iterations/neb0_image06_iter2_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 08:09:21
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.438- 51 1.63 6 2.37 27 2.37 18 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 26 2.36 5 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.349 0.656 0.519- 76 1.52 43 1.66 78 1.69 74 1.70 80 2.10
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.542 0.821- 48 1.59 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.540 0.435- 43 1.63 6 2.36 27 2.37 38 2.37
27 0.606 0.541 0.312- 52 1.67 26 2.37 5 2.37 30 2.39
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.67 28 2.35 37 2.38 17 2.39
37 0.600 0.541 0.820- 56 1.64 36 2.38 40 2.38 16 2.39
38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.596 0.661 0.741- 77 1.59 75 1.60 56 1.65 74 1.68
43 0.333 0.590 0.527- 26 1.63 11 1.66
44 0.113 0.590 0.210- 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 0.362 0.589 0.046- 62 1.01 36 1.67
48 0.109 0.601 0.766- 63 0.84 17 1.59
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.593 0.532- 66 0.98 5 1.63
52 0.617 0.590 0.208- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.594 0.596 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.076 0.625 0.719- 48 0.84
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.531- 51 0.98
67 0.514 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.448 0.743 0.644-
74 0.461 0.686 0.634- 42 1.68 11 1.70 80 1.75
75 0.796 0.678 0.722- 42 1.60
76 0.319 0.682 0.394- 11 1.52
77 0.548 0.680 0.877- 42 1.59
78 0.143 0.666 0.569- 11 1.69
79 0.432 0.792 0.664-
80 0.554 0.710 0.497- 74 1.75 11 2.10
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)
0.848920480 0.307565810 0.062671310
0.849496590 0.385258860 0.444362510
0.098808110 0.307365200 0.192655780
0.099153520 0.383374740 0.317787580
0.858028770 0.542339570 0.438206570
0.103113590 0.537515540 0.305817540
0.847586880 0.458754610 0.066206910
0.845290320 0.229672610 0.442163850
0.099164040 0.458473600 0.192292030
0.095134830 0.228937990 0.313849490
0.349175630 0.655683710 0.518732200
0.849347200 0.308000130 0.564773270
0.849351380 0.384191120 0.938915690
0.099073490 0.308908300 0.694290060
0.100110900 0.387344400 0.812790440
0.851862550 0.537334130 0.950291910
0.102178490 0.542307450 0.820813230
0.850946730 0.464280780 0.561105880
0.845271300 0.228917160 0.942602280
0.100500010 0.465689080 0.691229350
0.095401390 0.229989380 0.814972610
0.348903760 0.307574570 0.062787720
0.349698000 0.384678920 0.443741660
0.598993970 0.307697120 0.192603970
0.599949880 0.383796570 0.317774020
0.351315780 0.539622210 0.435294050
0.605806050 0.541232260 0.311723080
0.352480460 0.458548190 0.067891100
0.345060310 0.229373810 0.442079400
0.601295430 0.460568000 0.197851010
0.595204920 0.229241900 0.313913820
0.348590510 0.307619710 0.564622670
0.350497480 0.384276830 0.939396700
0.598875490 0.308308020 0.693430440
0.599867650 0.386328090 0.812113610
0.352011060 0.536965690 0.952460850
0.599555280 0.540721260 0.820457020
0.350605620 0.463129290 0.561589250
0.345350210 0.228934420 0.942747880
0.600849460 0.464546030 0.691123020
0.595258970 0.229674340 0.814816600
0.596444420 0.661151590 0.740861790
0.332810600 0.590245240 0.526849880
0.112609050 0.589615140 0.209925180
0.334262070 0.177931200 0.540718580
0.084053130 0.177217270 0.215995880
0.362470880 0.589286200 0.046450510
0.108879080 0.600728200 0.766389720
0.334252170 0.177389760 0.041063830
0.084454190 0.179301840 0.714257290
0.863054730 0.592730020 0.531899220
0.616770970 0.590238580 0.208394670
0.834096070 0.178349250 0.541128150
0.584425020 0.177571090 0.215894020
0.862022080 0.589871840 0.043846710
0.594117150 0.596058230 0.742829800
0.834335410 0.177381760 0.040948250
0.584209270 0.178831040 0.714557490
0.012657390 0.593963840 0.150005910
0.933290900 0.175076010 0.601328000
0.183014530 0.173686330 0.155836920
0.262606020 0.593844420 0.106801360
0.075663340 0.625084040 0.719126760
0.933246280 0.173849790 0.101179390
0.183873120 0.175620890 0.654346570
0.948778450 0.621256810 0.530548670
0.514436390 0.594754800 0.150615920
0.433271410 0.174616830 0.601015080
0.683367890 0.174008660 0.155711910
0.762800960 0.593873480 0.105420940
0.433269580 0.173893180 0.101206560
0.683512680 0.175385610 0.654469500
0.447801570 0.742632780 0.644225130
0.461138620 0.686398180 0.633670070
0.796280380 0.677648550 0.721704920
0.318647780 0.681651660 0.393737590
0.548024820 0.680480520 0.876661370
0.143077420 0.665642680 0.568796720
0.431738210 0.792269220 0.664262910
0.554192150 0.710156390 0.496619770
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)
0.84892048 0.30756581 0.06267131
0.84949659 0.38525886 0.44436251
0.09880811 0.30736520 0.19265578
0.09915352 0.38337474 0.31778758
0.85802877 0.54233957 0.43820657
0.10311359 0.53751554 0.30581754
0.84758688 0.45875461 0.06620691
0.84529032 0.22967261 0.44216385
0.09916404 0.45847360 0.19229203
0.09513483 0.22893799 0.31384949
0.34917563 0.65568371 0.51873220
0.84934720 0.30800013 0.56477327
0.84935138 0.38419112 0.93891569
0.09907349 0.30890830 0.69429006
0.10011090 0.38734440 0.81279044
0.85186255 0.53733413 0.95029191
0.10217849 0.54230745 0.82081323
0.85094673 0.46428078 0.56110588
0.84527130 0.22891716 0.94260228
0.10050001 0.46568908 0.69122935
0.09540139 0.22998938 0.81497261
0.34890376 0.30757457 0.06278772
0.34969800 0.38467892 0.44374166
0.59899397 0.30769712 0.19260397
0.59994988 0.38379657 0.31777402
0.35131578 0.53962221 0.43529405
0.60580605 0.54123226 0.31172308
0.35248046 0.45854819 0.06789110
0.34506031 0.22937381 0.44207940
0.60129543 0.46056800 0.19785101
0.59520492 0.22924190 0.31391382
0.34859051 0.30761971 0.56462267
0.35049748 0.38427683 0.93939670
0.59887549 0.30830802 0.69343044
0.59986765 0.38632809 0.81211361
0.35201106 0.53696569 0.95246085
0.59955528 0.54072126 0.82045702
0.35060562 0.46312929 0.56158925
0.34535021 0.22893442 0.94274788
0.60084946 0.46454603 0.69112302
0.59525897 0.22967434 0.81481660
0.59644442 0.66115159 0.74086179
0.33281060 0.59024524 0.52684988
0.11260905 0.58961514 0.20992518
0.33426207 0.17793120 0.54071858
0.08405313 0.17721727 0.21599588
0.36247088 0.58928620 0.04645051
0.10887908 0.60072820 0.76638972
0.33425217 0.17738976 0.04106383
0.08445419 0.17930184 0.71425729
0.86305473 0.59273002 0.53189922
0.61677097 0.59023858 0.20839467
0.83409607 0.17834925 0.54112815
0.58442502 0.17757109 0.21589402
0.86202208 0.58987184 0.04384671
