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 22:17:09 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37 7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.338 0.658 0.522- 76 1.58 78 1.62 43 1.64 74 1.69 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37 17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.41 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.465 0.693- 15 2.37 18 2.37 38 2.38 17 2.41 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38 23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.434- 43 1.64 6 2.37 27 2.37 38 2.39 27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.350 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.598 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39 38 0.349 0.464 0.563- 23 2.36 40 2.37 20 2.38 26 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.604 0.660 0.738- 77 1.60 75 1.60 56 1.65 74 1.70 43 0.352 0.593 0.520- 26 1.64 11 1.64 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.048- 62 1.01 36 1.68 48 0.124 0.599 0.752- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.855 0.594 0.527- 66 0.98 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.594 0.595 0.743- 42 1.65 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.026 0.623 0.737- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.938 0.623 0.518- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.434 0.746 0.655- 79 1.01 74 0.471 0.686 0.628- 11 1.69 42 1.70 75 0.806 0.675 0.720- 42 1.60 76 0.363 0.679 0.385- 11 1.58 77 0.557 0.680 0.874- 42 1.60 78 0.133 0.669 0.547- 11 1.62 79 0.416 0.785 0.676- 73 1.01 80 0.587 0.742 0.521- 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) 0.848423290 0.307159970 0.063002430 0.848618750 0.385291930 0.444932880 0.098420970 0.307043110 0.193197820 0.098479620 0.383342390 0.318051990 0.856323970 0.541073590 0.436824490 0.102689800 0.537331900 0.306816400 0.850067350 0.458922680 0.064367330 0.845212760 0.229288210 0.442199460 0.099199280 0.458428040 0.192626930 0.095092050 0.228538640 0.313980610 0.338043270 0.658195840 0.521539060 0.848890640 0.307686030 0.564539190 0.849333810 0.383891620 0.938979620 0.099037640 0.308274390 0.693844290 0.099361430 0.386447780 0.812088420 0.851093130 0.537838570 0.949238490 0.101528240 0.541662450 0.824597680 0.849996830 0.464046580 0.562860180 0.845133850 0.228447190 0.942610440 0.099064620 0.465116760 0.693224570 0.095262190 0.229418600 0.814697460 0.348269430 0.306990060 0.062980170 0.348753530 0.385404730 0.444636640 0.598246320 0.307124180 0.193218360 0.598900440 0.383528340 0.317875550 0.353558200 0.539949070 0.434042380 0.606974350 0.538154150 0.308313620 0.350609670 0.458036380 0.066870180 0.345147630 0.229253580 0.442054370 0.601857250 0.458891510 0.193338570 0.595162640 0.228582670 0.314017910 0.348636280 0.307787930 0.564038000 0.349067370 0.383597010 0.939271760 0.598519670 0.307933610 0.693490330 0.599071330 0.385866970 0.812212020 0.350459040 0.536682560 0.952297110 0.598427920 0.540067410 0.823911180 0.348864960 0.463640720 0.563499080 0.345072680 0.228396860 0.942726170 0.599394210 0.464186540 0.692450870 0.595035110 0.229258140 0.814697650 0.603862910 0.660049850 0.738058510 0.352444550 0.593406380 0.520069290 0.111016850 0.589726060 0.211862180 0.334118430 0.178010240 0.541174480 0.083801370 0.176885110 0.215984260 0.362810860 0.588857890 0.047554610 0.124372970 0.598565450 0.752235730 0.333944520 0.176879690 0.041083640 0.084154790 0.178539690 0.714569090 0.854623910 0.593567680 0.527281040 0.614373950 0.589972650 0.211798640 0.833976790 0.178078630 0.541410200 0.584099230 0.176948920 0.215950890 0.861757230 0.590015160 0.044725490 0.594009720 0.595151170 0.743148930 0.833982480 0.176925460 0.040990960 0.584090050 0.178312990 0.714743360 0.011235110 0.593442540 0.151454520 0.933220610 0.174666230 0.601526950 0.182793510 0.173246900 0.155875550 0.262115480 0.593923200 0.106495470 0.026445270 0.622565540 0.736891420 0.932972690 0.173336830 0.101144490 0.183512550 0.174903830 0.654612980 0.937924360 0.622653440 0.517728100 0.512989590 0.594074910 0.152616450 0.433321960 0.174438090 0.601246270 0.683046280 0.173386950 0.155765050 0.761597630 0.594220350 0.104845160 0.432941570 0.173326090 0.101225810 0.683406270 0.174800710 0.654693720 0.434072940 0.746413200 0.655275820 0.471391180 0.685741170 0.627525640 0.805544430 0.674593510 0.719733190 0.363452300 0.678882990 0.385042900 0.557498820 0.679862210 0.874147660 0.132540540 0.668583620 0.546948810 0.416045250 0.784830070 0.675886330 0.587232170 0.741870270 0.520766160 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) 0.84842329 0.30715997 0.06300243 0.84861875 0.38529193 0.44493288 0.09842097 0.30704311 0.19319782 0.09847962 0.38334239 0.31805199 0.85632397 0.54107359 0.43682449 0.10268980 0.53733190 0.30681640 0.85006735 0.45892268 0.06436733 0.84521276 0.22928821 0.44219946 0.09919928 0.45842804 0.19262693 0.09509205 0.22853864 0.31398061 0.33804327 0.65819584 0.52153906 0.84889064 0.30768603 0.56453919 0.84933381 0.38389162 0.93897962 0.09903764 0.30827439 0.69384429 0.09936143 0.38644778 0.81208842 0.85109313 0.53783857 0.94923849 0.10152824 0.54166245 0.82459768 0.84999683 0.46404658 0.56286018 0.84513385 0.22844719 0.94261044 0.09906462 0.46511676 