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 19:50:39 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.35 22 2.38 1 2.38 10 2.38 4 0.100 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.859 0.542 0.438- 51 1.64 6 2.37 27 2.38 18 2.38 6 0.105 0.538 0.307- 44 1.67 9 2.35 5 2.37 26 2.37 7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.194- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.351 0.662 0.517- 76 1.63 43 1.69 80 1.70 78 1.74 74 1.75 12 0.850 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 35 2.36 1 2.36 15 2.36 14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38 20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.356 0.542 0.434- 43 1.62 27 2.36 6 2.37 38 2.38 27 0.608 0.540 0.309- 52 1.67 26 2.36 30 2.37 5 2.38 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.460 0.196- 25 2.34 7 2.36 27 2.37 28 2.37 31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.351 0.465 0.561- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.590 0.662 0.747- 75 1.60 77 1.60 56 1.66 74 1.69 43 0.361 0.595 0.518- 26 1.62 11 1.69 44 0.112 0.589 0.209- 59 1.01 6 1.67 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.121 0.604 0.779- 63 0.98 17 1.62 49 0.334 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.869 0.592 0.536- 66 0.98 5 1.64 52 0.616 0.591 0.211- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.67 56 0.597 0.596 0.746- 37 1.63 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.091 0.624 0.705- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.946 0.622 0.525- 51 0.98 67 0.514 0.595 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.105- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.436 0.752 0.658- 79 1.00 74 0.438 0.688 0.653- 42 1.69 11 1.75 75 0.786 0.680 0.718- 42 1.60 76 0.275 0.681 0.384- 11 1.63 77 0.551 0.679 0.886- 42 1.60 78 0.141 0.664 0.576- 11 1.74 79 0.436 0.792 0.659- 73 1.00 80 0.557 0.676 0.467- 11 1.70 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) 0.849365900 0.307673270 0.062787350 0.849940960 0.385170990 0.444455260 0.099308570 0.307451060 0.192736760 0.099517180 0.383455350 0.317881210 0.858824510 0.542001370 0.438473110 0.105005130 0.538227460 0.306653160 0.849751900 0.458681720 0.066101290 0.845585100 0.229765310 0.442207330 0.100199850 0.458815760 0.193727290 0.095409460 0.229022230 0.313742560 0.351295460 0.661805630 0.516658760 0.849733970 0.308008550 0.564972400 0.849800320 0.384257310 0.938859690 0.099667290 0.309202730 0.694281260 0.100386730 0.387763530 0.812654920 0.851114270 0.537298860 0.950897160 0.101874080 0.542780810 0.822568280 0.850897570 0.464122460 0.561244100 0.845606000 0.229035290 0.942619060 0.100563150 0.466627320 0.691529780 0.095781910 0.230160530 0.814910070 0.349222980 0.307712140 0.062787610 0.349472790 0.385894210 0.444445150 0.599252550 0.307830250 0.192659230 0.599940230 0.383776610 0.318406680 0.356254970 0.542126110 0.434172230 0.608380210 0.539889160 0.309014770 0.352279220 0.458566790 0.068009990 0.345400700 0.229677390 0.442028450 0.602520580 0.459824850 0.196310090 0.595546290 0.229401410 0.313872020 0.349041280 0.308228260 0.564398500 0.350359030 0.384429560 0.939583310 0.599167730 0.308466230 0.693574300 0.599778330 0.386500130 0.812457890 0.351707300 0.536797010 0.952842190 0.599724740 0.540681860 0.821250360 0.350665150 0.465192910 0.560939970 0.345785840 0.229028970 0.942743240 0.600493320 0.464781410 0.691431290 0.595592210 0.229751650 0.814657660 0.590268970 0.661709030 0.747415760 0.360852280 0.594985430 0.517669770 0.112346230 0.589450850 0.209038670 0.334648450 0.178212690 0.540592730 0.084304030 0.177304340 0.215950470 0.364141820 0.588964690 0.046879200 0.120549860 0.603723740 0.778616900 0.334495370 0.177518140 0.041075430 0.084635440 0.179550000 0.714034340 0.868996530 0.591642410 0.535924890 0.615638000 0.591022830 0.211305810 0.834381200 0.178379150 0.540923960 0.584685590 0.177758840 0.215859850 0.861132450 0.589753390 0.044425050 0.596856070 0.596268000 0.745650530 0.834567380 0.177513820 0.040908180 0.584524690 0.178913070 0.714443990 0.011998730 0.593875120 0.149526510 0.933548600 0.175147720 0.601171370 0.183295200 0.173752690 0.155798410 0.263554690 0.594080610 0.106278850 0.091428410 0.624400850 0.704583830 0.933556120 0.173898650 0.101052430 0.184173420 0.175770880 0.654247880 0.945678970 0.622496720 0.524972220 0.514161610 0.594985530 0.152445840 0.433744510 0.174709890 0.600775760 0.683676670 0.174168630 0.155717150 0.761983300 0.594565560 0.105263710 0.433508400 0.174015700 0.101231440 0.683849550 0.175401800 0.654390060 0.436081710 0.752039970 0.657952790 0.438325810 0.688430030 0.652513130 0.785735390 0.679595490 0.718304350 0.275278260 0.680741930 0.383790190 0.551171580 0.678841240 0.886498600 0.140975710 0.663856840 0.575822890 0.436127520 0.791552470 0.658723480 0.556949450 0.675551120 0.466929230 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) 0.84936590 0.30767327 0.06278735 0.84994096 0.38517099 0.44445526 0.09930857 0.30745106 0.19273676 0.09951718 0.38345535 0.31788121 0.85882451 0.54200137 0.43847311 0.10500513 0.53822746 0.30665316 0.84975190 0.45868172 0.06610129 0.84558510 0.22976531 0.44220733 0.10019985 0.45881576 0.19372729 0.09540946 0.22902223 0.31374256 0.35129546 0.66180563 0.51665876 0.84973397 0.30800855 0.56497240 0.84980032 0.38425731 0.93885969 0.09966729 0.30920273 0.69428126 0.10038673 0.38776353 0.81265492 0.85111427 0.53729886 0.95089716 0.10187408 0.54278081 0.82256828 0.85089757 0.46412246 0.56124410 0.84560600 0.22903529 0.94261906 0.10056315 0.46662732 0.69152978 0.09578191 0.23016053 0.81491007 0.34922298 0.30771214 0.06278761 0.34947279 0.38589421 0.44444515 0.59925255 0.30783025 0.19265923 0.59994023 0.38377661 0.31840668 0.35625497 0.54212611 0.43417223 0.60838021 0.53988916 0.30901477 0.35227922 0.45856679 0.06800999 0.34540070 0.22967739 0.44202845 0.60252058 0.45982485 0.19631009 0.59554629 0.22940141 0.31387202 0.34904128 0.30822826 0.56439850 0.35035903 0.38442956 0.93958331 0.59916773 0.30846623 0.69357430 0.59977833 0.38650013 0.81245789 0.35170730 0.53679701 0.95284219 0.59972474 0.54068186 0.82125036 0.35066515 0.46519291 0.56093997 0.34578584 0.22902897 0.94274324 0.60049332 0.46478141 0.69143129 0.59559221 0.22975165 0.81465766 0.59026897 0.66170903 0.74741576 0.36085228 0.59498543 0.51766977 0.11234623 0.58945085 0.20903867 0.33464845 0.17821269 0.54059273 0.08430403 0.17730434 0.21595047 0.36414182 0.58896469 0.04687920 0.12054986 0.60372374 0.77861690 0.33449537 0.17751814 0.04107543 0.08463544 0.17955000 0.71403434 0.86899653 0.59164241 0.53592489 0.61563800 0.59102283 0.21130581 0.83438120 0.17837915 0.54092396 0.58468559 0.17775884 0.21585985 0.86113245 0.58975339 0.04442505 0.59685607 0.59626800 0.74565053 0.83456738 0.17751382 0.04090818 0.58452469 0.17891307 0.71444399 0.01199873 0.59387512 0.14952651 0.93354860 0.17514772 0.60117137 0.18329520 0.17375269 0.15579841 0.26355469 0.59408061 0.10627885 0.09142841 0.62440085 0.70458383 0.93355612 0.17389865 0.10105243 0.18417342 0.17577088 0.65424788 0.94567897 0.62249672 0.52497222 0.51416161 0.59498553 0.15244584 0.43374451 0.17470989 0.60077576 0.68367667 0.17416863 0.15571715 0.76198330 0.59456556 0.10526371 0.43350840 0.17401570 0.10123144 0.68384955 0.17540180 0.65439006 0.43608171 0.75203997 0.65795279 0.43832581 0.68843003 0.65251313 0.78573539 0.67959549 0.71830435 0.27527826 0.68074193 0.38379019 0.55117158 0.67884124 0.88649860 0.14097571 0.66385684 0.57582289 0.43612752 0.79155247 0.65872348 0.55694945 0.67555112 0.46692923 position of ions in cartesian coordinates (Angst): 6.50877583 7.79219477 0.68044284 6.51318257 9.75491753 4.81667721 0.76101150 7.78656704 2.08873838 0.76261010 9.71146689 3.44496132 6.58125810 13.72683510 4.75184710 0.80466481 13.63125630 3.32328002 6.51173378 11.61666498 0.71635687 6.47980318 5.81908219 4.79231581 0.76784147 11.62005970 2.09947301 0.73113223 5.80026280 3.40010970 2.69201224 16.76102175 5.59916531 6.51159639 7.80068614 6.12275279 6.51210483 9.73177748 10.17466656 0.76376041 7.83093018 7.52410653 0.76927355 9.82057671 8.80695266 6.52217376 13.60773839 10.30511976 0.78067126 13.74657535 8.91438632 6.52051317 11.75445825 6.08234824 6.47996334 5.80059356 10.21540783 0.77062547 11.81789683 7.49428802 0.73398635 5.82909161 8.83139231 2.67613062 7.79317920 0.68044565 2.67804494 9.77323394 4.81656765 4.59213222 7.79617048 