0.59411715 0.59605823 0.74282980
0.83433541 0.17738176 0.04094825
0.58420927 0.17883104 0.71455749
0.01265739 0.59396384 0.15000591
0.93329090 0.17507601 0.60132800
0.18301453 0.17368633 0.15583692
0.26260602 0.59384442 0.10680136
0.07566334 0.62508404 0.71912676
0.93324628 0.17384979 0.10117939
0.18387312 0.17562089 0.65434657
0.94877845 0.62125681 0.53054867
0.51443639 0.59475480 0.15061592
0.43327141 0.17461683 0.60101508
0.68336789 0.17400866 0.15571191
0.76280096 0.59387348 0.10542094
0.43326958 0.17389318 0.10120656
0.68351268 0.17538561 0.65446950
0.44780157 0.74263278 0.64422513
0.46113862 0.68639818 0.63367007
0.79628038 0.67764855 0.72170492
0.31864778 0.68165166 0.39373759
0.54802482 0.68048052 0.87666137
0.14307742 0.66564268 0.56879672
0.43173821 0.79226922 0.66426291
0.55419215 0.71015639 0.49661977
position of ions in cartesian coordinates (Angst):
6.50536253 7.78947322 0.67918528
6.50977732 9.75714294 4.81567206
0.75717643 7.78439253 2.08786078
0.75982334 9.70942534 3.44394663
6.57516027 13.73540042 4.74895853
0.79016975 13.61322607 3.31422419
6.49514302 11.61851100 0.71750150
6.47754425 5.81673446 4.79184461
0.75990395 11.61139409 2.08391873
0.72902772 5.79812932 3.40126852
2.67576777 16.60597678 5.62163572
6.50863253 7.80047289 6.12059477
6.50866456 9.73010114 10.17527345
0.75921006 7.82347339 7.52420190
0.76715984 9.80996174 8.80842132
6.52790791 13.60863164 10.29856050
0.78300399 13.73458694 8.89536638
6.52088989 11.75846789 6.08085031
6.47739850 5.79760178 10.21522598
0.77014163 11.79413478 7.49103219
0.73107039 5.82475704 8.83207007
2.67368440 7.78969507 0.68044685
2.67977074 9.74245526 4.80894374
4.59015069 7.79279880 2.08729930
4.59747593 9.72010869 3.44379968
2.69216795 13.66658001 4.71739480
4.64235234 13.70735646 3.37822407
2.70109301 11.61328317 0.73575350
2.64423166 5.80916699 4.79092940
4.60778701 11.66443728 2.14416284
4.56111482 5.80582621 3.40196568
2.67128394 7.79083830 6.11896268
2.68589724 9.73227185 10.18048628
4.58924277 7.80827058 7.51488597
4.59684579 9.78422247 8.80108634
2.69749595 13.59930046 10.32206587
4.59445207 13.69441478 8.89150604
2.68672593 11.72930502 6.08608872
2.64645319 5.79803891 10.21680389
4.60436950 11.76518566 7.48987986
4.56152901 5.81677827 8.83037935
4.57061323 16.74445740 8.02891184
2.55036091 14.94866900 5.70960913
0.86293441 14.93271096 2.27501376
2.56148367 4.50632116 5.85990784
0.64410754 4.48824002 2.34080351
2.77765060 14.92438016 0.50339625
0.83435128 15.21416254 8.30556466
2.56140780 4.49260854 0.44501940
0.64718090 4.54103426 7.74059196
6.61367470 15.01159903 5.76433014
4.72637762 14.94850032 2.25842722
6.39176159 4.51690878 5.86434645
4.47850737 4.49720094 2.33969963
6.60576140 14.93921219 0.47517820
4.55277913 15.09588994 8.05023968
6.39359568 4.49240593 0.44376683
4.47685406 4.52911069 7.74384530
0.09699485 15.04284700 1.62565305
7.15190150 4.43401004 6.51674788
1.40245864 4.39881473 1.68884522
2.01237619 15.03982255 1.15743411
0.57981574 15.83100341 7.79336367
7.15155957 4.40295455 1.09650736
1.40903811 4.44780978 7.09132391
7.27058414 15.73407422 5.74969388
3.94217750 15.06287902 1.63226389
3.32020214 4.42238076 6.51335669
5.23671648 4.40697812 1.68749045
5.84542004 15.04055853 1.14247414
3.32018812 4.40405346 1.09680180
5.23782602 4.44185104 7.09265613
3.43154821 18.80806631 6.98163523
3.53375136 17.38385759 6.86724730
6.10197618 17.16226271 7.82130386
2.44182980 17.26364627 4.26703663
4.19956900 17.23398575 9.50060720
1.09641658 16.85819964 6.16419794
3.30845308 20.06516872 7.19878986
4.24682986 17.98556276 5.38199757
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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 2353
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2109254E+04 (-0.1160604E+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 = 23392.60233547
-Hartree energ DENC = -37560.91243836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53123533
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00122082
eigenvalues EBANDS = -533.05289482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2109.25436969 eV
energy without entropy = 2109.25559051 energy(sigma->0) = 2109.25477663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2243729E+04 (-0.2149562E+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 = 23392.60233547
-Hartree energ DENC = -37560.91243836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53123533
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00628317
eigenvalues EBANDS = -2776.78901579
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47424729 eV
energy without entropy = -134.48053046 energy(sigma->0) = -134.47634168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3271774E+03 (-0.3219690E+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 = 23392.60233547
-Hartree energ DENC = -37560.91243836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53123533
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02311155
eigenvalues EBANDS = -3103.93700613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.65163236 eV
energy without entropy = -461.62852080 energy(sigma->0) = -461.64392850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1316878E+02 (-0.1311905E+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 = 23392.60233547
-Hartree energ DENC = -37560.91243836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53123533
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02305729
eigenvalues EBANDS = -3117.10583956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.82041153 eV
energy without entropy = -474.79735423 energy(sigma->0) = -474.81272576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4739102E+00 (-0.4736263E+00)
number of electron 325.9999672 magnetization
augmentation part 12.3319529 magnetization
Broyden mixing:
rms(total) = 0.43464E+01 rms(broyden)= 0.43432E+01
rms(prec ) = 0.45392E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -37560.91243836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53123533
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02303603
eigenvalues EBANDS = -3117.57977103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.29432172 eV
energy without entropy = -475.27128570 energy(sigma->0) = -475.28664305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2911653E+02 (-0.1502568E+02)
number of electron 325.9999735 magnetization
augmentation part 9.3735183 magnetization
Broyden mixing:
rms(total) = 0.27748E+01 rms(broyden)= 0.27715E+01