0.69322457 0.09526219 0.22941860 0.81469746 0.34826943 0.30699006 0.06298017 0.34875353 0.38540473 0.44463664 0.59824632 0.30712418 0.19321836 0.59890044 0.38352834 0.31787555 0.35355820 0.53994907 0.43404238 0.60697435 0.53815415 0.30831362 0.35060967 0.45803638 0.06687018 0.34514763 0.22925358 0.44205437 0.60185725 0.45889151 0.19333857 0.59516264 0.22858267 0.31401791 0.34863628 0.30778793 0.56403800 0.34906737 0.38359701 0.93927176 0.59851967 0.30793361 0.69349033 0.59907133 0.38586697 0.81221202 0.35045904 0.53668256 0.95229711 0.59842792 0.54006741 0.82391118 0.34886496 0.46364072 0.56349908 0.34507268 0.22839686 0.94272617 0.59939421 0.46418654 0.69245087 0.59503511 0.22925814 0.81469765 0.60386291 0.66004985 0.73805851 0.35244455 0.59340638 0.52006929 0.11101685 0.58972606 0.21186218 0.33411843 0.17801024 0.54117448 0.08380137 0.17688511 0.21598426 0.36281086 0.58885789 0.04755461 0.12437297 0.59856545 0.75223573 0.33394452 0.17687969 0.04108364 0.08415479 0.17853969 0.71456909 0.85462391 0.59356768 0.52728104 0.61437395 0.58997265 0.21179864 0.83397679 0.17807863 0.54141020 0.58409923 0.17694892 0.21595089 0.86175723 0.59001516 0.04472549 0.59400972 0.59515117 0.74314893 0.83398248 0.17692546 0.04099096 0.58409005 0.17831299 0.71474336 0.01123511 0.59344254 0.15145452 0.93322061 0.17466623 0.60152695 0.18279351 0.17324690 0.15587555 0.26211548 0.59392320 0.10649547 0.02644527 0.62256554 0.73689142 0.93297269 0.17333683 0.10114449 0.18351255 0.17490383 0.65461298 0.93792436 0.62265344 0.51772810 0.51298959 0.59407491 0.15261645 0.43332196 0.17443809 0.60124627 0.68304628 0.17338695 0.15576505 0.76159763 0.59422035 0.10484516 0.43294157 0.17332609 0.10122581 0.68340627 0.17480071 0.65469372 0.43407294 0.74641320 0.65527582 0.47139118 0.68574117 0.62752564 0.80554443 0.67459351 0.71973319 0.36345230 0.67888299 0.38504290 0.55749882 0.67986221 0.87414766 0.13254054 0.66858362 0.54694881 0.41604525 0.78483007 0.67588633 0.58723217 0.74187027 0.52076616 position of ions in cartesian coordinates (Angst): 6.50155251 7.77919483 0.68277371 6.50305034 9.75798048 4.82185330 0.75420974 7.77623521 2.09373501 0.75465918 9.70860604 3.44681211 6.56209621 13.70333796 4.73398057 0.78692221 13.60857517 3.32504910 6.51415111 11.62276758 0.69756549 6.47694990 5.80699906 4.79223052 0.76017400 11.61024023 2.08754812 0.72869989 5.78801530 3.40268951 2.59045938 16.66959948 5.65205439 6.50513386 7.79251793 6.11805798 6.50852992 9.72251595 10.17596628 0.75893534 7.80741886 7.51937097 0.76141657 9.78725377 8.80081335 6.52201176 13.62140719 10.28714432 0.77802106 13.71825154 8.93637945 6.51361071 11.75253649 6.09986211 6.47634521 5.78569922 10.21531442 0.75914209 11.77964009 7.51265490 0.73000369 5.81030135 8.82908820 2.66882347 7.77489166 0.68253248 2.67253318 9.76083727 4.81864287 4.58442137 7.77828841 2.09395760 4.58943396 9.71331544 3.44489998 2.70935184 13.67485814 4.70383012 4.65130514 13.62939963 3.34127486 2.68675696 11.60032097 0.72468953 2.64490080 5.80612202 4.79065814 4.61209229 11.62197816 2.09526035 4.56079083 5.78913042 3.40309374 2.67163468 7.79509867 6.11262646 2.67493816 9.71505459 10.17913227 4.58651608 7.79878819 7.51553501 4.59074351 9.77254406 8.80215284 2.68560267 13.59212985 10.32029138 4.58581299 13.67785524 8.92893967 2.67338707 11.74225760 6.10678604 2.64432645 5.78442456 10.21656861 4.59321777 11.75608115 7.50427012 4.55981355 5.80623751 8.82909025 4.62746187 16.71655451 7.99853197 2.70081783 15.02872866 5.63612611 0.85073322 14.93552014 2.29600553 2.56038294 4.50832294 5.86484855 0.64217828 4.47982767 2.34067758 2.78025590 14.91353269 0.51536167 0.95308251 15.15938830 8.15217419 2.55905025 4.47969040 0.44523409 0.64488657 4.52173190 7.74397102 6.54906848 15.03281378 5.71428172 4.70800902 14.94176533 2.29531693 6.39084754 4.51005500 5.86740310 4.47601081 4.48144374 2.34031594 6.60373183 14.94284195 0.48470176 4.55195589 15.07291756 8.05369817 6.39089114 4.48084959 0.44422969 4.47594046 4.51599045 7.74585963 0.08609577 15.02964446 1.64135201 7.15136286 4.42363187 6.51890395 1.40076495 4.38768564 1.68926386 2.00861713 15.04181775 1.15411910 0.20265275 15.76721938 7.98588391 7.14946302 4.38996322 1.09612914 1.40627502 4.42964938 7.09421106 7.18740816 15.76944555 5.61075403 3.93109053 15.04565999 1.65394415 3.32058951 4.41785395 6.51586215 5.23425195 4.39123257 1.68806635 5.83619880 15.04934343 1.13623426 3.31767455 4.38969122 1.09701042 5.23701059 4.42703774 7.09508606 3.32634435 18.90380999 7.10139443 3.61231775 17.36721802 6.80065852 6.17296752 17.08489015 7.79993571 2.78517132 17.19352638 4.17281002 4.27216921 17.21832630 9.47336547 1.01567141 16.93268248 5.92742646 3.18819636 19.87676332 7.32475589 4.50001884 18.78875483 5.64367828 -------------------------------------------------------------------------------------------------------- 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 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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 2351 Maximum index for augmentation-charges 4213 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2090287E+04 (-0.1160972E+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 = 22775.66963366 -Hartree energ DENC = -36956.71882593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66114090 