2.08789817 4.59740198 9.71960318 3.45065598 2.73001746 13.72999429 4.70523734 4.66207839 13.67334084 3.34887341 2.69955089 11.61375424 0.73704194 2.64684010 5.81685551 4.79037724 4.61717546 11.64561612 2.12746349 4.56373077 5.80986599 3.40151269 2.67473823 7.80625056 6.11653329 2.68483628 9.73613992 10.18250862 4.59148223 7.81227743 7.51644502 4.59616132 9.78857959 8.80481739 2.69516821 13.59502843 10.32619855 4.59575066 13.69341692 8.90010368 2.68718211 11.78156868 6.07905230 2.64979147 5.80043350 10.21675361 4.60164036 11.77114695 7.49322066 4.56408266 5.81873624 8.82865687 4.52329014 16.75857524 8.09993892 2.76524711 15.06872000 5.61012189 0.86092040 14.92855012 2.26540642 2.56444454 4.51345023 5.85854397 0.64603021 4.49044518 2.34031139 2.79045518 14.91623753 0.50804208 0.92378563 15.29002818 8.43807379 2.56327147 4.49585992 0.44514511 0.64856984 4.54731921 7.73817579 6.65920731 14.98405400 5.80795737 4.71769556 14.96836240 2.28997600 6.39394657 4.51766603 5.86213359 4.48050414 4.50195593 2.33932932 6.59894408 14.93621231 0.48144582 4.57376775 15.10120262 8.08080866 6.39537329 4.49575051 0.44333258 4.47927115 4.53118819 7.74261528 0.09194747 15.04060006 1.62045767 7.15387628 4.43582619 6.51505044 1.40460945 4.40049538 1.68842788 2.01964594 15.04580434 1.15177153 0.70062505 15.81370081 7.63575816 7.15393390 4.40419199 1.09513146 1.41133933 4.45160846 7.09025438 7.24683252 15.76547643 5.68926044 3.94007183 15.06872253 1.65209520 3.32382755 4.42473762 6.51076311 5.23908269 4.41102956 1.68754724 5.83915423 15.05808629 1.14077019 3.32201822 4.40715642 1.09707144 5.24040749 4.44226107 7.09179522 3.34173775 19.04631469 7.13040545 3.35893451 17.43531663 7.07145444 6.02116887 17.21157130 7.78445100 2.10948483 17.24060627 4.15923407 4.22368293 17.19246901 9.60721582 1.08031096 16.81297110 6.24034237 3.34208880 20.04701617 7.13875762 4.26795933 17.10914278 5.06023347 -------------------------------------------------------------------------------------------------------- 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 810208. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9193. 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 2350 Maximum index for augmentation-charges 4210 (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) : 0.2102568E+04 (-0.1160327E+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 = 23810.91453621 -Hartree energ DENC = -37986.31254389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13349716 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00653807 eigenvalues EBANDS = -532.26090099 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.56847944 eV energy without entropy = 2102.56194137 energy(sigma->0) = 2102.56630009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2244632E+04 (-0.2154270E+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 = 23810.91453621 -Hartree energ DENC = -37986.31254389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13349716 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01753604 eigenvalues EBANDS = -2776.90433954 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.06396115 eV energy without entropy = -142.08149718 energy(sigma->0) = -142.06980649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3240878E+03 (-0.3207994E+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 = 23810.91453621 -Hartree energ DENC = -37986.31254389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13349716 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02173450 eigenvalues EBANDS = -3100.95284550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.15173765 eV energy without entropy = -466.13000315 energy(sigma->0) = -466.14449281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1278036E+02 (-0.1272961E+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 = 23810.91453621 -Hartree energ DENC = -37986.31254389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13349716 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02453359 eigenvalues EBANDS = -3113.73041032 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.93210156 eV energy without entropy = -478.90756796 energy(sigma->0) = -478.92392369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4615124E+00 (-0.4612902E+00) number of electron 325.9999909 magnetization augmentation part 12.2162352 magnetization Broyden mixing: rms(total) = 0.42744E+01 rms(broyden)= 0.42711E+01 rms(prec ) = 0.44611E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -37986.31254389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13349716 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02461923 eigenvalues EBANDS = -3114.19183708 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.39361395 eV energy without entropy = -479.36899472 energy(sigma->0) = -479.38540754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.3176916E+02 (-0.1440383E+02) number of electron 325.9999921 magnetization augmentation part 9.4317451 magnetization Broyden mixing: rms(total) = 0.27061E+01 rms(broyden)= 0.27042E+01 rms(prec ) = 0.27651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 0.9076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38392.12478202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45441266 PAW double counting = 19901.09962678 -19232.15276137 entropy T*S EENTRO = 0.01071697 eigenvalues EBANDS = -2696.70807726 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.62445382 eV energy without entropy = -447.63517079 energy(sigma->0) = -447.62802615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.7081062E+00 (-0.5776277E+01) number of electron 325.9999912 magnetization augmentation part 9.1191947 magnetization Broyden mixing: rms(total) = 0.13648E+01 rms(broyden)= 0.13631E+01 rms(prec ) = 0.14343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9970 1.2005 0.7935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38443.69186975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.44019936 PAW double counting = 26855.34260051 -26186.40679435 entropy T*S EENTRO = -0.01396949 eigenvalues EBANDS = -2649.79913674 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.33256005 eV energy without entropy = -448.31859056 energy(sigma->0) = -448.32790355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) : 0.1442510E+01 (-0.8375403E+00) number of electron 325.9999922 magnetization augmentation part 9.0146356 magnetization Broyden mixing: rms(total) = 0.99450E+00 rms(broyden)= 0.99194E+00 rms(prec ) = 0.10727E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0209 1.2826 1.2826 0.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38450.97135550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04730996 PAW double counting = 30826.35913528 -30157.05121821 entropy T*S EENTRO = 0.00426427 eigenvalues EBANDS = -2644.07459611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.89004991 eV energy without entropy = -446.89431418 energy(sigma->0) = -446.89147133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4800204E+00 (-0.1321696E+01) number of electron 325.9999914 magnetization augmentation part 9.4220443 magnetization Broyden mixing: rms(total) = 0.55665E+00 rms(broyden)= 0.55226E+00 rms(prec ) = 0.64408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 2.2143 0.9621 0.9621 0.