rms(prec ) = 0.28263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8904
0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -37966.18073458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.40901433
PAW double counting = 20002.91903652 -19334.34138202
entropy T*S EENTRO = 0.03815640
eigenvalues EBANDS = -2703.50609041
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.17779010 eV
energy without entropy = -446.21594649 energy(sigma->0) = -446.19050890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2929135E+01 (-0.2361862E+01)
number of electron 325.9999739 magnetization
augmentation part 8.8429993 magnetization
Broyden mixing:
rms(total) = 0.13212E+01 rms(broyden)= 0.13207E+01
rms(prec ) = 0.13662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
1.0866 1.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38001.38676927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.91574762
PAW double counting = 27018.50298109 -26349.51674062
entropy T*S EENTRO = 0.01761084
eigenvalues EBANDS = -2669.26569483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.24865549 eV
energy without entropy = -443.26626633 energy(sigma->0) = -443.25452577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1309740E+01 (-0.2854584E+01)
number of electron 325.9999715 magnetization
augmentation part 9.4929470 magnetization
Broyden mixing:
rms(total) = 0.11338E+01 rms(broyden)= 0.11287E+01
rms(prec ) = 0.12561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
1.4787 0.7182 0.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38007.18365903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.21486838
PAW double counting = 30634.53236858 -29964.97392685
entropy T*S EENTRO = -0.01507757
eigenvalues EBANDS = -2666.61717850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55839533 eV
energy without entropy = -444.54331775 energy(sigma->0) = -444.55336947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) : 0.1666929E+01 (-0.4947997E+00)
number of electron 325.9999740 magnetization
augmentation part 9.1383666 magnetization
Broyden mixing:
rms(total) = 0.65965E+00 rms(broyden)= 0.65091E+00
rms(prec ) = 0.69475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
2.0326 0.8263 0.8263 0.4302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38028.72310201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80002434
PAW double counting = 32489.99135305 -31820.75555891
entropy T*S EENTRO = 0.00393474
eigenvalues EBANDS = -2645.69232747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.89146658 eV
energy without entropy = -442.89540131 energy(sigma->0) = -442.89277816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4206444E+00 (-0.1866836E+00)
number of electron 325.9999732 magnetization
augmentation part 9.2162538 magnetization
Broyden mixing:
rms(total) = 0.23271E+00 rms(broyden)= 0.23165E+00
rms(prec ) = 0.24991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0512
2.3452 0.9594 0.9594 0.4961 0.4961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38050.81680227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94587339
PAW double counting = 34637.62960815 -33968.35120089
entropy T*S EENTRO = -0.02382814
eigenvalues EBANDS = -2625.33868212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47082221 eV
energy without entropy = -442.44699407 energy(sigma->0) = -442.46287950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4864006E-02 (-0.2405725E-01)
number of electron 325.9999734 magnetization
augmentation part 9.1829810 magnetization
Broyden mixing:
rms(total) = 0.18936E+00 rms(broyden)= 0.18930E+00
rms(prec ) = 0.20906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
2.3252 1.6347 0.8977 0.8977 0.5362 0.5362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38062.44884599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13971057
PAW double counting = 35344.76689517 -34675.55694862
entropy T*S EENTRO = -0.02303975
eigenvalues EBANDS = -2614.82793927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.46595821 eV
energy without entropy = -442.44291846 energy(sigma->0) = -442.45827829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1674844E-01 (-0.5728280E-01)
number of electron 325.9999728 magnetization
augmentation part 9.2912235 magnetization
Broyden mixing:
rms(total) = 0.20595E+00 rms(broyden)= 0.20347E+00
rms(prec ) = 0.23562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
2.2816 2.2816 0.9417 0.9417 0.6016 0.6016 0.4588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38062.86633376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23435237
PAW double counting = 35196.51781889 -34527.17885041
entropy T*S EENTRO = -0.04982556
eigenvalues EBANDS = -2614.62407786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.48270665 eV
energy without entropy = -442.43288109 energy(sigma->0) = -442.46609813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2485037E-01 (-0.2195541E-01)
number of electron 325.9999733 magnetization
augmentation part 9.1999676 magnetization
Broyden mixing:
rms(total) = 0.72279E-01 rms(broyden)= 0.69864E-01
rms(prec ) = 0.78137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
2.4203 2.4203 0.9070 0.9070 0.5806 0.5806 0.6812 0.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38062.27141856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36030846
PAW double counting = 35158.32100461 -34488.97125918
entropy T*S EENTRO = -0.01899755
eigenvalues EBANDS = -2615.36170373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.45785628 eV
energy without entropy = -442.43885873 energy(sigma->0) = -442.45152376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2497959E-02 (-0.2270650E-02)
number of electron 325.9999731 magnetization
augmentation part 9.2261934 magnetization
Broyden mixing:
rms(total) = 0.27438E-01 rms(broyden)= 0.27189E-01
rms(prec ) = 0.33253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
2.4770 2.4770 0.8932 0.8932 0.8868 0.8868 0.5749 0.5749 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38061.90638933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38007958
PAW double counting = 35111.42255282 -34442.03686827
entropy T*S EENTRO = -0.02322819
eigenvalues EBANDS = -2615.78071052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.46035424 eV
energy without entropy = -442.43712604 energy(sigma->0) = -442.45261151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1733538E-03 (-0.7295418E-03)