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00441456 eigenvalues EBANDS = -538.41633211 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.28738397 eV energy without entropy = 2090.28296941 energy(sigma->0) = 2090.28591245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2230087E+04 (-0.2141503E+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 = 22775.66963366 -Hartree energ DENC = -36956.71882593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66114090 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00771314 eigenvalues EBANDS = -2768.49133375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.79974537 eV energy without entropy = -139.79203223 energy(sigma->0) = -139.79717432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3251423E+03 (-0.3209160E+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 = 22775.66963366 -Hartree energ DENC = -36956.71882593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66114090 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02955930 eigenvalues EBANDS = -3093.61179768 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.94205546 eV energy without entropy = -464.91249616 energy(sigma->0) = -464.93220236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1271215E+02 (-0.1266196E+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 = 22775.66963366 -Hartree energ DENC = -36956.71882593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66114090 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03006043 eigenvalues EBANDS = -3106.32344335 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.65420227 eV energy without entropy = -477.62414183 energy(sigma->0) = -477.64418212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4711790E+00 (-0.4709284E+00) number of electron 325.9999988 magnetization augmentation part 12.2477264 magnetization Broyden mixing: rms(total) = 0.43006E+01 rms(broyden)= 0.42974E+01 rms(prec ) = 0.44979E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -36956.71882593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66114090 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03010939 eigenvalues EBANDS = -3106.79457336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.12538122 eV energy without entropy = -478.09527184 energy(sigma->0) = -478.11534476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2951148E+02 (-0.1478074E+02) number of electron 325.9999930 magnetization augmentation part 8.4625350 magnetization Broyden mixing: rms(total) = 0.37379E+01 rms(broyden)= 0.37356E+01 rms(prec ) = 0.40215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6032 0.6032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37356.28064703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.32129878 PAW double counting = 19930.25489818 -19261.48998974 entropy T*S EENTRO = 0.01056418 eigenvalues EBANDS = -2697.98153315 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.61390090 eV energy without entropy = -448.62446508 energy(sigma->0) = -448.61742230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.4747696E+01 (-0.2233707E+02) number of electron 326.0000010 magnetization augmentation part 9.4278068 magnetization Broyden mixing: rms(total) = 0.20461E+01 rms(broyden)= 0.20433E+01 rms(prec ) = 0.21674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7888 1.1655 0.4121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37382.96581983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29421882 PAW double counting = 24100.68882585 -23430.65666169 entropy T*S EENTRO = -0.02327258 eigenvalues EBANDS = -2677.25039557 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.36159713 eV energy without entropy = -453.33832455 energy(sigma->0) = -453.35383961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) : 0.6119693E+01 (-0.8948731E+00) number of electron 326.0000011 magnetization augmentation part 9.4995564 magnetization Broyden mixing: rms(total) = 0.12842E+01 rms(broyden)= 0.12840E+01 rms(prec ) = 0.13891E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1739 0.4687 0.9674 2.0857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37427.14434396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.61490410 PAW double counting = 29347.59857069 -28678.12322531 entropy T*S EENTRO = -0.00372063 eigenvalues EBANDS = -2630.73559681 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.24190405 eV energy without entropy = -447.23818341 energy(sigma->0) = -447.24066384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.3161774E+00 (-0.3629182E+01) number of electron 325.9999970 magnetization augmentation part 8.9118898 magnetization Broyden mixing: rms(total) = 0.10902E+01 rms(broyden)= 0.10847E+01 rms(prec ) = 0.11522E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 2.0593 0.9984 0.4399 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37453.59476745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.51961356 PAW double counting = 35153.77346621 -34485.44154488 entropy T*S EENTRO = 0.02647273 eigenvalues EBANDS = -2608.76047466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.92572662 eV energy without entropy = -446.95219935 energy(sigma->0) = -446.93455087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.8284156E+00 (-0.3902938E+00) number of electron 325.9999969 magnetization augmentation part 8.9199365 magnetization Broyden mixing: rms(total) = 0.10156E+01 rms(broyden)= 0.10154E+01 rms(prec ) = 0.10781E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9064 1.9301 0.9759 0.4690 0.5786 0.5786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37455.21173666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.60430542 PAW double counting = 35320.58023938 -34652.00348913 entropy T*S EENTRO = 0.01473537 eigenvalues EBANDS = -2606.63287330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09731104 eV energy without entropy = -446.11204641 energy(sigma->0) = -446.10222283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.1398629E+01 (-0.1729342E+00) number of electron 325.9999978 magnetization augmentation part 9.0397194 magnetization Broyden mixing: rms(total) = 0.57691E+00 rms(broyden)= 0.57651E+00 rms(prec ) = 0.62635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9537 1.8546 0.9799 0.9799 0.9629 0.4727 0.4727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37455.34944998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.10022558 PAW double counting = 34558.42155104 -33889.40920808 entropy T*S EENTRO = 0.01318983 eigenvalues EBANDS = -2605.02649861 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69868234 eV energy without entropy = -444.71187217 energy(sigma->0) = -444.70307895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2881961E+00 (-0.7872333E+00) number of electron 326.0000004 magnetization augmentation part 9.4618757 magnetization Broyden mixing: rms(total) = 0.80290E+00 rms(broyden)= 0.79684E+00 rms(prec ) = 0.91794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 2.1583 0.8915 0.8915 0.8828 0.8828 0.4668 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37458.24688533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.06526006 PAW double counting = 34287.93273386 -33618.65954998 entropy T*S EENTRO = -0.00521299 eigenvalues EBANDS = -2602.62473194 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.98687845 eV energy without entropy = -444.98166547 energy(sigma->0) = -444.98514079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.4816427E+00 (-0.6757900E-01) number of electron 325.9999977 magnetization augmentation part 9.0541561 magnetization Broyden mixing: rms(total) = 0.44349E+00 rms(broyden)= 0.43580E+00 rms(prec ) = 0.46777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8944 2.1811 1.1397 1.1397 0.8513 0.5598 0.5598 0.4582 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37460.25138417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03449647 PAW double counting = 34988.91248321 -34319.63257954 entropy T*S EENTRO = -0.01359577 eigenvalues EBANDS = -2601.10616380 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.50523573 eV energy without entropy = -444.49163996 energy(sigma->0) = -444.50070381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.3139744E-01 (-0.1816046E+00) number of electron 325.9999994 magnetization augmentation part 9.3160712 magnetization Broyden mixing: rms(total) = 0.35615E+00 rms(broyden)= 0.35334E+00 rms(prec ) = 0.40897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 2.1541 2.1541 1.0238 0.8020 0.8020 0.5980 0.5980 0.4391 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37460.83160574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97881282 PAW double counting = 34796.27894489 -34126.83267035 entropy T*S EENTRO = -0.04636076 eigenvalues EBANDS = -2600.57246702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47383829 eV energy without entropy = -444.42747753 energy(sigma->0) = -444.45838471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3966859E-01 (-0.1833938E-01) number of electron 325.9999989 magnetization augmentation part 9.2765519 magnetization Broyden mixing: rms(total) = 0.61397E+00 rms(broyden)= 0.61258E+00 rms(prec ) = 0.66279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9097 2.2370 2.2370 0.8311 0.8311 0.9865 0.5981 0.5981 0.4381 0.2347 0.1057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37457.59116647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15042047 PAW double counting = 34663.34693089 -33993.80197801 entropy T*S EENTRO = -0.07838312 eigenvalues EBANDS = -2604.09083852 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51350689 eV energy without entropy = -444.43512377 energy(sigma->0) = -444.48737918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1188815E+00 (-0.2046245E-01) number of electron 325.9999993 magnetization augmentation part 9.3023249 magnetization Broyden mixing: rms(total) = 0.34990E+00 rms(broyden)= 0.34855E+00 rms(prec ) = 0.38903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9213 2.1925 2.1925 1.0039 1.0039 1.0472 0.6874 0.6874 0.5091 0.4588 0.2370 0.1148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37457.33884914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15914261 PAW double counting = 34671.27455626 -34001.71282540 entropy T*S EENTRO = -0.04664521 eigenvalues EBANDS = -2604.28151233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39462534 eV energy without entropy = -444.34798013 energy(sigma->0) = -444.37907694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.6338784E-03 (-0.5805465E-01) number of electron 325.9999983 magnetization augmentation part 9.1481790 magnetization Broyden mixing: rms(total) = 0.11001E+00 rms(broyden)= 0.10300E+00 rms(prec ) = 0.11533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 2.1533 2.0823 2.0823 0.8901 0.8901 0.9849 0.5929 0.5929 0.6187 0.4485 0.2392 0.1133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37455.28317092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25781638 PAW double counting = 34769.91016638 -34100.39072257 entropy T*S EENTRO = -0.00166372 eigenvalues EBANDS = -2606.43919264 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39525922 eV energy without entropy = -444.39359550 energy(sigma->0) = -444.39470465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.5461311E-01 (-0.9117366E-02) number of electron 325.9999980 magnetization augmentation part 9.1067827 magnetization Broyden mixing: rms(total) = 0.17932E+00 rms(broyden)= 0.17881E+00 rms(prec ) = 0.20278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 2.3122 2.3122 1.5251 0.9746 0.9746 0.8724 0.8724 0.6792 0.6792 0.5363 0.4473 0.2388 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37453.43934969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30863287 PAW double counting = 34836.06982719 -34166.57777667 entropy T*S EENTRO = -0.01756447 eigenvalues EBANDS = -2608.34514943 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.44987233 eV energy without entropy = -444.43230786 energy(sigma->0) = -444.44401751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.3289044E-01 (-0.8237579E-02) number of electron 325.9999982 magnetization augmentation part 9.1423555 magnetization Broyden mixing: rms(total) = 0.76872E-01 rms(broyden)= 0.75813E-01 rms(prec ) = 0.85443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 2.2980 2.2654 2.2654 1.0167 1.0167 0.9723 0.7441 0.7441 0.5751 0.5751 0.4906 0.4377 0.2389 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37453.46507603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28187190 PAW double counting = 34785.39213001 -34115.86601172 entropy T*S EENTRO = -0.03029431 eigenvalues EBANDS = -2608.28110961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41698189 eV energy without entropy = -444.38668758 energy(sigma->0) = -444.40688379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4116406E-02 (-0.1187277E-02) number of electron 325.9999983 magnetization augmentation part 9.1624719 magnetization Broyden mixing: rms(total) = 0.37224E-01 rms(broyden)= 0.37008E-01 rms(prec ) = 0.43031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0152 2.6162 2.3522 2.3522 1.0573 1.0573 0.8682 0.8682 0.7828 0.7828 0.5920 0.5920 0.4446 0.5094 0.2389 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37453.31457926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27687723 PAW double counting = 34795.16373630 -34125.63258111 entropy T*S EENTRO = -0.02000913 eigenvalues EBANDS = -2608.44605020 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42109830 eV energy without entropy = -444.40108917 energy(sigma->0) = -444.41442859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2997293E-02 (-0.1826150E-03) number of electron 325.9999983 magnetization augmentation part 9.1642294 magnetization Broyden mixing: rms(total) = 0.34582E-01 rms(broyden)= 0.34553E-01 rms(prec ) = 0.39438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0436 2.7215 2.4465 2.4465 1.1159 1.1159 0.9334 0.9334 0.9089 0.7339 0.7339 0.6522 0.6522 0.5069 0.4440 0.2389 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37453.29443927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30716340 PAW double counting = 34808.48965222 -34138.96221704 entropy T*S EENTRO = -0.01998193 eigenvalues EBANDS = -2608.49578084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42409559 eV energy without entropy = -444.40411367 energy(sigma->0) = -444.41743495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.1726984E-02 (-0.2374890E-03) number of electron 325.9999984 magnetization augmentation part 9.1727275 magnetization Broyden mixing: rms(total) = 0.17977E-01 rms(broyden)= 0.17890E-01 rms(prec ) = 0.19522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0825 2.5371 2.5371 2.2053 2.2053 1.0220 1.0220 0.9609 0.9119 0.9119 0.7899 0.7899 0.6027 0.6027 0.5065 0.4440 0.2389 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37453.16806092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31385133 PAW double counting = 34805.61098900 -34136.08363096 entropy T*S EENTRO = -0.02050281 eigenvalues EBANDS = -2608.62997608 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42582258 eV energy without entropy = -444.40531976 energy(sigma->0) = -444.41898831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1968841E-02 (-0.1018754E-03) number of electron 325.9999985 magnetization augmentation part 9.1802824 magnetization Broyden mixing: rms(total) = 0.88043E-02 rms(broyden)= 0.86967E-02 rms(prec ) = 0.97984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1428 2.7643 2.7643 2.4507 2.4507 1.3011 1.0247 1.0247 0.9479 0.9479 0.7969 0.7969 0.7753 0.6109 0.6109 0.5074 0.4440 0.2389 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37452.79806067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30613327 