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38466.63268111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.34557885 PAW double counting = 32886.89011234 -32217.38831229 entropy T*S EENTRO = -0.01382650 eigenvalues EBANDS = -2629.40731126 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.41002955 eV energy without entropy = -446.39620305 energy(sigma->0) = -446.40542072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) : 0.3340914E+00 (-0.8845385E-01) number of electron 325.9999926 magnetization augmentation part 9.0940482 magnetization Broyden mixing: rms(total) = 0.59657E+00 rms(broyden)= 0.59242E+00 rms(prec ) = 0.67327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0810 2.2698 1.0465 1.0465 0.6943 0.3478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38496.65266101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38741564 PAW double counting = 34968.26270069 -34298.99778579 entropy T*S EENTRO = -0.00057208 eigenvalues EBANDS = -2601.87144601 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07593815 eV energy without entropy = -446.07536607 energy(sigma->0) = -446.07574745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.2884550E+00 (-0.3576848E+00) number of electron 325.9999915 magnetization augmentation part 9.3011840 magnetization Broyden mixing: rms(total) = 0.32033E+00 rms(broyden)= 0.31530E+00 rms(prec ) = 0.36837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0662 2.3069 1.3302 0.9487 0.9487 0.5443 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38501.75483229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67126351 PAW double counting = 35000.70375282 -34331.34288259 entropy T*S EENTRO = -0.05255495 eigenvalues EBANDS = -2596.80864005 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78748314 eV energy without entropy = -445.73492819 energy(sigma->0) = -445.76996482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1420323E-01 (-0.1127210E+00) number of electron 325.9999921 magnetization augmentation part 9.1520278 magnetization Broyden mixing: rms(total) = 0.23002E+00 rms(broyden)= 0.22771E+00 rms(prec ) = 0.25737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 2.1985 1.7011 0.8635 0.8635 0.9432 0.5364 0.3079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38500.33116540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85315496 PAW double counting = 34982.92300506 -34313.53396383 entropy T*S EENTRO = -0.04804488 eigenvalues EBANDS = -2598.43267624 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77327991 eV energy without entropy = -445.72523503 energy(sigma->0) = -445.75726495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.6316725E-02 (-0.6861817E-01) number of electron 325.9999916 magnetization augmentation part 9.2856953 magnetization Broyden mixing: rms(total) = 0.23754E+00 rms(broyden)= 0.23570E+00 rms(prec ) = 0.27368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1180 2.3265 2.3265 0.8775 0.8775 0.8854 0.8854 0.4680 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38500.00355402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77836648 PAW double counting = 34819.18544806 -34149.71175470 entropy T*S EENTRO = -0.06720031 eigenvalues EBANDS = -2598.75731255 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77959663 eV energy without entropy = -445.71239632 energy(sigma->0) = -445.75719653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2865594E-01 (-0.2472310E-01) number of electron 325.9999920 magnetization augmentation part 9.2074233 magnetization Broyden mixing: rms(total) = 0.51246E-01 rms(broyden)= 0.48168E-01 rms(prec ) = 0.54751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1720 2.7110 2.5263 1.0591 0.8563 0.8563 0.8971 0.8971 0.4495 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.71253814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87539118 PAW double counting = 34724.28319083 -34054.79268826 entropy T*S EENTRO = -0.07320384 eigenvalues EBANDS = -2599.12750288 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75094070 eV energy without entropy = -445.67773686 energy(sigma->0) = -445.72653942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.7191924E-02 (-0.1556991E-02) number of electron 325.9999920 magnetization augmentation part 9.2111762 magnetization Broyden mixing: rms(total) = 0.55670E-01 rms(broyden)= 0.55509E-01 rms(prec ) = 0.63614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1254 2.7537 2.4883 1.1931 0.9014 0.9014 0.8026 0.8026 0.6499 0.4642 0.2963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.36014695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90970567 PAW double counting = 34649.89492235 -33980.37251900 entropy T*S EENTRO = -0.07306986 eigenvalues EBANDS = -2599.55343524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75813262 eV energy without entropy = -445.68506276 energy(sigma->0) = -445.73377600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.7770289E-03 (-0.4842969E-03) number of electron 325.9999919 magnetization augmentation part 9.2214277 magnetization Broyden mixing: rms(total) = 0.24224E-01 rms(broyden)= 0.24160E-01 rms(prec ) = 0.28056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1195 2.9026 2.4280 1.3061 0.9841 0.9841 0.8644 0.7759 0.7759 0.2961 0.4524 0.5451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.66733883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93239573 PAW double counting = 34647.14070247 -33977.61909816 entropy T*S EENTRO = -0.07532186 eigenvalues EBANDS = -2599.26510535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75735559 eV energy without entropy = -445.68203373 energy(sigma->0) = -445.73224830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1654276E-02 (-0.1808618E-03) number of electron 325.9999919 magnetization augmentation part 9.2279309 magnetization Broyden mixing: rms(total) = 0.13069E-01 rms(broyden)= 0.12745E-01 rms(prec ) = 0.16047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1624 2.9175 2.2566 2.2566 0.9030 0.9030 0.8728 0.8728 0.7797 0.7797 0.2961 0.4558 0.6547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38500.00187167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95881017 PAW double counting = 34649.04501045 -33979.52737890 entropy T*S EENTRO = -0.07738219 eigenvalues EBANDS = -2598.95260815 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75900987 eV energy without entropy = -445.68162768 energy(sigma->0) = -445.73321580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2701512E-02 (-0.4655130E-04) number of electron 325.9999919 magnetization augmentation part 9.2240948 magnetization Broyden mixing: rms(total) = 0.42392E-02 rms(broyden)= 0.42253E-02 rms(prec ) = 0.65086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 3.2592 2.4461 2.4029 0.9410 0.9410 1.1006 0.7827 0.7827 0.9437 0.8565 0.2961 0.4554 0.6154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38500.04862415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97851062 PAW double counting = 34658.28242413 -33988.77365602 entropy T*S EENTRO = -0.07697213 eigenvalues EBANDS = -2598.91980424 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76171138 eV energy without entropy = -445.68473925 energy(sigma->0) = -445.73605400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2464270E-02 (-0.6004425E-04) number of electron 325.9999919 magnetization augmentation part 9.2303932 magnetization Broyden mixing: rms(total) = 0.21925E-01 rms(broyden)= 0.21866E-01 rms(prec ) = 0.25537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 3.1952 2.4600 2.4600 0.9866 0.9866 1.0973 1.0973 0.7847 0.7847 0.8916 0.2961 0.4552 0.6464 0.6464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.67734849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96830622 PAW double counting = 34644.53017282 -33975.02015238 entropy T*S EENTRO = -0.07791066 eigenvalues EBANDS = -2599.28365357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76417565 eV energy without entropy = -445.68626499 energy(sigma->0) = -445.73820543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7326802E-03 (-0.4252187E-04) number of electron 325.9999919 magnetization augmentation part 9.2233403 magnetization Broyden mixing: rms(total) = 0.65300E-02 rms(broyden)= 0.62197E-02 rms(prec ) = 0.73333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2154 3.5927 2.3652 2.3652 1.6211 0.9230 0.9230 1.0237 1.0237 0.7902 0.7902 0.2961 0.4547 0.7023 0.7023 0.6580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.52267759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96939861 PAW double counting = 34648.70754976 -33979.19884648 entropy T*S EENTRO = -0.07643631 eigenvalues EBANDS = -2599.44030673 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76490833 eV energy without entropy = -445.68847202 energy(sigma->0) = -445.73942956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1430365E-02 (-0.2846830E-04) number of electron 325.9999919 magnetization augmentation part 9.2232120 magnetization Broyden mixing: rms(total) = 0.84159E-02 rms(broyden)= 0.83964E-02 rms(prec ) = 0.95850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 4.4333 2.8197 2.3665 1.9441 1.1333 1.1333 1.0078 1.0078 0.7885 0.7885 0.2961 0.7808 0.7808 0.4549 0.6469 0.5683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.22654145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96383196 PAW double counting = 34647.54783448 -33978.03622025 entropy T*S EENTRO = -0.07621877 eigenvalues EBANDS = -2599.73543507 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76633870 eV energy