number of electron 325.9999732 magnetization
augmentation part 9.2363857 magnetization
Broyden mixing:
rms(total) = 0.33039E-01 rms(broyden)= 0.32913E-01
rms(prec ) = 0.40888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0454
2.4976 2.4976 0.8891 0.8891 0.8948 0.8948 0.5750 0.5750 0.4251 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38061.03012250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40408475
PAW double counting = 35083.86790191 -34414.47562151
entropy T*S EENTRO = -0.00489148
eigenvalues EBANDS = -2616.70574174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.46018088 eV
energy without entropy = -442.45528941 energy(sigma->0) = -442.45855039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1221530E-02 (-0.5220130E-03)
number of electron 325.9999732 magnetization
augmentation part 9.2317034 magnetization
Broyden mixing:
rms(total) = 0.21301E-01 rms(broyden)= 0.21211E-01
rms(prec ) = 0.26703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
2.5161 2.5161 0.9934 0.9934 0.9491 0.9491 0.5760 0.5760 0.6471 0.4263
0.5592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38061.47986209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38796084
PAW double counting = 35084.45153274 -34415.05335809
entropy T*S EENTRO = -0.02282151
eigenvalues EBANDS = -2616.22906398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.46140241 eV
energy without entropy = -442.43858090 energy(sigma->0) = -442.45379524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2525172E-02 (-0.3301847E-03)
number of electron 325.9999732 magnetization
augmentation part 9.2246295 magnetization
Broyden mixing:
rms(total) = 0.14826E-01 rms(broyden)= 0.14729E-01
rms(prec ) = 0.18684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
2.5057 2.5057 0.6569 1.5002 0.9568 0.9568 0.8536 0.8536 0.8294 0.5808
0.5808 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38061.60005932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41830497
PAW double counting = 35075.82249992 -34406.42981728
entropy T*S EENTRO = -0.02649501
eigenvalues EBANDS = -2616.13257054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.46392758 eV
energy without entropy = -442.43743257 energy(sigma->0) = -442.45509591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4021963E-02 (-0.2409934E-03)
number of electron 325.9999731 magnetization
augmentation part 9.2316308 magnetization
Broyden mixing:
rms(total) = 0.17064E-01 rms(broyden)= 0.16995E-01
rms(prec ) = 0.21390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
2.5729 2.5729 0.7001 1.6493 1.6493 0.9248 0.9248 1.0100 0.8038 0.8038
0.5745 0.5745 0.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38061.68117430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41847133
PAW double counting = 35051.61742621 -34382.22759785
entropy T*S EENTRO = -0.03280947
eigenvalues EBANDS = -2616.04647515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.46794955 eV
energy without entropy = -442.43514008 energy(sigma->0) = -442.45701306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5404979E-02 (-0.3862825E-03)
number of electron 325.9999731 magnetization
augmentation part 9.2355930 magnetization
Broyden mixing:
rms(total) = 0.26117E-01 rms(broyden)= 0.26106E-01
rms(prec ) = 0.30240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.7914 2.4849 1.9246 1.1218 1.1218 0.9279 0.9279 0.7905 0.7905 0.5752
0.5752 0.4269 0.7710 0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38062.41697256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42848112
PAW double counting = 35045.50684241 -34376.12374736
entropy T*S EENTRO = -0.03527766
eigenvalues EBANDS = -2615.31689015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47335453 eV
energy without entropy = -442.43807687 energy(sigma->0) = -442.46159531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6419941E-07 (-0.4584728E-04)
number of electron 325.9999731 magnetization
augmentation part 9.2377853 magnetization
Broyden mixing:
rms(total) = 0.26355E-01 rms(broyden)= 0.26354E-01
rms(prec ) = 0.30479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
2.7844 2.4915 1.9187 1.1239 1.1239 0.9279 0.9279 0.7906 0.7906 0.5752
0.5752 0.4269 0.7667 0.7667 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38062.36740598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42848861
PAW double counting = 35045.03687018 -34375.65354813
entropy T*S EENTRO = -0.03526424
eigenvalues EBANDS = -2615.36670471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47335459 eV
energy without entropy = -442.43809035 energy(sigma->0) = -442.46159984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3080078E-03 (-0.2756029E-05)
number of electron 325.9999731 magnetization
augmentation part 9.2380522 magnetization
Broyden mixing:
rms(total) = 0.27166E-01 rms(broyden)= 0.27166E-01
rms(prec ) = 0.31288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0971
2.8734 2.3198 1.3800 1.6136 1.6136 0.7466 1.0066 1.0066 0.8630 0.8630
0.5737 0.5737 0.4274 0.6034 0.5450 0.5450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38062.38221375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42445862
PAW double counting = 35042.14206685 -34372.75786400
entropy T*S EENTRO = -0.03531089
eigenvalues EBANDS = -2615.34900911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47366260 eV
energy without entropy = -442.43835171 energy(sigma->0) = -442.46189230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.8926186E-03 (-0.1023616E-03)
number of electron 325.9999732 magnetization
augmentation part 9.2298394 magnetization
Broyden mixing:
rms(total) = 0.22609E-01 rms(broyden)= 0.22579E-01
rms(prec ) = 0.25421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
3.0010 1.7240 2.3257 1.9536 1.9536 0.7392 1.0585 1.0585 0.8617 0.8617
0.7793 0.7793 0.7789 0.5762 0.5762 0.4268 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38062.51951840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.46285016
PAW double counting = 35086.20820288 -34416.83625565
entropy T*S EENTRO = -0.03294841
eigenvalues EBANDS = -2615.23931025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47276998 eV
energy without entropy = -442.43982158 energy(sigma->0) = -442.46178718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.4945459E-03 (-0.4022036E-03)
number of electron 325.9999732 magnetization
augmentation part 9.2166605 magnetization
Broyden mixing:
rms(total) = 0.29477E-01 rms(broyden)= 0.29452E-01
rms(prec ) = 0.31361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.9810 1.6607 2.3291 1.9584 1.9584 0.7400 1.0647 1.0647 0.8635 0.8635
0.7816 0.7749 0.7749 0.5763 0.5763 0.4268 0.3051 0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38062.57911505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.52880736
PAW double counting = 35180.03087624 -34510.68009001
entropy T*S EENTRO = -0.02966304
eigenvalues EBANDS = -2615.22828971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47326453 eV
energy without entropy = -442.44360149 energy(sigma->0) = -442.46337685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.5508182E-03 (-0.1096717E-03)
number of electron 325.9999732 magnetization
augmentation part 9.2136713 magnetization
Broyden mixing:
rms(total) = 0.32465E-01 rms(broyden)= 0.32460E-01
rms(prec ) = 0.34079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
2.0960 2.9311 2.3965 1.8741 1.8741 0.7372 1.0309 1.0309 0.9939 0.9939
0.8851 0.8851 0.8115 0.7356 0.7356 0.5763 0.5763 0.4267 0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38062.25034723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54430871
PAW double counting = 35203.62438250 -34534.27713588
entropy T*S EENTRO = -0.02685255
eigenvalues EBANDS = -2615.57127894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47271371 eV
energy without entropy = -442.44586116 energy(sigma->0) = -442.46376286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6559742E-03 (-0.7896952E-04)
number of electron 325.9999732 magnetization
augmentation part 9.2115673 magnetization
Broyden mixing:
rms(total) = 0.36458E-01 rms(broyden)= 0.36446E-01
rms(prec ) = 0.38320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
2.5194 2.9858 2.4010 1.9077 1.9077 1.4359 1.4359 0.7368 1.0227 1.0227
0.8933 0.8933 0.7640 0.7477 0.7477 0.5762 0.5762 0.4267 0.4039 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38061.86627112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55911643
PAW double counting = 35217.70818233 -34548.36492427
entropy T*S EENTRO = -0.02110529
eigenvalues EBANDS = -2615.97126549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47205773 eV
energy without entropy = -442.45095245 energy(sigma->0) = -442.46502264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.9461027E-02 (-0.2107738E-02)
number of electron 325.9999733 magnetization
augmentation part 9.2089402 magnetization
Broyden mixing:
rms(total) = 0.73441E-01 rms(broyden)= 0.73146E-01
rms(prec ) = 0.77708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
2.5297 2.9876 2.4016 1.9126 1.9126 1.4437 1.4437 0.7368 1.0227 1.0227
0.8938 0.8938 0.7625 0.7478 0.7478 0.5762 0.5762 0.4267 0.4071 0.3162
0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38060.14436098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.63382155
PAW double counting = 35325.85071754 -34656.52786109
entropy T*S EENTRO = 0.02130383
eigenvalues EBANDS = -2617.78042723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.46259671 eV
energy without entropy = -442.48390054 energy(sigma->0) = -442.46969799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2435357E-02 (-0.7949145E-03)
number of electron 325.9999732 magnetization
augmentation part 9.1919232 magnetization
Broyden mixing:
rms(total) = 0.77964E-01 rms(broyden)= 0.77627E-01
rms(prec ) = 0.79804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
3.3173 2.2025 2.4373 1.9498 1.9498 1.2935 1.2935 0.7371 0.9459 0.9459
0.9594 0.9594 0.7482 0.7285 0.7285 0.5762 0.5762 0.4267 0.5794 0.3143
0.1126 0.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38059.73827418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.65583320
PAW double counting = 35356.93114927 -34687.61444163
entropy T*S EENTRO = 0.00633650
eigenvalues EBANDS = -2618.18497419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.46016135 eV
energy without entropy = -442.46649785 energy(sigma->0) = -442.46227352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.7817620E-02 (-0.5760843E-02)
number of electron 325.9999733 magnetization
augmentation part 9.2082556 magnetization
Broyden mixing:
rms(total) = 0.55193E-01 rms(broyden)= 0.54621E-01
rms(prec ) = 0.58026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
3.3701 2.3581 2.5824 1.9427 1.9427 1.5998 1.5998 0.7370 1.0894 1.0894
0.9070 0.9070 0.7800 0.7462 0.7462 0.5766 0.5766 0.6102 0.6102 0.4267
0.3144 0.1114 0.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38060.71176507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.57403281
PAW double counting = 35239.22783802 -34569.88712140
entropy T*S EENTRO = -0.00321783
eigenvalues EBANDS = -2617.15195517
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.46797897 eV
energy without entropy = -442.46476114 energy(sigma->0) = -442.46690636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6291381E-04 (-0.2530985E-03)
number of electron 325.9999733 magnetization
augmentation part 9.2156162 magnetization
Broyden mixing:
rms(total) = 0.67682E-01 rms(broyden)= 0.67621E-01
rms(prec ) = 0.73093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
4.0590 2.3038 2.6607 2.4299 1.7827 1.7827 0.7370 1.3412 1.3412 1.1508
1.1508 0.9169 0.9169 0.7711 0.7711 0.5763 0.5763 0.6309 0.6309 0.6122
0.4267 0.3144 0.1105 0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38059.98149226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.57208884
PAW double counting = 35234.50969047 -34565.16946003
entropy T*S EENTRO = 0.01041692
eigenvalues EBANDS = -2617.89349550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.46804188 eV
energy without entropy = -442.47845881 energy(sigma->0) = -442.47151419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1363140E-02 (-0.2226912E-03)
number of electron 325.9999732 magnetization
augmentation part 9.2170580 magnetization
Broyden mixing:
rms(total) = 0.44476E-01 rms(broyden)= 0.44430E-01
rms(prec ) = 0.47835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
4.9597 2.3359 2.7349 2.5207 1.7049 1.7049 1.5475 1.5475 0.7370 1.0792
1.0792 0.9084 0.9084 0.7916 0.7592 0.7592 0.5768 0.5768 0.6273 0.6273
0.4267 0.5376 0.3144 0.1104 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38059.84096206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53265536
PAW double counting = 35179.98332429 -34510.63252669
entropy T*S EENTRO = -0.00521540
eigenvalues EBANDS = -2617.99089020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.46940502 eV