PAW double counting = 34790.17487298 -34120.64029591 entropy T*S EENTRO = -0.02191878 eigenvalues EBANDS = -2609.00003017 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42779142 eV energy without entropy = -444.40587263 energy(sigma->0) = -444.42048516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1857328E-02 (-0.3571930E-04) number of electron 325.9999985 magnetization augmentation part 9.1830524 magnetization Broyden mixing: rms(total) = 0.10783E-01 rms(broyden)= 0.10771E-01 rms(prec ) = 0.12095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1578 3.7242 2.4207 2.4207 1.9641 1.9641 1.0256 1.0256 0.8440 0.8440 0.8355 0.8355 0.7841 0.7841 0.6112 0.6112 0.5066 0.4440 0.2389 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37452.42448530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30320987 PAW double counting = 34790.93762693 -34121.40546269 entropy T*S EENTRO = -0.02173462 eigenvalues EBANDS = -2609.37031080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42964875 eV energy without entropy = -444.40791413 energy(sigma->0) = -444.42240387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3862764E-03 (-0.6244348E-05) number of electron 325.9999985 magnetization augmentation part 9.1828851 magnetization Broyden mixing: rms(total) = 0.81181E-02 rms(broyden)= 0.81062E-02 rms(prec ) = 0.93178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2040 4.2250 2.4034 2.4034 2.0957 2.0957 1.0311 1.0311 1.0549 1.0549 0.8167 0.8167 0.8750 0.8264 0.8264 0.6102 0.6102 0.5071 0.4440 0.2389 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37452.25785798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30523521 PAW double counting = 34793.72617084 -34124.19601860 entropy T*S EENTRO = -0.02270824 eigenvalues EBANDS = -2609.53636412 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43003502 eV energy without entropy = -444.40732678 energy(sigma->0) = -444.42246561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3821023E-03 (-0.9335762E-05) number of electron 325.9999985 magnetization augmentation part 9.1820666 magnetization Broyden mixing: rms(total) = 0.73429E-02 rms(broyden)= 0.73100E-02 rms(prec ) = 0.83113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2380 4.8383 2.4300 2.4300 2.3114 2.3114 1.0323 1.0323 0.9890 0.9890 0.9450 0.9450 0.8001 0.8001 0.8114 0.8114 0.6094 0.6094 0.5070 0.4440 0.2389 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37452.10127324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30748325 PAW double counting = 34798.04886193 -34128.52128542 entropy T*S EENTRO = -0.02388204 eigenvalues EBANDS = -2609.69182947 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43041712 eV energy without entropy = -444.40653508 energy(sigma->0) = -444.42245644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.2048293E-03 (-0.8869430E-05) number of electron 325.9999984 magnetization augmentation part 9.1794368 magnetization Broyden mixing: rms(total) = 0.21014E-02 rms(broyden)= 0.20634E-02 rms(prec ) = 0.22723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2527 5.1580 2.5717 2.2646 2.2646 2.2732 1.4064 1.0488 1.0488 0.9976 0.9976 0.8150 0.8150 0.9082 0.8718 0.7969 0.7969 0.6104 0.6104 0.5070 0.4440 0.2389 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37451.97150052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30910025 PAW double counting = 34801.65791165 -34132.13160058 entropy T*S EENTRO = -0.02327856 eigenvalues EBANDS = -2609.82276207 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43062195 eV energy without entropy = -444.40734340 energy(sigma->0) = -444.42286243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1232 total energy-change (2. order) :-0.1300505E-03 (-0.2256301E-05) number of electron 325.9999984 magnetization augmentation part 9.1801577 magnetization Broyden mixing: rms(total) = 0.40756E-02 rms(broyden)= 0.40716E-02 rms(prec ) = 0.45806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 6.4495 2.8054 2.2844 2.2844 2.1563 2.1563 1.0402 1.0402 1.0007 1.0007 1.0366 1.0366 0.8233 0.8233 0.8247 0.8247 0.7722 0.6098 0.6098 0.5070 0.4440 0.2389 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37451.91233434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30773196 PAW double counting = 34800.66498365 -34131.13789886 entropy T*S EENTRO = -0.02381275 eigenvalues EBANDS = -2609.88092954 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43075200 eV energy without entropy = -444.40693925 energy(sigma->0) = -444.42281442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.1057324E-03 (-0.3881998E-05) number of electron 325.9999984 magnetization augmentation part 9.1788857 magnetization Broyden mixing: rms(total) = 0.87120E-03 rms(broyden)= 0.81277E-03 rms(prec ) = 0.89404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 6.6847 2.9374 2.2966 2.2966 2.2105 2.2105 1.0414 1.0414 0.9893 0.9893 1.0771 1.0771 0.8189 0.8189 0.8252 0.8252 0.8143 0.6100 0.6100 0.2389 0.4440 0.1135 0.5070 0.5086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37451.78788661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30647247 PAW double counting = 34800.75461866 -34131.22700489 entropy T*S EENTRO = -0.02324246 eigenvalues EBANDS = -2610.00532278 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43085774 