without entropy = -445.69011993 energy(sigma->0) = -445.74093244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.6248525E-03 (-0.1431475E-04) number of electron 325.9999919 magnetization augmentation part 9.2262391 magnetization Broyden mixing: rms(total) = 0.25601E-02 rms(broyden)= 0.24582E-02 rms(prec ) = 0.28720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 5.6952 2.9873 2.4766 1.5879 1.3097 1.3097 0.9827 0.9827 0.9038 0.9038 0.7591 0.7591 0.2961 0.4549 0.6687 0.6687 0.5921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.15744053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96454677 PAW double counting = 34651.32904341 -33981.81701140 entropy T*S EENTRO = -0.07685049 eigenvalues EBANDS = -2599.80566173 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76696355 eV energy without entropy = -445.69011306 energy(sigma->0) = -445.74134672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.2608992E-03 (-0.7250838E-05) number of electron 325.9999919 magnetization augmentation part 9.2257486 magnetization Broyden mixing: rms(total) = 0.30080E-02 rms(broyden)= 0.30032E-02 rms(prec ) = 0.33784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 6.6204 3.1350 2.3787 2.1345 1.2799 1.0448 1.0448 0.9248 0.9248 0.2961 0.7714 0.7714 0.9225 0.8353 0.8353 0.4549 0.6211 0.6211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.16681217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96825967 PAW double counting = 34654.15396648 -33984.64327543 entropy T*S EENTRO = -0.07688438 eigenvalues EBANDS = -2599.79888903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76722445 eV energy without entropy = -445.69034007 energy(sigma->0) = -445.74159632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1296 total energy-change (2. order) :-0.1072998E-03 (-0.2394780E-05) number of electron 325.9999919 magnetization augmentation part 9.2251957 magnetization Broyden mixing: rms(total) = 0.10082E-02 rms(broyden)= 0.10007E-02 rms(prec ) = 0.11296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 6.7118 3.0617 2.2957 2.2248 1.3997 1.0265 1.0265 1.0669 1.0669 0.8950 0.8950 0.2961 0.7675 0.7675 0.7997 0.7997 0.4549 0.6155 0.6155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.09572950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96523800 PAW double counting = 34652.91047124 -33983.39953818 entropy T*S EENTRO = -0.07678386 eigenvalues EBANDS = -2599.86739985 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76733175 eV energy without entropy = -445.69054789 energy(sigma->0) = -445.74173713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.5172758E-04 (-0.1125855E-05) number of electron 325.9999919 magnetization augmentation part 9.2248215 magnetization Broyden mixing: rms(total) = 0.91280E-03 rms(broyden)= 0.89963E-03 rms(prec ) = 0.10500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 7.1159 2.9936 2.4474 2.4474 1.4230 1.4230 0.9826 0.9826 0.2961 0.9206 0.9206 0.9738 0.9738 0.7763 0.7763 0.8165 0.8165 0.4549 0.6264 0.6264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.07228033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96498693 PAW double counting = 34651.66933240 -33982.15852413 entropy T*S EENTRO = -0.07669050 eigenvalues EBANDS = -2599.89061825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76738348 eV energy without entropy = -445.69069298 energy(sigma->0) = -445.74181998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6459783E-04 (-0.4637824E-06) number of electron 325.9999919 magnetization augmentation part 9.2245415 magnetization Broyden mixing: rms(total) = 0.19629E-02 rms(broyden)= 0.19592E-02 rms(prec ) = 0.22581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 7.3594 3.2006 2.6057 2.6057 1.6030 1.6030 1.0256 1.0256 0.2961 0.9142 0.9142 1.0110 1.0110 0.9791 0.7672 0.7672 0.4549 0.7815 0.7815 0.6208 0.6208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.03829357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96448230 PAW double counting = 34651.26043611 -33981.74921041 entropy T*S EENTRO = -0.07661321 eigenvalues EBANDS = -2599.92465972 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76744807 eV energy without entropy = -445.69083487 energy(sigma->0) = -445.74191034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3433988E-04 (-0.3557779E-06) number of electron 325.9999919 magnetization augmentation part 9.2250889 magnetization Broyden mixing: rms(total) = 0.28841E-03 rms(broyden)= 0.26058E-03 rms(prec ) = 0.29474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4948 7.5454 3.1164 3.1164 2.4468 1.7865 1.4623 1.4623 1.0590 1.0590 0.2961 0.9120 0.9120 0.9849 0.9849 0.7688 0.7688 0.4549 0.8423 0.8423 0.8223 0.6216 0.6216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.02072259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96421212 PAW double counting = 34651.46954396 -33981.95800907 entropy T*S EENTRO = -0.07672019 eigenvalues EBANDS = -2599.94219707 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76748241 eV energy without entropy = -445.69076223 energy(sigma->0) = -445.74190902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1652556E-04 (-0.1895011E-06) number of electron 325.9999919 magnetization augmentation part 9.2252747 magnetization Broyden mixing: rms(total) = 0.55769E-03 rms(broyden)= 0.55141E-03 rms(prec ) = 0.63581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 7.6723 3.4897 2.9095 2.3636 2.0539 1.1035 1.1035 1.2673 1.2673 0.2961 1.0862 1.0862 0.8981 0.8981 0.7683 0.7683 0.9501 0.9501 0.4549 0.8041 0.8041 0.6222 0.6222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.01626123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96455559 PAW double counting = 34651.41672665 -33981.90541431 entropy T*S EENTRO = -0.07676775 eigenvalues EBANDS = -2599.94674831 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76749894 eV energy without entropy = -445.69073119 energy(sigma->0) = -445.74190969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5220740E-05 (-0.5407743E-07) number of electron 325.9999919 magnetization augmentation part 9.2252747 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23810.91453621 -Hartree energ DENC = -38499.01098248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96462251 PAW double counting = 34651.53421239 -33982.02310009 entropy T*S EENTRO = -0.07675084 eigenvalues EBANDS = -2599.95191607 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76750416 eV energy without entropy = -445.69075332 energy(sigma->0) = -445.74192055 -------------------------------------------------------------------------------------------------------- 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 -89.9139 2 -89.9218 3 -89.9071 4 -89.8938 5 -90.0583 6 -90.0635 7 -89.7746 8 -90.2541 9 -89.7796 10 -90.2464 11 -89.9328 12 -89.8752 13 -89.9129 14 -89.8993 15 -89.9921 16 -90.1302 17 -90.1288 18 -89.9000 19 -90.2423 20 -89.9544 21 -90.2571 22 -89.9083 23 -89.9409 24 -89.9125 25 -89.8939 26 -90.0102 27 -90.0809 28 -89.7631 29 -90.2606 30 -89.7882 31 -90.2476 32 -89.8847 33 -89.9147 34 -89.8863 35 -89.9621 36 -90.1009 37 -90.2184 38 -89.9115 39 -90.2400 40 -89.9414 41 -90.2520 42 -90.1567 43 -76.1607 44 -76.7984 45 -77.0311 46 -77.0284 47 -76.7630 48 -76.3693 49 -77.0283 50 -77.0365 51 -76.4305 52 -76.8080 53 -77.0203 54 -77.0272 55 -76.8155 56 -76.5461 57 -77.0310 58 -77.0248 59 -39.9949 60 -40.3330 61 -40.3620 62 -39.9139 63 -39.8510 64 -40.3618 65 -40.3387 66 -40.0529 67 -39.9698 68 -40.3442 69 -40.3602 70 -39.9490 71 -40.3606 72 -40.3312 73 -37.2662 74 -68.2208 75 -80.3511 76 -79.4529 77 -80.3478 78 -79.7835 79 -77.7125 80 -79.4140 E-fermi : -0.9410 XC(G=0): -5.5328 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.7829 2.00000 2 -24.2760 2.00000 3 -24.1332 2.00000 4 -23.4853 2.00000 5 -23.0354 2.00000 6 -21.8662 2.00000 7 -21.7675 2.00000 8 -21.7240 2.00000 9 -21.6314 2.00000 10 -21.2375 2.00000 11 -21.2361 2.00000 12 -21.2347 2.00000 13 -21.2315 2.00000 14 -21.0490 2.00000 15 -21.0211 2.00000 16 -20.7986 2.00000 17 -20.7384 2.00000 18 -20.6918 2.00000 19 -20.5717 2.00000 20 -20.5391 2.00000 21 -20.4530 2.00000 22 -20.1543 2.00000 23 -14.9918 2.00000 24 -12.4164 2.00000 25 -11.7282 2.00000 26 -11.4140 2.00000 27 -11.3430 2.00000 28 -10.9942 2.00000 29 -10.9344 2.00000 30 -10.7898 2.00000 31 -10.6254 2.00000 32 -10.4629 2.00000 33 -10.4592 2.00000 34 -10.3499 2.00000 35 -10.3340 2.00000 36 -10.2299 