energy without entropy = -442.46418962 energy(sigma->0) = -442.46766656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.9508190E-03 (-0.3154742E-04)
number of electron 325.9999732 magnetization
augmentation part 9.2196671 magnetization
Broyden mixing:
rms(total) = 0.46620E-01 rms(broyden)= 0.46620E-01
rms(prec ) = 0.50488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
5.2779 2.3431 2.7834 2.4733 1.6940 1.6940 0.7370 1.6165 1.6165 1.0804
1.0804 0.8160 0.8160 0.8742 0.8742 0.5763 0.5763 0.7489 0.7489 0.7426
0.6245 0.6245 0.4267 0.3144 0.1104 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38059.37568518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.52298587
PAW double counting = 35171.36115242 -34502.00663680
entropy T*S EENTRO = -0.00259346
eigenvalues EBANDS = -2618.45378838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47035584 eV
energy without entropy = -442.46776238 energy(sigma->0) = -442.46949136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.9918517E-03 (-0.4068967E-04)
number of electron 325.9999733 magnetization
augmentation part 9.2224598 magnetization
Broyden mixing:
rms(total) = 0.55041E-01 rms(broyden)= 0.55028E-01
rms(prec ) = 0.60004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
5.5115 2.3295 2.6621 2.5848 1.7989 1.7989 1.8803 1.8803 0.7370 1.0586
1.0586 1.0662 1.0662 0.9398 0.9398 0.7951 0.7505 0.7505 0.5765 0.5765
0.6519 0.6519 0.4267 0.5388 0.3144 0.1104 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38058.91298119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.51960255
PAW double counting = 35167.20481017 -34497.84785197
entropy T*S EENTRO = 0.00488538
eigenvalues EBANDS = -2618.92203861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.46936399 eV
energy without entropy = -442.47424937 energy(sigma->0) = -442.47099245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8566750E-03 (-0.8348457E-04)
number of electron 325.9999732 magnetization
augmentation part 9.2233955 magnetization
Broyden mixing:
rms(total) = 0.43061E-01 rms(broyden)= 0.43049E-01
rms(prec ) = 0.46998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
6.2936 2.3234 2.5863 2.5863 2.5224 2.5224 1.7059 1.7059 0.7370 1.2152
1.2152 1.0590 1.0590 0.8933 0.8933 0.7723 0.7723 0.6877 0.6877 0.5764
0.5764 0.7373 0.4267 0.6684 0.6055 0.3144 0.1104 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38058.63767059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.49263588
PAW double counting = 35129.60692446 -34460.24024707
entropy T*S EENTRO = -0.00310042
eigenvalues EBANDS = -2619.17297260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47022067 eV
energy without entropy = -442.46712025 energy(sigma->0) = -442.46918719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1891039E-02 (-0.1498498E-03)
number of electron 325.9999732 magnetization
augmentation part 9.2259677 magnetization
Broyden mixing:
rms(total) = 0.29510E-01 rms(broyden)= 0.29452E-01
rms(prec ) = 0.32207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
6.3104 2.3225 2.8104 2.8104 2.5180 2.5180 1.6895 1.6895 0.7370 1.1848
1.1848 1.1127 1.1127 0.8819 0.8819 0.7218 0.7218 0.7736 0.7736 0.7468
0.5764 0.5764 0.6044 0.6044 0.4267 0.5016 0.3144 0.1104 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38058.39549616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45894028
PAW double counting = 35082.08147983 -34412.70320552
entropy T*S EENTRO = -0.01374392
eigenvalues EBANDS = -2619.38429590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47211171 eV
energy without entropy = -442.45836778 energy(sigma->0) = -442.46753040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.8790178E-03 (-0.1542254E-04)
number of electron 325.9999732 magnetization
augmentation part 9.2265700 magnetization
Broyden mixing:
rms(total) = 0.27690E-01 rms(broyden)= 0.27682E-01
rms(prec ) = 0.30252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
6.7508 3.2537 3.2537 2.3218 2.4853 2.4853 1.6783 1.6783 0.7370 1.1290
1.1290 1.1061 1.1061 0.8850 0.8850 0.8862 0.8862 0.7757 0.7757 0.5765
0.5765 0.6676 0.6676 0.7202 0.7202 0.4267 0.5669 0.3144 0.1104 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38058.35085735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45387494
PAW double counting = 35076.73814842 -34407.35813204
entropy T*S EENTRO = -0.01558957
eigenvalues EBANDS = -2619.42464481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47299072 eV
energy without entropy = -442.45740116 energy(sigma->0) = -442.46779420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5553921E-03 (-0.1812410E-04)
number of electron 325.9999732 magnetization
augmentation part 9.2278487 magnetization
Broyden mixing:
rms(total) = 0.25379E-01 rms(broyden)= 0.25373E-01
rms(prec ) = 0.27703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
7.0139 3.7558 2.3219 2.8969 2.5224 2.5224 1.6790 1.6790 0.7370 1.6508
1.0555 1.0555 1.0579 1.0579 0.8838 0.8838 0.9292 0.7853 0.7609 0.7609
0.7167 0.7167 0.5764 0.5764 0.6119 0.6119 0.4267 0.5466 0.3144 0.1104
0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38058.17721054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43958972
PAW double counting = 35059.48839835 -34390.10355360
entropy T*S EENTRO = -0.01820435
eigenvalues EBANDS = -2619.58677537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47354612 eV
energy without entropy = -442.45534176 energy(sigma->0) = -442.46747800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1623359E-03 (-0.2351595E-05)
number of electron 325.9999732 magnetization
augmentation part 9.2284086 magnetization
Broyden mixing:
rms(total) = 0.25330E-01 rms(broyden)= 0.25330E-01
rms(prec ) = 0.27645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
7.7653 4.1215 2.3224 2.8047 2.5399 2.5399 1.7041 1.7041 1.9043 0.7370
1.1675 1.1675 1.0398 1.0398 0.8962 0.8962 0.8672 0.8672 0.7984 0.7636
0.7636 0.7170 0.7170 0.5764 0.5764 0.6202 0.6202 0.4267 0.5564 0.3144
0.1104 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38058.09382451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43647231
PAW double counting = 35054.98471148 -34385.59930286
entropy T*S EENTRO = -0.01837577
eigenvalues EBANDS = -2619.66759879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47370845 eV
energy without entropy = -442.45533268 energy(sigma->0) = -442.46758319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.2062240E-03 (-0.4049952E-05)