eV energy without entropy = -444.40761528 energy(sigma->0) = -444.42311025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.3270767E-04 (-0.3965057E-06) number of electron 325.9999984 magnetization augmentation part 9.1788389 magnetization Broyden mixing: rms(total) = 0.63674E-03 rms(broyden)= 0.63410E-03 rms(prec ) = 0.68669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 6.8998 2.9679 2.5356 2.5356 2.0753 2.0753 1.1960 1.1960 1.0279 1.0279 1.0334 1.0334 0.8164 0.8164 0.8244 0.8244 0.8509 0.8509 0.7687 0.6097 0.6097 0.5070 0.4440 0.2389 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37451.74848238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30595763 PAW double counting = 34800.26476720 -34130.73702132 entropy T*S EENTRO = -0.02329681 eigenvalues EBANDS = -2610.04432264 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43089044 eV energy without entropy = -444.40759363 energy(sigma->0) = -444.42312484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.1957490E-04 (-0.7101133E-06) number of electron 325.9999984 magnetization augmentation part 9.1783121 magnetization Broyden mixing: rms(total) = 0.11962E-02 rms(broyden)= 0.11920E-02 rms(prec ) = 0.13601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 7.0724 3.2115 2.3358 2.3358 2.2824 2.2824 1.3544 1.3544 1.0443 1.0443 1.0579 1.0579 0.8174 0.8174 0.9165 0.9070 0.9070 0.8251 0.8251 0.2389 0.6097 0.6097 0.4440 0.5070 0.6764 0.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37451.71362105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30659038 PAW double counting = 34800.49160374 -34130.96427616 entropy T*S EENTRO = -0.02313118 eigenvalues EBANDS = -2610.07958362 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43091002 eV energy without entropy = -444.40777884 energy(sigma->0) = -444.42319963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7500570E-05 (-0.5187433E-06) number of electron 325.9999984 magnetization augmentation part 9.1783121 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22775.66963366 -Hartree energ DENC = -37451.71042579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30653621 PAW double counting = 34800.17305718 -34130.64577159 entropy T*S EENTRO = -0.02318338 eigenvalues EBANDS = -2610.08263801 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43091752 eV energy without entropy = -444.40773414 energy(sigma->0) = -444.42318973 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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0.855E+00 0.466E+01 -.339E-04 0.142E-03 0.578E-04 0.110E+02 -.576E+02 -.758E+01 -.104E+02 0.536E+02 0.651E+01 -.845E+00 0.578E+01 0.141E+01 0.664E-03 -.187E-02 -.876E-03 0.228E+02 -.475E+03 -.350E+02 -.262E+02 0.485E+03 0.381E+02 0.370E+01 -.100E+02 -.347E+01 0.204E-02 0.224E-02 -.235E-02 -.216E+03 -.754E+03 -.758E+02 0.259E+03 0.768E+03 0.694E+02 -.429E+02 -.142E+02 0.643E+01 -.160E-02 0.119E-02 -.233E-02 -.450E+01 -.758E+03 0.353E+03 0.113E+02 0.777E+03 -.399E+03 -.673E+01 -.187E+02 0.455E+02 0.155E-02 0.153E-02 0.304E-02 0.516E+02 -.780E+03 -.334E+03 -.624E+02 0.797E+03 0.377E+03 0.108E+02 -.164E+02 -.441E+02 -.308E-03 0.142E-03 -.271E-02 0.198E+03 -.744E+03 0.384E+02 -.238E+03 0.756E+03 -.304E+02 0.403E+02 -.113E+02 -.792E+01 0.965E-03 0.120E-02 0.570E-03 0.892E+02 -.851E+03 -.123E+03 -.941E+02 0.894E+03 0.131E+03 0.456E+01 -.435E+02 -.779E+01 0.167E-02 -.342E-02 -.241E-02 -.175E+03 -.836E+03 0.226E+03 0.179E+03 0.844E+03 -.230E+03 -.384E+01 -.931E+01 0.453E+01 -.981E-03 -.451E-02 0.190E-02 ----------------------------------------------------------------------------------------------- -.750E+02 0.482E+02 0.200E+02 -.568E-13 -.136E-11 -.284E-13 0.750E+02 -.482E+02 -.200E+02 0.378E-02 0.518E-02 -.551E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50155 7.77919 0.68277 -0.006835 0.022319 0.006112 6.50305 9.75798 4.82185 -0.003102 -0.011743 -0.010510 0.75421 7.77624 2.09374 -0.005234 0.013167 -0.002967 0.75466 9.70861 3.44681 -0.018169 -0.013375 -0.002055 6.56210 13.70334 4.73398 -0.030675 -0.022301 -0.010926 0.78692 13.60858 3.32505 0.087051 0.010008 0.087258 6.51415 11.62277 0.69757 -0.007589 -0.040623 0.000021 6.47695 5.80700 4.79223 0.000946 -0.004490 -0.003235 0.76017 11.61024 2.08755 0.022741 -0.019259 0.006211 0.72870 5.78802 3.40269 0.001223 0.001901 0.001660 2.59046 16.66960 5.65205 -0.204426 -0.075152 -0.243468 6.50513 7.79252 6.11806 0.000167 0.010068 0.002203 6.50853 9.72252 10.17597 -0.007545 -0.043773 -0.005670 0.75894 7.80742 7.51937 -0.006589 -0.017673 -0.022603 0.76142 9.78725 8.80081 -0.006797 -0.021162 0.025184 6.52201 13.62141 10.28714 -0.021122 0.022468 -0.052128 0.77802 13.71825 8.93638 0.042216 -0.092815 -0.018821 6.51361 11.75254 6.09986 -0.004447 -0.003271 -0.006864 6.47635 5.78570 10.21531 0.000358 0.016265 0.002541 0.75914 11.77964 7.51265 -0.011687 0.058892 0.062409 0.73000 5.81030 8.82909 -0.000848 -0.011383 0.010970 2.66882 7.77489 0.68253 0.006998 0.011169 0.013842 2.67253 9.76084 4.81864 0.003729 -0.027503 -0.047684 4.58442 7.77829 2.09396 0.005236 0.018387 -0.005048 4.58943 9.71332 3.44490 0.020715 -0.022637 -0.001471 2.70935 13.67486 4.70383 0.037767 -0.121676 -0.055471 4.65131 13.62940 3.34127 -0.095982 0.034418 0.073363 2.68676 11.60032 0.72469 