2.00000 37 -10.1616 2.00000 38 -10.1137 2.00000 39 -10.0999 2.00000 40 -10.0638 2.00000 41 -9.7193 2.00000 42 -9.6978 2.00000 43 -9.6783 2.00000 44 -9.6300 2.00000 45 -9.5392 2.00000 46 -9.3641 2.00000 47 -9.2703 2.00000 48 -9.2167 2.00000 49 -9.1092 2.00000 50 -8.8833 2.00000 51 -8.8758 2.00000 52 -8.7280 2.00000 53 -8.6900 2.00000 54 -8.5176 2.00000 55 -8.3327 2.00000 56 -8.1340 2.00000 57 -7.9065 2.00000 58 -7.8763 2.00000 59 -7.8112 2.00000 60 -7.7669 2.00000 61 -7.6982 2.00000 62 -7.6523 2.00000 63 -7.5210 2.00000 64 -7.3314 2.00000 65 -7.1698 2.00000 66 -7.0505 2.00000 67 -7.0172 2.00000 68 -6.9697 2.00000 69 -6.9008 2.00000 70 -6.8985 2.00000 71 -6.7998 2.00000 72 -6.6958 2.00000 73 -6.6584 2.00000 74 -6.5522 2.00000 75 -6.4256 2.00000 76 -6.3394 2.00000 77 -6.3271 2.00000 78 -6.2807 2.00000 79 -6.1899 2.00000 80 -5.9236 2.00000 81 -5.8950 2.00000 82 -5.8565 2.00000 83 -5.7731 2.00000 84 -5.7572 2.00000 85 -5.6312 2.00000 86 -5.5700 2.00000 87 -5.5445 2.00000 88 -5.4917 2.00000 89 -5.4766 2.00000 90 -5.2527 2.00000 91 -5.1791 2.00000 92 -5.1694 2.00000 93 -5.0919 2.00000 94 -5.0573 2.00000 95 -5.0516 2.00000 96 -5.0475 2.00000 97 -4.9251 2.00000 98 -4.8557 2.00000 99 -4.8335 2.00000 100 -4.7821 2.00000 101 -4.7730 2.00000 102 -4.7455 2.00000 103 -4.7019 2.00000 104 -4.6810 2.00000 105 -4.6671 2.00000 106 -4.6347 2.00000 107 -4.6200 2.00000 108 -4.5262 2.00000 109 -4.4905 2.00000 110 -4.4809 2.00000 111 -4.4465 2.00000 112 -4.3418 2.00000 113 -4.3062 2.00000 114 -4.2473 2.00000 115 -4.2089 2.00000 116 -4.1740 2.00000 117 -4.1567 2.00000 118 -4.1363 2.00000 119 -4.0717 2.00000 120 -4.0493 2.00000 121 -3.9695 2.00000 122 -3.8901 2.00000 123 -3.8224 2.00000 124 -3.7838 2.00000 125 -3.7230 2.00000 126 -3.6790 2.00000 127 -3.6339 2.00000 128 -3.6128 2.00000 129 -3.5662 2.00000 130 -3.5413 2.00000 131 -3.5166 2.00000 132 -3.4744 2.00000 133 -3.4577 2.00000 134 -3.3550 2.00000 135 -3.2384 2.00000 136 -3.2096 2.00000 137 -3.0463 2.00000 138 -2.6705 2.00000 139 -2.6653 2.00000 140 -2.5981 2.00000 141 -2.4920 2.00000 142 -2.4059 2.00000 143 -2.3868 2.00000 144 -2.3659 2.00000 145 -2.3499 2.00000 146 -2.2963 2.00000 147 -2.2861 2.00000 148 -2.2759 2.00000 149 -2.2455 2.00000 150 -2.1503 2.00000 151 -2.0702 2.00000 152 -2.0209 2.00000 153 -2.0064 2.00000 154 -1.9427 2.00000 155 -1.9115 2.00000 156 -1.9056 2.00000 157 -1.8374 2.00000 158 -1.7550 2.00000 159 -1.6609 2.00000 160 -1.5004 2.00056 161 -1.1137 2.00904 162 -0.9889 1.39268 163 -0.9439 1.02467 164 -0.6565 -0.06185 165 0.2527 -0.00000 166 0.5767 -0.00000 167 0.5849 -0.00000 168 0.6460 -0.00000 169 0.6497 -0.00000 170 0.6506 -0.00000 171 0.8345 -0.00000 172 0.8611 -0.00000 173 0.9149 -0.00000 174 0.9229 -0.00000 175 0.9998 -0.00000 176 1.1285 -0.00000 177 1.1640 -0.00000 178 1.3082 -0.00000 179 1.5350 -0.00000 180 1.5542 -0.00000 181 1.6498 -0.00000 182 1.6649 -0.00000 183 2.0086 -0.00000 184 2.0193 -0.00000 185 2.0776 -0.00000 186 2.1610 -0.00000 187 2.2183 -0.00000 188 2.2418 -0.00000 189 2.3438 -0.00000 190 2.3782 -0.00000 191 2.4104 -0.00000 192 2.4271 -0.00000 193 2.4788 -0.00000 194 2.5201 -0.00000 195 2.5557 -0.00000 196 2.7445 -0.00000 197 2.7520 -0.00000 198 2.7934 -0.00000 199 2.9316 -0.00000 200 3.0384 -0.00000 201 3.1143 -0.00000 202 3.1255 -0.00000 203 3.1325 -0.00000 204 3.1595 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.7820 2.00000 2 -24.2749 2.00000 3 -24.1331 2.00000 4 -23.4859 2.00000 5 -23.0337 2.00000 6 -21.8653 2.00000 7 -21.6113 2.00000 8 -21.6082 2.00000 9 -21.5777 2.00000 10 -21.5752 2.00000 11 -21.4689 2.00000 12 -21.4419 2.00000 13 -20.9190 2.00000 14 -20.9167 2.00000 15 -20.8802 2.00000 16 -20.8766 2.00000 17 -20.6912 2.00000 18 -20.6425 2.00000 19 -20.6288 2.00000 20 -20.5555 2.00000 21 -20.5246 2.00000 22 -20.1548 2.00000 23 -14.9907 2.00000 24 -11.8890 2.00000 25 -11.8803 2.00000 26 -11.2499 2.00000 27 -11.2381 2.00000 28 -11.0046 2.00000 29 -10.9987 2.00000 30 -10.8821 2.00000 31 -10.8713 2.00000 32 -10.7208 2.00000 33 -10.6907 2.00000 34 -10.5701 2.00000 35 -10.5469 2.00000 36 -10.3537 2.00000 37 -10.3511 2.00000 38 -10.3252 2.00000 39 -10.3116 2.00000 40 -9.7626 2.00000 41 -9.7345 2.00000 42 -9.6320 2.00000 43 -9.6119 2.00000 44 -9.5852 2.00000 45 -9.4539 2.00000 46 -9.4483 2.00000 47 -9.4353 2.00000 48 -9.3378 2.00000 49 -9.3073 2.00000 50 -8.7283 2.00000 51 -8.6985 2.00000 52 -8.5779 2.00000 53 -8.5152 2.00000 54 -8.4977 2.00000 55 -8.4205 2.00000 56 -8.2638 2.00000 57 -8.0841 2.00000 58 -7.7247 2.00000 59 -7.6488 2.00000 60 -7.5973 2.00000 61 -7.5855 2.00000 62 -7.4979 2.00000 63 -7.4047 2.00000 64 -7.2983 2.00000 65 -7.0699 2.00000 66 -6.9296 2.00000 67 -6.8334 2.00000 68 -6.7545 2.00000 69 -6.7143 2.00000 70 -6.6645 2.00000 71 -6.5006 2.00000 72 -6.4371 2.00000 73 -6.3765 2.00000 74 -6.2500 2.00000 75 -6.1003 2.00000 76 -6.0431 2.00000 77 -6.0105 2.00000 78 -5.9827 2.00000 79 -5.8665 2.00000 80 -5.8414 2.00000 81 -5.8229 2.00000 82 -5.7215 2.00000 83 -5.6274 2.00000 84 -5.5196 2.00000 85 -5.5164 2.00000 86 -5.4459 2.00000 87 -5.4289 2.00000 88 -5.4100 2.00000 89 -5.3941 2.00000 90 -5.3098 2.00000 91 -5.2847 2.00000 92 -5.2717 2.00000 93 -5.2076 2.00000 94 -5.1923 2.00000 95 -5.1267 2.00000 96 -5.0635 2.00000 97 -5.0279 2.00000 98 -5.0044 2.00000 99 -4.9830 2.00000 100 -4.9382 2.00000 101 -4.9218 2.00000 102 -4.8448 2.00000 103 -4.7696 2.00000 104 -4.7354 2.00000 105 -4.6717 2.00000 106 -4.6107 2.00000 107 -4.5919 2.00000 108 -4.5569 2.00000 109 -4.5471 2.00000 110 -4.5077 2.00000 111 -4.4726 2.00000 112 -4.3948 2.00000 113 -4.3596 2.00000 114 -4.3417 2.00000 115 -4.2834 2.00000 116 -4.2504 2.00000 117 -4.2229 2.00000 118 -4.1881 2.00000 119 -4.1260 2.00000 120 -4.0555 2.00000 121 -4.0369 2.00000 122 -3.9754 2.00000 123 -3.9383 2.00000 124 -3.9224 2.00000 125 -3.8468 2.00000 126 -3.8372 2.00000 127 -3.7684 2.00000 128 -3.7596 2.00000 129 -3.6746 2.00000 130 -3.6323 2.00000 131 -3.5056 2.00000 132 -3.4125 2.00000 133 -3.3899 2.00000 134 -3.3638 2.00000 135 -3.3079 2.00000 136 -3.2920 2.00000 137 -3.2609 2.00000 138 -3.1596 2.00000 139 -3.1126 2.00000 140 -3.1030 2.00000 141 -3.0613 2.00000 142 -3.0345 2.00000 143 -2.9444 2.00000 144 -2.9323 2.00000 145 -2.6304 2.00000 146 -2.5779 2.00000 147 -2.3918 2.00000 148 -2.3883 2.00000 149 -2.2745 2.00000 150 -2.2663 2.00000 151 -2.2045 2.00000 152 -2.1993 2.00000 153 -2.0977 2.00000 154 -2.0891 2.00000 155 -1.9853 2.00000 156 -1.9431 2.00000 157 -1.9317 2.00000 158 -1.9177 2.00000 159 -1.9011 2.00000 160 -1.8561 2.00000 161 -1.8039 2.00000 162 -1.7160 2.00000 163 -1.6917 2.00000 164 -0.9478 1.05775 165 0.3302 -0.00000 166 0.3393 -0.00000 167 0.7916 -0.00000 168 0.7955 -0.00000 169 1.4452 -0.00000 170 1.5090 -0.00000 171 1.5703 -0.00000 172 1.5787 -0.00000 173 1.5943 -0.00000 174 1.6115 -0.00000 175 1.7288 -0.00000 176 1.7428 -0.00000 177 1.9189 -0.00000 178 1.9429 -0.00000 179 2.1383 -0.00000 180 2.1705 -0.00000 181 2.1896 -0.00000 182 2.2051 -0.00000 183 2.3110 -0.00000 184 2.3132 -0.00000 185 2.3197 -0.00000 186 2.3467 -0.00000 187 2.3569 -0.00000 188 2.3714 -0.00000 189 2.5374 -0.00000 190 2.5528 -0.00000 191 2.5846 -0.00000 192 2.6048 -0.00000 193 2.7628 -0.00000 194 2.7882 -0.00000 195 3.2520 -0.00000 196 3.2698 -0.00000 197 3.3606 -0.00000 198 3.3818 -0.00000 199 3.4299 -0.00000 200 3.4437 -0.00000 201 3.4866 -0.00000 202 3.4893 -0.00000 203 3.5737 -0.00000 204 3.6191 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.7824 2.00000 2 -24.2755 2.00000 3 -24.1326 2.00000 4 -23.4850 2.00000 5 -23.0349 2.00000 6 -21.8657 2.00000 7 -21.7509 2.00000 8 -21.7414 2.00000 9 -21.6312 2.00000 10 -21.2367 2.00000 11 -21.2359 2.00000 12 -21.2351 2.00000 13 -21.2318 2.00000 14 -21.0489 2.00000 15 -21.0210 2.00000 16 -20.7753 2.00000 17 -20.7598 2.00000 18 -20.6955 2.00000 19 -20.5665 2.00000 20 -20.5375 2.00000 21 -20.4547 2.00000 22 -20.1548 2.00000 23 -14.9917 2.00000 24 -12.1721 2.00000 25 -12.1310 2.00000 26 -11.5232 2.00000 27 -11.4660 2.00000 28 -10.8759 2.00000 29 -10.7878 2.00000 30 -10.4161 2.00000 31 -10.4000 2.00000 32 -10.3908 2.00000 33 -10.3672 2.00000 34 -10.3033 2.00000 35 -10.2296 2.00000 36 -10.2090 2.00000 37 -10.1934 2.00000 38 -10.1579 2.00000 39 -10.1344 2.00000 40 -10.1080 2.00000 41 -10.0743 2.00000 42 -9.7467 2.00000 43 -9.7233 2.00000 44 -9.6883 2.00000 45 -9.6480 2.00000 46 -9.4116 2.00000 47 -9.3630 2.00000 48 -9.3445 2.00000 49 -9.1625 2.00000 50 -8.8488 2.00000 51 -8.8400 2.00000 52 -8.7965 