number of electron 325.9999732 magnetization
augmentation part 9.2292295 magnetization
Broyden mixing:
rms(total) = 0.27212E-01 rms(broyden)= 0.27211E-01
rms(prec ) = 0.29731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
8.3550 4.0768 2.3226 2.8850 2.5515 2.5515 1.7123 1.7123 1.8776 0.7370
1.1449 1.1449 1.0184 1.0184 1.1410 0.9131 0.9131 0.8378 0.8378 0.6917
0.6917 0.5764 0.5764 0.7145 0.7145 0.4267 0.6411 0.6411 0.6412 0.5583
0.3144 0.1104 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38057.85528709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43403020
PAW double counting = 35052.29977839 -34382.91334178
entropy T*S EENTRO = -0.01641581
eigenvalues EBANDS = -2619.90647582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47350223 eV
energy without entropy = -442.45708642 energy(sigma->0) = -442.46803029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.2202326E-03 (-0.2520847E-05)
number of electron 325.9999732 magnetization
augmentation part 9.2295142 magnetization
Broyden mixing:
rms(total) = 0.28580E-01 rms(broyden)= 0.28579E-01
rms(prec ) = 0.31242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
8.3876 4.1196 2.3226 2.8854 2.5515 2.5515 1.7133 1.7133 1.8496 0.7370
1.1391 1.1391 1.0211 1.0211 1.1507 0.9136 0.9136 0.8365 0.8365 0.6901
0.6901 0.5764 0.5764 0.7146 0.7146 0.6401 0.6401 0.4267 0.6364 0.5590
0.3144 0.1104 0.1104 0.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38057.76017446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43480424
PAW double counting = 35053.33080876 -34383.94452321
entropy T*S EENTRO = -0.01500557
eigenvalues EBANDS = -2620.00340143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47328200 eV
energy without entropy = -442.45827642 energy(sigma->0) = -442.46828014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.6469983E-04 (-0.1887222E-06)
number of electron 325.9999732 magnetization
augmentation part 9.2294660 magnetization
Broyden mixing:
rms(total) = 0.28623E-01 rms(broyden)= 0.28623E-01
rms(prec ) = 0.31292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
8.3843 4.0859 2.3226 2.8711 2.5711 2.5711 1.7130 1.7130 1.8512 0.7370
1.1391 1.1391 1.1510 1.0216 1.0216 0.9140 0.9140 0.8366 0.8366 0.6898
0.6898 0.5764 0.5764 0.7152 0.7152 0.6368 0.6368 0.6368 0.4267 0.5596
0.3144 0.1104 0.1104 0.0493 0.0912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38057.75399824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43475270
PAW double counting = 35053.20019893 -34383.81388961
entropy T*S EENTRO = -0.01495747
eigenvalues EBANDS = -2620.00953329
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47321730 eV
energy without entropy = -442.45825983 energy(sigma->0) = -442.46823147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1388313E-04 (-0.2704518E-07)
number of electron 325.9999732 magnetization
augmentation part 9.2294869 magnetization
Broyden mixing:
rms(total) = 0.28610E-01 rms(broyden)= 0.28610E-01
rms(prec ) = 0.31278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
8.3212 4.0618 2.3226 3.0643 2.4910 2.4910 1.7111 1.7111 1.9351 0.7370
1.1544 1.1544 1.0033 1.0033 1.1114 0.3797 0.9123 0.9123 0.8355 0.8355
0.6904 0.6904 0.5764 0.5764 0.7115 0.7115 0.6641 0.6641 0.4267 0.5906
0.5602 0.1104 0.1104 0.3144 0.2834 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38057.74912741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43452491
PAW double counting = 35052.92083540 -34383.53442374
entropy T*S EENTRO = -0.01496792
eigenvalues EBANDS = -2620.01425434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47320341 eV
energy without entropy = -442.45823549 energy(sigma->0) = -442.46821410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.4489193E-05 (-0.5632397E-07)
number of electron 325.9999732 magnetization
augmentation part 9.2294869 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23392.60233547
-Hartree energ DENC = -38057.77357442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43543490
PAW double counting = 35053.82103360 -34384.43505742
entropy T*S EENTRO = -0.01499771
eigenvalues EBANDS = -2619.99024755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.47319892 eV
energy without entropy = -442.45820121 energy(sigma->0) = -442.46819969
--------------------------------------------------------------------------------------------------------
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 -89.7268 2 -89.7677 3 -89.7229 4 -89.7453 5 -89.9223
6 -89.8924 7 -89.6189 8 -90.0649 9 -89.6245 10 -90.0572
11 -91.1825 12 -89.6982 13 -89.7601 14 -89.7230 15 -89.8336
16 -89.8963 17 -90.0194 18 -89.7372 19 -90.0524 20 -89.7709
21 -90.0667 22 -89.7247 23 -89.7795 24 -89.7272 25 -89.7353
26 -90.0659 27 -89.9884 28 -89.6191 29 -90.0685 30 -89.6576
31 -90.0621 32 -89.7020 33 -89.7614 34 -89.7085 35 -89.8040
36 -89.9059 37 -90.1121 38 -89.7725 39 -90.0525 40 -89.7910
41 -90.0645 42 -90.9778 43 -77.1311 44 -76.7853 45 -76.8514
46 -76.8508 47 -76.7069 48 -76.7802 49 -76.8517 50 -76.8557
51 -76.5856 52 -76.8803 53 -76.8451 54 -76.8522 55 -76.7052
56 -76.8916 57 -76.8528 58 -76.8470 59 -39.9769 60 -40.1574
61 -40.1865 62 -39.8770 63 -43.1947 64 -40.1834 65 -40.1593
66 -40.4173 67 -40.0221 68 -40.1671 69 -40.1844 70 -39.8503
71 -40.1850 72 -40.1527 73 -36.4744 74 -70.2236 75 -80.9304
76 -81.1721 77 -80.9123 78 -80.4173 79 -76.8672 80 -80.3077
E-fermi : -0.6893 XC(G=0): -5.5335 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
19.179 26.763 0.002 0.001 0.000 0.003 0.002 0.000
26.763 37.350 0.002 0.001 0.000 0.004 0.003 0.000
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0.000 0.000 -0.000 -0.000 8.006 -0.000 -0.000 14.940
total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 29343.99751-34900.80565 28949.34487 195.41088 -115.82361 52.38287
Hartree 33786.00439-28564.74129 32826.56157 115.04704 -47.95167 35.19069
E(xc) -1328.85770 -1330.21264 -1328.16575 0.37056 -0.10835 -0.22653
Local -67399.96928 59204.83245-65989.30497 -310.73069 144.34736 -92.08490
n-local 889.29566 910.12920 910.90417 -0.05266 -2.01344 3.30790
augment -21.97658 -20.68024 -24.94193 -0.04272 1.63015 1.22957
Kinetic 4586.85350 4539.16619 4503.81973 -2.16529 14.82443 2.95044
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.0958361 -17.7553344 -7.2256509 -2.1628778 -5.0951316 2.7500411
in kB -0.0730039 -13.5252537 -5.5041916 -1.6475877 -3.8812532 2.0948636
external PRESSURE = -6.3674830 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50536 7.78947 0.67919 0.003518 0.001985 0.039280