0.007955 0.011949 -0.023648 2.64490 5.80612 4.79066 0.004254 -0.011300 -0.009543 4.61209 11.62198 2.09526 -0.027773 0.001072 0.046195 4.56079 5.78913 3.40309 0.006012 0.010137 -0.002851 2.67163 7.79510 6.11263 -0.001451 -0.018822 0.020780 2.67494 9.71505 10.17913 0.008091 -0.003120 0.009052 4.58652 7.79879 7.51554 0.008949 -0.004488 -0.012981 4.59074 9.77254 8.80215 0.009059 -0.014330 0.031195 2.68560 13.59213 10.32029 -0.005226 0.034128 -0.068359 4.58581 13.67786 8.92894 -0.053927 0.009247 -0.019592 2.67339 11.74226 6.10679 0.009136 0.104335 -0.033683 2.64433 5.78442 10.21657 0.003614 -0.004119 0.000126 4.59322 11.75608 7.50427 0.022092 0.062275 0.037119 4.55981 5.80624 8.82909 0.002647 -0.012550 0.008971 4.62746 16.71655 7.99853 0.242838 -0.079676 0.114397 2.70082 15.02873 5.63613 0.096575 0.105700 0.001545 0.85073 14.93552 2.29601 -0.029934 -0.000956 -0.017851 2.56038 4.50832 5.86485 -0.002414 0.004488 0.005698 0.64218 4.47983 2.34068 0.003914 0.005171 0.002258 2.78026 14.91353 0.51536 -0.000028 0.001076 0.025072 0.95308 15.15939 8.15217 -0.102021 0.136088 -0.028110 2.55905 4.47969 0.44523 0.001077 -0.000179 -0.002265 0.64489 4.52173 7.74397 -0.001029 0.003441 -0.004061 6.54907 15.03281 5.71428 -0.050027 -0.019439 0.003358 4.70801 14.94177 2.29532 0.002891 -0.002531 -0.023039 6.39085 4.51005 5.86740 0.002213 0.002403 0.000980 4.47601 4.48144 2.34032 0.002864 0.008903 0.004337 6.60373 14.94284 0.48470 -0.017407 0.013993 0.034396 4.55196 15.07292 8.05370 -0.060009 0.166498 -0.109143 6.39089 4.48085 0.44423 0.005208 0.012521 -0.006803 4.47594 4.51599 7.74586 -0.000688 0.003341 -0.001472 0.08610 15.02964 1.64135 -0.000132 0.033479 -0.003200 7.15136 4.42363 6.51890 0.003702 -0.002501 0.000861 1.40076 4.38769 1.68926 0.002205 -0.000533 0.002411 2.00862 15.04182 1.15412 0.016657 -0.003758 -0.005669 0.20265 15.76722 7.98588 0.049319 -0.076964 0.028072 7.14946 4.38996 1.09613 -0.001000 -0.000504 -0.003331 1.40628 4.42965 7.09421 0.003758 0.001785 0.001277 7.18741 15.76945 5.61075 0.009289 0.027795 -0.029260 3.93109 15.04566 1.65394 0.023359 -0.005772 0.033831 3.32059 4.41785 6.51586 0.003591 0.005183 -0.000394 5.23425 4.39123 1.68807 -0.001031 -0.002714 0.003277 5.83620 15.04934 1.13623 0.013610 0.018844 -0.000236 3.31767 4.38969 1.09701 0.000330 -0.001599 -0.003015 5.23701 4.42704 7.09509 0.002462 -0.000422 0.002795 3.32634 18.90381 7.10139 -0.263905 1.812368 0.344795 3.61232 17.36722 6.80066 0.328698 0.182103 -0.315723 6.17297 17.08489 7.79994 0.101675 0.010279 -0.044440 2.78517 17.19353 4.17281 0.106540 -0.006825 -0.288588 4.27217 17.21833 9.47337 -0.092478 0.060441 -0.181168 1.01567 16.93268 5.92743 0.091401 0.113112 0.110707 3.18820 19.87676 7.32476 -0.368092 -0.891819 0.397907 4.50002 18.78875 5.64368 0.084488 -1.467460 0.164153 ----------------------------------------------------------------------------------- total drift: 0.001365 0.038832 -0.017099 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4309175192 eV energy without entropy= -444.4077341368 energy(sigma->0) = -444.42318973 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.922 0.056 1.703 2 0.723 0.925 0.061 1.710 3 0.725 0.924 0.057 1.705 4 0.723 0.931 0.062 1.716 5 0.705 0.924 0.166 1.794 6 0.710 0.927 0.153 1.790 7 0.726 0.940 0.060 1.725 8 0.706 0.915 0.148 1.769 9 0.726 0.941 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.626 0.951 0.483 2.060 12 0.725 0.925 0.057 1.707 13 0.723 0.930 0.062 1.715 14 0.725 0.924 0.057 1.706 15 0.724 0.923 0.060 1.707 16 0.711 0.927 0.153 1.790 17 0.705 0.923 0.166 1.794 18 0.725 0.920 0.056 1.701 19 0.706 0.916 0.149 1.771 20 0.726 0.915 0.055 1.697 21 0.706 0.915 0.149 1.770 22 0.725 0.924 0.057 1.705 23 0.723 0.926 0.061 1.710 24 0.725 0.923 0.056 1.704 25 0.723 0.930 0.062 1.716 26 0.705 0.914 0.168 1.787 27 0.711 0.920 0.152 1.782 28 0.726 0.942 0.060 1.727 29 0.706 0.915 0.148 1.769 30 0.726 0.939 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.708 36 0.710 0.929 0.153 1.791 37 0.704 0.915 0.167 1.786 38 0.725 0.921 0.056 1.702 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.624 0.945 0.480 2.049 43 1.238 2.969 0.005 4.212 44 1.248 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.245 2.942 0.010 4.197 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.945 0.010 4.198 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.236 2.967 0.005 4.209 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 0.137 0.006 0.000 0.143 63 0.146 0.006 0.000 0.152 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.152 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 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.126 0.006 0.000 0.133 74 0.999 2.081 0.007 3.086 75 1.473 3.754 0.005 5.232 76 1.475 3.752 0.006 5.234 77 1.475 3.747 0.006 5.228 78 1.472 3.755 0.005 5.231 79 1.471 3.735 0.006 5.212 80 1.498 3.571 0.001 5.070 -------------------------------------------------- tot 61.81 110.35 5.01 177.17 total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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): 799.932 User time (sec): 798.116 System time (sec): 1.816 Elapsed time (sec): 799.966 Maximum memory used (kb): 1578092. Average memory used (kb): N/A Minor page faults: 180148 Major page faults: 0 Voluntary context switches: 8399