2.00000 53 -8.7403 2.00000 54 -8.3386 2.00000 55 -8.3190 2.00000 56 -8.3053 2.00000 57 -8.2303 2.00000 58 -7.8407 2.00000 59 -7.7984 2.00000 60 -7.7280 2.00000 61 -7.6624 2.00000 62 -7.4747 2.00000 63 -7.3381 2.00000 64 -7.0356 2.00000 65 -6.9746 2.00000 66 -6.9289 2.00000 67 -6.9080 2.00000 68 -6.9009 2.00000 69 -6.8874 2.00000 70 -6.8517 2.00000 71 -6.7840 2.00000 72 -6.6977 2.00000 73 -6.6637 2.00000 74 -6.6173 2.00000 75 -6.4584 2.00000 76 -6.3759 2.00000 77 -6.3279 2.00000 78 -6.2495 2.00000 79 -6.1941 2.00000 80 -6.1390 2.00000 81 -5.9839 2.00000 82 -5.8560 2.00000 83 -5.8180 2.00000 84 -5.6007 2.00000 85 -5.5509 2.00000 86 -5.4986 2.00000 87 -5.4833 2.00000 88 -5.4709 2.00000 89 -5.4597 2.00000 90 -5.4390 2.00000 91 -5.4224 2.00000 92 -5.3610 2.00000 93 -5.2864 2.00000 94 -5.2218 2.00000 95 -5.1768 2.00000 96 -5.1127 2.00000 97 -5.0858 2.00000 98 -4.9975 2.00000 99 -4.8537 2.00000 100 -4.8467 2.00000 101 -4.8189 2.00000 102 -4.7679 2.00000 103 -4.7362 2.00000 104 -4.6781 2.00000 105 -4.6278 2.00000 106 -4.6162 2.00000 107 -4.5841 2.00000 108 -4.5592 2.00000 109 -4.5381 2.00000 110 -4.4422 2.00000 111 -4.4111 2.00000 112 -4.3456 2.00000 113 -4.3288 2.00000 114 -4.2914 2.00000 115 -4.2042 2.00000 116 -4.1658 2.00000 117 -4.1282 2.00000 118 -4.0151 2.00000 119 -4.0017 2.00000 120 -3.9538 2.00000 121 -3.7995 2.00000 122 -3.7470 2.00000 123 -3.6821 2.00000 124 -3.6674 2.00000 125 -3.6098 2.00000 126 -3.5375 2.00000 127 -3.5142 2.00000 128 -3.4942 2.00000 129 -3.4868 2.00000 130 -3.4728 2.00000 131 -3.4293 2.00000 132 -3.3976 2.00000 133 -3.3762 2.00000 134 -3.2017 2.00000 135 -3.1884 2.00000 136 -3.0552 2.00000 137 -3.0296 2.00000 138 -2.9928 2.00000 139 -2.8775 2.00000 140 -2.8009 2.00000 141 -2.7487 2.00000 142 -2.7331 2.00000 143 -2.6783 2.00000 144 -2.6360 2.00000 145 -2.3258 2.00000 146 -2.2722 2.00000 147 -2.2658 2.00000 148 -2.2203 2.00000 149 -2.1145 2.00000 150 -2.0752 2.00000 151 -2.0380 2.00000 152 -2.0227 2.00000 153 -1.9415 2.00000 154 -1.9101 2.00000 155 -1.8603 2.00000 156 -1.7288 2.00000 157 -1.6926 2.00000 158 -1.6367 2.00001 159 -1.6013 2.00003 160 -1.3123 2.02470 161 -1.3007 2.02899 162 -1.0106 1.55112 163 -0.9432 1.01839 164 -0.9282 0.89194 165 0.2895 -0.00000 166 0.3577 -0.00000 167 0.9004 -0.00000 168 0.9153 -0.00000 169 0.9263 -0.00000 170 0.9382 -0.00000 171 1.0001 -0.00000 172 1.0271 -0.00000 173 1.0352 -0.00000 174 1.0483 -0.00000 175 1.0582 -0.00000 176 1.0866 -0.00000 177 1.1157 -0.00000 178 1.1726 -0.00000 179 1.4403 -0.00000 180 1.4725 -0.00000 181 1.6144 -0.00000 182 1.6484 -0.00000 183 1.6983 -0.00000 184 1.7705 -0.00000 185 1.8022 -0.00000 186 1.8356 -0.00000 187 1.8937 -0.00000 188 1.9397 -0.00000 189 2.0336 -0.00000 190 2.0611 -0.00000 191 2.3081 -0.00000 192 2.4225 -0.00000 193 2.4392 -0.00000 194 2.4570 -0.00000 195 2.5135 -0.00000 196 2.5261 -0.00000 197 2.5675 -0.00000 198 2.6491 -0.00000 199 2.8229 -0.00000 200 2.9102 -0.00000 201 3.0089 -0.00000 202 3.0421 -0.00000 203 3.1003 -0.00000 204 3.1177 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.7824 2.00000 2 -24.2749 2.00000 3 -24.1333 2.00000 4 -23.4861 2.00000 5 -23.0341 2.00000 6 -21.8655 2.00000 7 -21.5995 2.00000 8 -21.5945 2.00000 9 -21.5918 2.00000 10 -21.5895 2.00000 11 -21.4692 2.00000 12 -21.4422 2.00000 13 -20.9040 2.00000 14 -20.9025 2.00000 15 -20.8944 2.00000 16 -20.8892 2.00000 17 -20.6981 2.00000 18 -20.6350 2.00000 19 -20.6276 2.00000 20 -20.5534 2.00000 21 -20.5282 2.00000 22 -20.1551 2.00000 23 -14.9908 2.00000 24 -11.6601 2.00000 25 -11.6570 2.00000 26 -11.6276 2.00000 27 -11.6124 2.00000 28 -11.0854 2.00000 29 -11.0772 2.00000 30 -11.0454 2.00000 31 -11.0255 2.00000 32 -10.5517 2.00000 33 -10.5151 2.00000 34 -10.4579 2.00000 35 -10.4398 2.00000 36 -10.0417 2.00000 37 -9.9743 2.00000 38 -9.9113 2.00000 39 -9.9030 2.00000 40 -9.8994 2.00000 41 -9.8844 2.00000 42 -9.8710 2.00000 43 -9.8462 2.00000 44 -9.5212 2.00000 45 -9.4971 2.00000 46 -9.4755 2.00000 47 -9.4717 2.00000 48 -9.4231 2.00000 49 -9.3650 2.00000 50 -9.2544 2.00000 51 -9.2065 2.00000 52 -8.4488 2.00000 53 -8.2935 2.00000 54 -8.2800 2.00000 55 -8.2737 2.00000 56 -8.2642 2.00000 57 -8.2180 2.00000 58 -8.1652 2.00000 59 -7.9540 2.00000 60 -7.4591 2.00000 61 -7.2825 2.00000 62 -7.0920 2.00000 63 -7.0572 2.00000 64 -6.9989 2.00000 65 -6.9274 2.00000 66 -6.9024 2.00000 67 -6.8813 2.00000 68 -6.8022 2.00000 69 -6.7906 2.00000 70 -6.7278 2.00000 71 -6.5825 2.00000 72 -6.5237 2.00000 73 -6.4962 2.00000 74 -6.4221 2.00000 75 -6.3736 2.00000 76 -6.2252 2.00000 77 -6.1038 2.00000 78 -6.0490 2.00000 79 -5.8979 2.00000 80 -5.8647 2.00000 81 -5.8031 2.00000 82 -5.6117 2.00000 83 -5.6029 2.00000 84 -5.5893 2.00000 85 -5.5742 2.00000 86 -5.4595 2.00000 87 -5.4068 2.00000 88 -5.3416 2.00000 89 -5.3140 2.00000 90 -5.2781 2.00000 91 -5.2416 2.00000 92 -5.2145 2.00000 93 -5.1871 2.00000 94 -5.1835 2.00000 95 -5.1679 2.00000 96 -5.1479 2.00000 97 -5.1087 2.00000 98 -5.0951 2.00000 99 -4.9614 2.00000 100 -4.9256 2.00000 101 -4.8910 2.00000 102 -4.8294 2.00000 103 -4.7062 2.00000 104 -4.6500 2.00000 105 -4.5321 2.00000 106 -4.5018 2.00000 107 -4.4100 2.00000 108 -4.3929 2.00000 109 -4.3886 2.00000 110 -4.3844 2.00000 111 -4.3660 2.00000 112 -4.3551 2.00000 113 -4.2621 2.00000 114 -4.2275 2.00000 115 -4.2083 2.00000 116 -4.1765 2.00000 117 -4.1116 2.00000 118 -4.0954 2.00000 119 -4.0850 2.00000 120 -4.0614 2.00000 121 -4.0476 2.00000 122 -4.0308 2.00000 123 -4.0266 2.00000 124 -3.9772 2.00000 125 -3.9280 2.00000 126 -3.8577 2.00000 127 -3.8290 2.00000 128 -3.8128 2.00000 129 -3.7635 2.00000 130 -3.7274 2.00000 131 -3.6692 2.00000 132 -3.6350 2.00000 133 -3.5565 2.00000 134 -3.4877 2.00000 135 -3.4643 2.00000 136 -3.2997 2.00000 137 -3.2471 2.00000 138 -3.2109 2.00000 139 -3.1918 2.00000 140 -3.0396 2.00000 141 -3.0040 2.00000 142 -2.9797 2.00000 143 -2.9365 2.00000 144 -2.9207 2.00000 145 -2.5501 2.00000 146 -2.5220 2.00000 147 -2.4885 2.00000 148 -2.4836 2.00000 149 -2.4420 2.00000 150 -2.4256 2.00000 151 -2.3750 2.00000 152 -2.3518 2.00000 153 -2.0038 2.00000 154 -1.9838 2.00000 155 -1.9458 2.00000 156 -1.9408 2.00000 157 -1.9076 2.00000 158 -1.8656 2.00000 159 -1.8496 2.00000 160 -1.7811 2.00000 161 -1.7292 2.00000 162 -1.6896 2.00000 163 -1.6653 2.00000 164 -0.9483 1.06196 165 1.0726 -0.00000 166 1.0834 -0.00000 167 1.0982 -0.00000 168 1.1039 -0.00000 169 1.1968 -0.00000 170 1.2067 -0.00000 171 1.2220 -0.00000 172 1.2312 -0.00000 173 1.2656 -0.00000 174 1.2816 -0.00000 175 1.3406 -0.00000 176 1.3433 -0.00000 177 1.6656 -0.00000 178 1.7070 -0.00000 179 1.7180 -0.00000 180 1.7339 -0.00000 181 2.0797 -0.00000 182 2.0890 -0.00000 183 2.1184 -0.00000 184 2.1226 -0.00000 185 2.5907 -0.00000 186 2.6184 -0.00000 187 2.6419 -0.00000 188 2.6644 -0.00000 189 2.7112 -0.00000 190 2.7526 -0.00000 191 2.8495 -0.00000 192 2.9259 -0.00000 193 3.0804 -0.00000 194 3.0911 -0.00000 195 3.1030 -0.00000 196 3.1112 -0.00000 197 3.2483 -0.00000 198 3.2805 -0.00000 199 3.2909 -0.00000 200 3.3234 -0.00000 201 3.6820 -0.00000 202 3.7102 -0.00000 203 3.7455 -0.00000 204 3.7595 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.201 26.794 0.002 0.001 0.000 0.003 0.002 0.000 26.794 37.393 0.002 0.002 0.000 0.004 0.003 0.000 0.002 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000 0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000 0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013 0.003 0.004 8.013 -0.001 -0.000 14.952 -0.001 -0.000 0.002 0.003 -0.001 8.013 -0.000 -0.001 14.952 -0.000 0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.952 total augmentation occupancy for first ion, spin component: 1 5.532 -2.064 -0.005 0.020 -0.005 0.005 -0.005 0.002 -2.064 0.884 -0.015 -0.028 0.003 0.001 0.006 -0.001 -0.005 -0.015 2.986 0.006 0.006 -0.667 0.003 -0.002 0.020 -0.028 0.006 2.896 0.007 0.003 -0.649 -0.002 -0.005 0.003 0.006 0.007 2.861 -0.002 -0.002 -0.635 0.005 0.001 -0.667 0.003 -0.002 0.158 -0.002 0.001 -0.005 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000 0.002 -0.001 -0.002 -0.002 -0.635 0.001 0.000 0.149 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 29963.44212-35745.54087 29592.94749 107.46230 29.62574 63.97931 Hartree 34360.94795-29369.32291 33507.28465 39.23812 44.08771 52.09144 E(xc) -1328.17096 -1329.70154 -1327.47941 0.31514 -0.16394 -0.07951 Local -68582.32777 60847.49796-67321.99777 -144.17535 -82.07692 -120.64266 n-local 890.77656 907.14476 908.09814 -0.76527 