6.50978 9.75714 4.81567 0.001625 0.012651 0.005722
0.75718 7.78439 2.08786 0.003207 -0.001287 -0.031191
0.75982 9.70943 3.44395 -0.008160 0.012299 -0.007613
6.57516 13.73540 4.74896 0.042254 -0.491958 -0.504749
0.79017 13.61323 3.31422 -0.025027 -0.100179 0.195811
6.49514 11.61851 0.71750 0.010203 0.044819 0.006393
6.47754 5.81673 4.79184 0.000143 -0.002873 -0.030782
0.75990 11.61139 2.08392 0.012590 0.004358 -0.013364
0.72903 5.79813 3.40127 0.000599 -0.007268 0.029172
2.67577 16.60598 5.62164 -2.776525 -0.334971 2.482140
6.50863 7.80047 6.12059 -0.002024 -0.001025 0.034050
6.50866 9.73010 10.17527 -0.014065 0.010720 0.002761
0.75921 7.82347 7.52420 0.003923 0.002094 -0.042295
0.76716 9.80996 8.80842 0.005109 0.007393 0.014473
6.52791 13.60863 10.29856 0.008172 -0.103804 -0.316180
0.78300 13.73459 8.89537 -0.138796 -0.526685 0.541175
6.52089 11.75847 6.08085 -0.003851 -0.029318 0.011636
6.47740 5.79760 10.21523 0.003674 -0.009640 -0.023400
0.77014 11.79413 7.49103 -0.013573 0.035255 -0.028709
0.73107 5.82476 8.83207 0.001867 -0.009153 0.024191
2.67368 7.78970 0.68045 0.004763 0.005124 0.042831
2.67977 9.74246 4.80894 0.001624 0.021861 -0.020792
4.59015 7.79280 2.08730 0.001527 0.013341 -0.041046
4.59748 9.72011 3.44380 -0.002127 0.017935 0.009754
2.69217 13.66658 4.71739 0.050550 -0.995640 -0.909341
4.64235 13.70736 3.37822 0.073338 -0.425385 0.141944
2.70109 11.61328 0.73575 -0.017963 0.033259 0.008259
2.64423 5.80917 4.79093 0.004404 -0.006789 -0.041550
4.60779 11.66444 2.14416 -0.023451 -0.018178 0.018257
4.56111 5.80583 3.40197 0.003063 -0.008640 0.037153
2.67128 7.79084 6.11896 0.004339 0.012863 0.047769
2.68590 9.73227 10.18049 0.002653 0.011401 0.002735
4.58924 7.80827 7.51489 0.006070 -0.003253 -0.036004
4.59685 9.78422 8.80109 -0.007550 0.007799 0.020284
2.69750 13.59930 10.32207 -0.078714 -0.072470 -0.344216
4.59445 13.69441 8.89151 0.023133 -0.429000 0.497625
2.68673 11.72931 6.08609 0.027367 -0.015753 0.044569
2.64645 5.79804 10.21680 0.005299 -0.012470 -0.024146
4.60437 11.76519 7.48988 -0.002758 0.028180 -0.021853
4.56153 5.81678 8.83038 0.002557 -0.010905 0.022098
4.57061 16.74446 8.02891 1.760363 -0.900522 1.387055
2.55036 14.94867 5.70961 1.084235 1.714649 0.120184
0.86293 14.93271 2.27501 0.032014 0.098987 -0.014209
2.56148 4.50632 5.85991 0.000466 0.009221 0.003188
0.64411 4.48824 2.34080 -0.002662 0.003776 -0.004277
2.77765 14.92438 0.50340 0.047177 0.127719 0.130765
0.83435 15.21416 8.30556 3.574109 -7.122158 6.351141
2.56141 4.49261 0.44502 -0.003409 0.004458 0.002289
0.64718 4.54103 7.74059 -0.002415 0.010632 -0.005556
6.61367 15.01160 5.76433 -0.245808 0.355277 0.379142
4.72638 14.94850 2.25843 -0.056600 0.289808 0.097094
6.39176 4.51691 5.86435 -0.000297 0.005845 0.001503
4.47851 4.49720 2.33970 -0.002101 0.009255 -0.001963
6.60576 14.93921 0.47518 -0.030020 0.115375 0.146776
4.55278 15.09589 8.05024 -0.232600 0.792904 -0.396818
6.39360 4.49241 0.44377 -0.003199 0.007287 0.001342
4.47685 4.52911 7.74385 -0.001864 0.003098 -0.004730
0.09699 15.04285 1.62565 -0.019674 -0.016558 -0.018604
7.15190 4.43401 6.51675 0.001733 -0.001857 -0.000859
1.40246 4.39881 1.68885 0.003196 -0.001845 -0.000429
2.01238 15.03982 1.15743 0.000468 -0.023943 -0.041720
0.57982 15.83100 7.79336 -3.334852 7.536167 -6.493491
7.15156 4.40295 1.09651 0.002981 -0.003291 -0.001659
1.40904 4.44781 7.09132 0.001593 -0.003945 0.000931
7.27058 15.73407 5.74969 0.186996 0.177648 -0.114321
3.94218 15.06288 1.63226 -0.058392 -0.030176 -0.073446
3.32020 4.42238 6.51336 0.005960 -0.002921 -0.000025
5.23672 4.40698 1.68749 0.002492 -0.001601 -0.000171
5.84542 15.04056 1.14247 0.076262 -0.011105 -0.093381
3.32019 4.40405 1.09680 0.000119 -0.000769 -0.000505
5.23783 4.44185 7.09266 0.003174 -0.005220 -0.000056
3.43155 18.80807 6.98164 -0.782604 3.328475 0.942054
3.53375 17.38386 6.86725 -0.487695 0.765264 0.597252
6.10198 17.16226 7.82130 -0.294414 0.083520 -0.168609
2.44183 17.26365 4.26704 -0.585007 0.110087 -3.231324
4.19957 17.23399 9.50061 -0.224037 0.058915 -0.213280
1.09642 16.85820 6.16420 0.243664 -0.075557 0.077387
3.30845 20.06517 7.19879 0.445946 -3.954433 -0.640731
4.24683 17.98556 5.38200 1.701717 -0.119156 -0.560791
-----------------------------------------------------------------------------------
total drift: 0.086407 -0.029673 0.065389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.4731989230 eV
energy without entropy= -442.4582012149 energy(sigma->0) = -442.46819969
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.931 0.175 1.809
6 0.709 0.929 0.152 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.625 0.942 0.486 2.053
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.919 0.060 1.702
16 0.713 0.917 0.152 1.782
17 0.699 0.918 0.196 1.813
18 0.726 0.920 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.916 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.707 0.935 0.176 1.818
27 0.709 0.921 0.153 1.783
28 0.725 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.726 0.930 0.058 1.714
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.920 0.153 1.784
37 0.705 0.912 0.170 1.787
38 0.725 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.055 1.698
41 0.706 0.916 0.149 1.770
42 0.629 0.959 0.486 2.075
43 1.245 2.956 0.006 4.208
44 1.246 2.939 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.939 0.009 4.194
48 1.230 3.084 0.010 4.324
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.241 2.961 0.010 4.211
52 1.246 2.944 0.009 4.199
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 4.192
56 1.236 2.972 0.005 4.213
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 0.195 0.011 0.001 0.208
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 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 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.095 0.003 0.000 0.098
74 1.015 2.071 0.011 3.097
75 1.474 3.749 0.006 5.228
76 1.477 3.778 0.008 5.263
77 1.475 3.745 0.006 5.226
78 1.470 3.752 0.004 5.226
79 1.477 3.678 0.002 5.157
80 1.501 3.608 0.004 5.113
--------------------------------------------------
tot 61.84 110.53 5.08 177.44
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 907.065
User time (sec): 904.770
System time (sec): 2.296
Elapsed time (sec): 907.176
Maximum memory used (kb): 1628300.
Average memory used (kb): N/A
Minor page faults: 214872
Major page faults: 0
Voluntary context switches: 9573