0.42723 3.15965 augment -22.57145 -20.46994 -24.07755 -0.44021 0.39805 0.73695 Kinetic 4566.85237 4545.42642 4503.58401 -2.84566 7.48330 -0.39851 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.4945361 -20.4094546 -17.0837960 -1.2109401 -0.2188384 -1.1533306 in kB -4.9472596 -15.5470489 -13.0137045 -0.9224423 -0.1667017 -0.8785579 external PRESSURE = -11.1693377 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.336E+00 0.145E+03 0.299E+01 0.314E+00 -.146E+03 -.346E+01 0.257E-01 0.579E+00 0.470E+00 0.100E-05 0.355E-03 0.745E-04 -.187E+00 0.877E+02 -.275E+01 0.160E+00 -.880E+02 0.242E+01 0.235E-01 0.249E+00 0.333E+00 0.952E-05 0.141E-04 -.673E-04 -.277E+00 0.146E+03 -.207E+01 0.252E+00 -.147E+03 0.260E+01 0.328E-01 0.478E+00 -.518E+00 -.145E-05 0.337E-03 -.101E-03 0.172E+00 0.928E+02 -.107E+01 -.189E+00 -.923E+02 0.101E+01 0.260E-01 -.474E+00 0.793E-01 -.332E-05 0.624E-04 -.105E-03 0.680E+01 -.308E+02 0.617E+02 -.554E+01 0.315E+02 -.626E+02 -.122E+01 -.705E+00 0.949E+00 0.173E-03 -.200E-02 -.523E-03 0.125E+02 -.341E+02 -.346E+02 -.126E+02 0.332E+02 0.361E+02 0.143E+00 0.881E+00 -.150E+01 -.625E-04 -.180E-02 -.601E-04 -.648E+00 0.334E+02 0.139E+01 0.618E+00 -.326E+02 -.223E+01 0.466E-01 -.828E+00 0.834E+00 0.166E-04 -.271E-03 -.185E-03 -.288E+01 0.213E+03 0.515E+02 0.289E+01 -.212E+03 -.530E+02 0.261E-03 -.106E+01 0.146E+01 -.470E-05 0.744E-03 -.163E-03 0.197E+01 0.335E+02 -.378E+00 -.189E+01 -.327E+02 0.124E+01 -.811E-01 -.773E+00 -.852E+00 -.716E-05 -.375E-03 -.142E-03 -.285E+01 0.215E+03 -.504E+02 0.287E+01 -.214E+03 0.518E+02 -.893E-02 -.130E+01 -.143E+01 -.102E-06 0.626E-03 -.175E-03 0.145E+02 -.381E+03 0.182E+02 -.117E+02 0.381E+03 -.170E+02 -.279E+01 0.372E+00 -.109E+01 -.268E-02 -.360E-02 -.352E-02 -.428E+00 0.145E+03 0.239E+01 0.403E+00 -.145E+03 -.275E+01 0.285E-01 0.169E+00 0.365E+00 0.323E-05 0.393E-03 0.355E-04 -.544E+00 0.916E+02 0.182E+01 0.519E+00 -.911E+02 -.172E+01 0.378E-01 -.502E+00 -.101E+00 0.805E-05 0.182E-03 0.580E-04 -.345E+00 0.143E+03 -.410E+01 0.334E+00 -.143E+03 0.427E+01 0.184E-01 0.442E+00 -.165E+00 -.759E-06 0.405E-03 -.867E-05 0.706E-01 0.838E+02 0.326E+01 -.871E-01 -.842E+02 -.271E+01 0.160E-01 0.460E+00 -.571E+00 -.690E-05 0.129E-03 0.131E-03 -.299E+01 -.329E+02 0.383E+02 0.299E+01 0.320E+02 -.394E+02 0.378E-02 0.885E+00 0.116E+01 0.103E-03 -.178E-02 -.240E-03 0.125E+02 -.996E+01 -.291E+02 -.123E+02 0.116E+02 0.306E+02 -.196E+00 -.152E+01 -.153E+01 -.191E-03 -.207E-02 0.858E-03 -.743E-01 0.316E+02 0.201E+00 0.244E+00 -.307E+02 -.703E+00 -.171E+00 -.887E+00 0.493E+00 0.573E-04 -.646E-03 -.147E-04 -.286E+01 0.216E+03 0.509E+02 0.288E+01 -.215E+03 -.524E+02 -.928E-02 -.133E+01 0.146E+01 -.724E-05 0.646E-03 0.190E-03 0.105E+01 0.254E+02 -.360E+01 -.111E+01 -.248E+02 0.377E+01 0.609E-01 -.651E+00 -.166E+00 -.502E-04 -.587E-03 0.346E-03 -.293E+01 0.214E+03 -.522E+02 0.294E+01 -.212E+03 0.538E+02 -.867E-02 -.104E+01 -.161E+01 -.405E-06 0.765E-03 0.153E-03 -.106E+00 0.146E+03 0.301E+01 0.899E-01 -.146E+03 -.349E+01 0.175E-01 0.521E+00 0.477E+00 0.719E-06 0.353E-03 0.724E-04 0.239E+00 0.878E+02 -.314E+01 -.228E+00 -.880E+02 0.274E+01 -.472E-02 0.244E+00 0.395E+00 -.940E-05 0.305E-05 -.698E-04 -.277E+00 0.145E+03 -.212E+01 0.238E+00 -.146E+03 0.263E+01 0.380E-01 0.521E+00 -.497E+00 0.206E-05 0.333E-03 -.103E-03 0.955E-02 0.926E+02 -.753E+00 0.405E-01 -.921E+02 0.743E+00 -.528E-01 -.491E+00 0.217E-01 0.605E-05 0.554E-04 -.112E-03 0.226E+01 0.105E+02 0.563E+02 -.183E+01 -.876E+01 -.573E+02 -.425E+00 -.175E+01 0.108E+01 -.150E-03 -.236E-02 -.766E-03 -.111E+02 -.371E+02 -.359E+02 0.105E+02 0.363E+02 0.374E+02 0.675E+00 0.804E+00 -.154E+01 0.369E-04 -.202E-02 -.161E-03 0.292E+00 0.363E+02 0.840E+00 -.360E+00 -.352E+02 -.190E+01 0.744E-01 -.109E+01 0.107E+01 -.219E-04 -.296E-03 -.171E-03 -.274E+01 0.213E+03 0.511E+02 0.274E+01 -.212E+03 -.526E+02 0.644E-02 -.103E+01 0.155E+01 -.115E-05 0.740E-03 -.164E-03 -.100E+01 0.321E+02 -.204E+01 0.116E+01 -.315E+02 0.276E+01 -.139E+00 -.625E+00 -.727E+00 0.160E-04 -.416E-03 -.142E-03 -.274E+01 0.214E+03 -.505E+02 0.274E+01 -.213E+03 0.520E+02 -.189E-02 -.127E+01 -.142E+01 -.467E-05 0.616E-03 -.177E-03 -.148E+00 0.145E+03 0.291E+01 0.115E+00 -.145E+03 -.317E+01 0.354E-01 0.218E+00 0.254E+00 -.143E-05 0.388E-03 0.357E-04 0.586E+00 0.916E+02 0.187E+01 -.537E+00 -.912E+02 -.177E+01 -.557E-01 -.441E+00 -.107E+00 -.538E-05 0.168E-03 0.574E-04 -.125E+00 0.144E+03 -.351E+01 0.992E-01 -.144E+03 0.378E+01 0.225E-01 0.369E+00 -.270E+00 -.955E-08 0.403E-03 -.380E-05 -.121E+00 0.863E+02 0.271E+01 0.129E+00 -.866E+02 -.228E+01 -.309E-02 0.353E+00 -.446E+00 0.602E-05 0.106E-03 0.133E-03 0.951E+01 -.254E+02 0.371E+02 -.976E+01 0.244E+02 -.381E+02 0.272E+00 0.929E+00 0.983E+00 -.138E-03 -.195E-02 -.145E-03 -.668E+01 0.566E+01 -.467E+02 0.666E+01 -.510E+01 0.486E+02 0.219E-01 -.514E+00 -.186E+01 0.229E-03 -.225E-02 0.930E-03 0.156E+01 0.335E+02 -.842E+00 -.154E+01 -.326E+02 0.369E+00 -.257E-01 -.888E+00 0.488E+00 -.509E-04 -.760E-03 -.446E-04 -.286E+01 0.216E+03 0.509E+02 0.287E+01 -.215E+03 -.524E+02 -.472E-02 -.134E+01 0.147E+01 0.169E-05 0.654E-03 0.177E-03 -.157E+01 0.321E+02 -.139E+01 0.150E+01 -.315E+02 0.169E+01 0.766E-01 -.664E+00 -.287E+00 0.465E-04 -.669E-03 0.330E-03 -.281E+01 0.214E+03 -.521E+02 0.280E+01 -.213E+03 0.537E+02 0.476E-02 -.111E+01 -.152E+01 -.403E-05 0.780E-03 0.167E-03 0.129E+02 -.368E+03 -.361E+02 -.158E+02 0.370E+03 0.342E+02 0.281E+01 -.208E+01 0.192E+01 0.323E-02 -.393E-02 0.327E-02 -.589E+01 -.171E+03 0.469E+01 0.830E+01 0.172E+03 0.147E+02 -.247E+01 -.186E+00 -.193E+02 -.112E-02 -.681E-02 -.203E-02 0.526E+01 -.436E+03 0.183E+01 0.169E+02 0.457E+03 0.416E+01 -.221E+02 -.213E+02 -.600E+01 -.113E-03 -.382E-02 -.236E-03 0.259E+02 0.628E+03 0.499E+02 -.495E+02 -.649E+03 -.563E+02 0.237E+02 0.210E+02 0.642E+01 -.738E-05 0.173E-02 -.315E-03 0.262E+02 0.629E+03 -.499E+02 -.500E+02 -.650E+03 0.564E+02 0.239E+02 0.210E+02 -.652E+01 -.192E-04 0.986E-03 -.222E-03 -.554E+01 -.425E+03 0.896E+01 0.280E+02 0.447E+03 -.152E+02 -.225E+02 -.213E+02 0.625E+01 -.132E-03 -.419E-02 -.190E-03 0.731E+01 -.394E+03 -.122E+03 0.485E+01 0.409E+03 0.144E+03 -.121E+02 -.147E+02 -.217E+02 -.123E-02 -.555E-02 0.174E-02 0.263E+02 0.629E+03 0.507E+02 -.502E+02 -.650E+03 -.571E+02 0.239E+02 0.210E+02 0.639E+01 -.172E-04 0.997E-03 0.266E-03 0.259E+02 0.622E+03 -.502E+02 -.496E+02 -.642E+03 0.560E+02 0.238E+02 0.203E+02 -.577E+01 0.449E-06 0.177E-02 0.258E-03 0.268E+02 -.287E+03 0.225E+02 -.483E+02 0.284E+03 0.384E+01 0.216E+02 0.317E+01 -.264E+02 0.642E-03 -.452E-02 -.688E-03 -.499E+02 -.441E+03 -.113E+02 0.720E+02 0.463E+03 0.172E+02 -.220E+02 -.218E+02 -.587E+01 0.129E-03 -.408E-02 -.475E-03 0.259E+02 0.628E+03 0.500E+02 -.495E+02 -.649E+03 -.564E+02 0.236E+02 0.212E+02 0.634E+01 -.263E-04 0.177E-02 -.320E-03 0.262E+02 0.628E+03 -.498E+02 -.500E+02 -.649E+03 0.562E+02 0.238E+02 0.209E+02 -.646E+01 -.398E-04 0.969E-03 -.224E-03 -.418E+02 -.449E+03 0.917E+01 0.636E+02 0.470E+03 -.159E+02 -.218E+02 -.216E+02 0.675E+01 0.176E-03 -.413E-02 -.471E-03 -.145E+02 -.211E+03 -.195E+02 0.151E+02 0.209E+03 0.174E+01 -.645E+00 0.182E+01 0.177E+02 0.153E-02 -.711E-02 0.231E-02 0.261E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 -.429E-04 0.102E-02 0.267E-03 0.262E+02 0.625E+03 -.505E+02 -.499E+02 -.645E+03 0.564E+02 0.237E+02 0.206E+02 -.594E+01 -.300E-04 0.177E-02 0.271E-03 0.406E+02 -.864E+02 0.312E+02 -.458E+02 0.875E+02 -.356E+02 0.513E+01 -.102E+01 0.443E+01 -.433E-05 -.630E-03 -.521E-04 -.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.527E+01 0.806E+00 -.468E+01 -.232E-04 0.319E-03 -.385E-04 -.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.530E+01 0.869E+00 0.470E+01 -.195E-04 0.176E-03 0.684E-05 0.410E+02 -.858E+02 -.277E+02 -.461E+02 0.870E+02 0.321E+02 0.505E+01 -.113E+01 -.434E+01 -.521E-04 -.643E-03 -.282E-04 0.239E+02 -.102E+03 0.263E+02 -.255E+02 0.106E+03 -.328E+02 0.171E+01 -.443E+01 0.631E+01 -.324E-03 -.892E-03 0.241E-03 -.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.879E+00 -.470E+01 -.279E-04 0.180E-03 -.142E-05 -.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.900E+00 0.463E+01 -.259E-04 0.316E-03 0.320E-04 -.268E+02 -.125E+03 0.274E+02 0.314E+02 0.131E+03 -.282E+02 -.463E+01 -.643E+01 0.736E+00 0.684E-05 -.747E-03 -.101E-03 0.378E+02 -.830E+02 0.302E+02 -.430E+02 0.840E+02 -.346E+02 0.519E+01 -.940E+00 0.437E+01 -.925E-05 -.648E-03 -.652E-04 -.413E+02 0.111E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.857E+00 -.468E+01 -.267E-04 0.313E-03 -.422E-04 -.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 -.239E-04 0.176E-03 0.516E-05 0.337E+02 -.859E+02 -.322E+02 -.387E+02 0.870E+02 0.366E+02 0.496E+01 -.107E+01 -.441E+01 0.367E-04 -.654E-03 -.732E-04 -.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 -.129E-04 0.174E-03 0.967E-05 -.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.465E+01 -.162E-04 0.316E-03 0.202E-04 0.467E+01 -.585E+02 -.703E+01 -.476E+01 0.531E+02 0.701E+01 0.227E-01 0.616E+01 0.375E-01 -.755E-04 0.137E-02 0.903E-04 0.479E+02 -.577E+03 -.868E+02 -.547E+02 0.589E+03 0.873E+02 0.665E+01 -.128E+02 -.522E+00 -.570E-03 -.745E-03 -.354E-03 -.216E+03 -.809E+03 -.542E+02 0.260E+03 0.824E+03 0.445E+02 -.440E+02 -.149E+02 0.958E+01 0.444E-02 -.303E-02 0.195E-02 0.120E+03 -.831E+03 0.347E+03 -.135E+03 0.846E+03 -.386E+03 0.150E+02 -.144E+02 0.390E+02 -.213E-02 -.285E-02 -.302E-02 0.370E+02 -.801E+03 -.323E+03 -.464E+02 0.815E+03 0.367E+03 0.938E+01 -.145E+02 -.443E+02 0.173E-02 -.332E-02 0.492E-02 0.201E+03 -.738E+03 -.262E+02 -.227E+03 0.746E+03 0.355E+02 0.264E+02 -.838E+01 -.929E+01 -.483E-02 -.437E-02 -.206E-02 0.137E+02 -.820E+03 -.266E+02 -.138E+02 0.864E+03 0.270E+02 0.632E-01 -.448E+02 -.305E+00 -.215E-03 0.503E-02 0.329E-03 -.248E+03 -.760E+03 0.239E+03 0.281E+03 0.770E+03 -.251E+03 -.323E+02 -.977E+01 0.120E+02 0.260E-02 -.401E-02 -.736E-02 ----------------------------------------------------------------------------------------------- -.636E+02 0.662E+02 0.354E+02 -.171E-12 0.000E+00 0.199E-12 0.636E+02 -.662E+02 -.353E+02 0.676E-03 -.619E-01 -.600E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50878 7.79219 0.68044 0.003498 0.005479 -0.001115 6.51318 9.75492 4.81668 -0.004113 0.005242 0.003065 0.76101 7.78657 2.08874 0.007185 0.001616 0.006150 0.76261 9.71147 3.44496 0.009190 0.008298 0.018654 6.58126 13.72684 4.75185 0.045103 0.030215 0.057454 0.80466 13.63126 3.32328 0.011799 -0.002737 -0.032611 6.51173 11.61666 0.71636 0.016271 0.007020 -0.006120 6.47980 5.81908 4.79232 0.001415 0.000232 0.003110 0.76784 11.62006 2.09947 0.003526 -0.006236 0.006381 0.73113 5.80026 3.40011 0.002988 -0.001033 0.002024 2.69201 16.76102 5.59917 0.024748 0.082882 0.064397 6.51160 7.80069 6.12275 0.002625 0.000032 0.000401 6.51210 9.73178 10.17467 0.012790 0.003945 -0.010225 0.76376 7.83093 7.52411 0.006812 0.008554 -0.000436 0.76927 9.82058 8.80695 -0.001062 0.009270 -0.020361 6.52217 13.60774 10.30512 -0.002794 0.000082 0.016591 0.78067 13.74658 8.91439 0.022778 0.090819 -0.025254 6.52051 11.75446 6.08235 -0.001623 0.011104 -0.009325 6.47996 5.80059 10.21541 0.003147 -0.001525 0.001727 0.77063 11.81790 7.49429 0.002613 -0.008481 -0.001514 0.73399 5.82909 8.83139 0.003974 0.010386 -0.007334 2.67613 7.79318 0.68045 0.000580 -0.011291 -0.003002 2.67804 9.77323 4.81657 0.005519 -0.015627 -0.003386 4.59213 7.79617 2.08790 -0.002315 0.007787 0.012787 4.59740 9.71960 3.45066 -0.003347 0.019248 0.010782 2.73002 13.72999 4.70524 -0.003677 -0.047903 0.015164 4.66208 13.67334 3.34887 0.032767 -0.016666 -0.016254 2.69955 11.61375 0.73704 0.006796 -0.011068 0.004382 2.64684 5.81686 4.79038 -0.001208 0.018673 0.006018 4.61718 11.64562 2.12746 0.021161 -0.005756 -0.014421 4.56373 5.80987 3.40151 -0.000836 -0.004730 -0.000376 2.67474 7.80625 6.11653 0.002173 0.007877 -0.006186 2.68484 9.73614 10.18251 -0.006552 -0.011532 -0.006637 4.59148 7.81228 7.51645 -0.003736 0.004113 -0.000900 4.59616 9.78858 8.80482 0.004349 0.014429 -0.010247 2.69517 13.59503 10.32620 0.017092 -0.012268 0.033335 4.59575 13.69342 8.90010 -0.006314 0.034390 -0.010671 2.68718 11.78157 6.07905 -0.001902 -0.027915 0.013136 2.64979 5.80043 10.21675 0.000417 -0.003374 0.002311 4.60164 11.77115 7.49322 -0.000303 0.002469 0.007800 4.56408 5.81874 8.82866 -0.000295 0.000607 -0.003798 4.52329 16.75858 8.09994 -0.021122 -0.019106 0.001627 2.76525 15.06872 5.61012 -0.063305 0.145166 0.068727 0.86092 14.92855 2.26541 -0.005115 0.019620 -0.016128 2.56444 4.51345 5.85854 0.003640 0.019684 0.005382 0.64603 4.49045 2.34031 0.005103 0.000607 -0.003094 2.79046 14.91624 0.50804 -0.010656 0.002226 0.026430 0.92379 15.29003 8.43807 0.026302 -0.139533 0.099174 2.56327 4.49586 0.44515 0.003433 -0.001843 0.004044 0.64857 4.54732 7.73818 0.004372 0.004503 -0.002134 6.65921 14.98405 5.80796 0.023926 -0.090364 0.003685 4.71770 14.96836 2.28998 0.020382 0.008722 -0.038910 6.39395 4.51767 5.86213 0.003820 -0.002255 0.002464 4.48050 4.50196 2.33933 0.003691 -0.003272 -0.003455 6.59894 14.93621 0.48145 -0.011870 0.016952 0.021082 4.57377 15.10120 8.08081 -0.082026 0.083010 -0.000785 6.39537 4.49575 0.44333 0.003929 -0.003058 0.002735 4.47927 4.53119 7.74262 0.005577 -0.004125 -0.003649 0.09195 15.04060 1.62046 -0.009111 -0.002936 -0.007249 7.15388 4.43583 6.51505 -0.002261 -0.003214 -0.003627 1.40461 4.40050 1.68843 -0.001556 -0.001940 0.002671 2.01965 15.04580 1.15177 -0.003697 0.010635 0.002636 0.70063 15.81370 7.63576 0.116104 0.066325 -0.170163 7.15393 4.40419 1.09513 -0.002055 -0.003239 -0.003545 1.41134 4.45161 7.09025 -0.002280 0.002443 0.003399 7.24683 15.76548 5.68926 -0.017989 0.076525 -0.042716 3.94007 15.06872 1.65210 0.005351 0.017267 -0.007278 3.32383 4.42474 6.51076 -0.001192 0.006069 -0.004967 5.23908 4.41103 1.68755 -0.002341 -0.004048 0.001296 5.83915 15.05809 1.14077 -0.002692 0.006431 0.002987 3.32202 4.40716 1.09707 -0.001705 -0.003164 -0.002686 5.24041 4.44226 7.09180 -0.000154 -0.003914 0.002711 3.34174 19.04631 7.13041 -0.063620 0.724974 0.014630 3.35893 17.43532 7.07145 -0.110264 0.003348 0.039708 6.02117 17.21157 7.78445 -0.057737 0.075245 -0.033204 2.10948 17.24061 4.15923 -0.141347 0.020625 0.083658 4.22368 17.19247 9.60722 -0.007595 -0.042904 0.067961 1.08031 16.81297 6.24034 0.018497 -0.175854 -0.001435 3.34209 20.04702 7.13876 0.007454 -0.652397 0.015006 4.26796 17.10914 5.06023 0.138871 -0.349842 -0.222486 ----------------------------------------------------------------------------------- total drift: 0.044667 -0.005877 0.091574 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7675041595 eV energy without entropy= -445.6907533221 energy(sigma->0) = -445.74192055 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.706 2 0.723 0.929 0.061 1.713 3 0.724 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.705 0.918 0.169 1.792 6 0.713 0.920 0.154 1.786 7 0.727 0.940 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.938 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.592 0.888 0.461 1.941 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.724 0.917 0.060 1.700 16 0.716 0.912 0.153 1.782 17 0.707 0.910 0.180 1.797 18 0.727 0.919 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.924 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.705 0.926 0.185 1.815 27 0.714 0.914 0.153 1.782 28 0.727 0.941 0.059 1.727 29 0.706 0.913 0.148 1.768 30 0.727 0.935 0.059 1.720 31 0.706 0.916 0.149 1.771 32 0.725 0.924 0.057 1.706 33 0.723 0.931 0.062 1.717 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.716 0.915 0.154 1.785 37 0.706 0.910 0.175 1.791 38 0.727 0.916 0.055 1.698 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.629 0.950 0.480 2.060 43 1.240 2.961 0.005 4.206 44 1.247 2.938 0.009 4.195 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 4.194 48 1.240 2.957 0.008 4.206 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.944 0.010 4.197 52 1.247 2.937 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.193 56 1.237 2.967 0.005 4.210 57 1.247 2.932 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 0.136 0.006 0.000 0.142 63 0.140 0.006 0.000 0.146 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.126 0.006 0.000 0.133 74 1.016 2.051 0.006 3.074 75 1.474 3.749 0.006 5.229 76 1.473 3.750 0.005 5.229 77 1.474 3.749 0.006 5.229 78 1.471 3.743 0.003 5.217 79 1.472 3.733 0.006 5.211 80 1.480 3.714 0.004 5.198 -------------------------------------------------- tot 61.80 110.33 5.04 177.17 total amount of memory used by VASP MPI-rank0 810208. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9193. 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): 773.097 User time (sec): 771.321 System time (sec): 1.776 Elapsed time (sec): 773.171 Maximum memory used (kb): 1576284. Average memory used (kb): N/A Minor page faults: 175319 Major page faults: 0 Voluntary context switches: 8386