iterations/neb0_image09_iter3_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 08:27:28
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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.861 0.543 0.440- 51 1.63 6 2.38 27 2.38 18 2.38
6 0.103 0.538 0.304- 44 1.68 9 2.34 26 2.37 5 2.38
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.348 0.655 0.519- 76 1.59 80 1.66 43 1.70 74 1.71 78 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.40 37 2.41
17 0.105 0.543 0.820- 48 1.59 16 2.40 20 2.40 36 2.41
18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.102 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.062- 33 2.36 24 2.38 39 2.38 3 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.349 0.540 0.436- 43 1.63 38 2.37 6 2.37 27 2.38
27 0.606 0.544 0.314- 52 1.67 26 2.38 5 2.38 30 2.40
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.40
31 0.596 0.230 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 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.601 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.40 17 2.41
37 0.601 0.542 0.818- 56 1.62 40 2.39 36 2.40 16 2.41
38 0.351 0.463 0.560- 23 2.36 26 2.37 20 2.38 40 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.592 0.663 0.741- 75 1.60 77 1.60 56 1.66 74 1.68
43 0.316 0.589 0.532- 26 1.63 11 1.70
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.779- 63 0.97 17 1.59
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.541- 66 0.99 5 1.63
52 0.618 0.591 0.208- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.148- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.02
63 0.109 0.627 0.708- 48 0.97
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.955 0.622 0.537- 51 0.99
67 0.516 0.596 0.150- 52 1.01
68 0.434 0.175 0.600- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.751 0.646- 79 1.03
74 0.455 0.688 0.634- 42 1.68 11 1.71
75 0.789 0.681 0.722- 42 1.60
76 0.276 0.683 0.397- 11 1.59
77 0.540 0.680 0.878- 42 1.60
78 0.141 0.663 0.588- 11 1.76
79 0.437 0.792 0.663- 73 1.03
80 0.542 0.658 0.453- 11 1.66
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)
0.849604100 0.308112210 0.062212390
0.850340470 0.385400460 0.444192160
0.099537800 0.307772950 0.192304020
0.099829390 0.383665050 0.317595190
0.860674280 0.543318460 0.440230530
0.102977460 0.537768240 0.304197710
0.846648030 0.459290330 0.066807470
0.846007040 0.230182820 0.442273810
0.099257330 0.458693200 0.191825480
0.095727060 0.229379900 0.313584240
0.347689120 0.654996800 0.518835710
0.850404140 0.308416400 0.565136400
0.849489690 0.384903070 0.938906900
0.099926500 0.309834400 0.694995340
0.100852200 0.388577050 0.813238330
0.853052320 0.537798000 0.950882620
0.104631450 0.543375160 0.820098180
0.851680980 0.464525450 0.559993620
0.845978590 0.229416620 0.942476340
0.101550620 0.466733500 0.690213590
0.096197550 0.230678500 0.814911670
0.349737380 0.308155710 0.062389460
0.350454310 0.384630240 0.443386250
0.599775440 0.308396440 0.192375580
0.600839010 0.384423500 0.317802230
0.348837640 0.540056970 0.436471580
0.606155580 0.543761270 0.314391810
0.354807600 0.459013020 0.069276880
0.345510510 0.229762390 0.442156570
0.602396990 0.462172190 0.201104210
0.595795100 0.229970030 0.313878030
0.349079660 0.307889500 0.564852290
0.351761260 0.385062110 0.939588150
0.599579920 0.308871530 0.693529590
0.600509450 0.387028200 0.811809590
0.354716500 0.537259930 0.953841960
0.601034260 0.541830990 0.818168450
0.351479580 0.463076720 0.560347240
0.346190180 0.229461400 0.942677010
0.601604920 0.465152080 0.690261220
0.596011480 0.230170260 0.814596480
0.591769020 0.662951290 0.740856140
0.316281400 0.588731300 0.531649990
0.113192720 0.589681930 0.208186280
0.334879900 0.178122550 0.540171860
0.084601940 0.177609770 0.215950580
0.363682810 0.589705110 0.046750150
0.109431640 0.603821530 0.779478520
0.334956100 0.177966930 0.041034430
0.085147900 0.180167930 0.713811060
0.875281130 0.590938390 0.541106430
0.618417090 0.591250180 0.207570850
0.834594100 0.178689650 0.540686430
0.585077680 0.178302920 0.215912770
0.862023750 0.590354270 0.043565900
0.595716740 0.597248990 0.742837260
0.834923590 0.177929680 0.040853430
0.584803330 0.179389500 0.714264260
0.013193550 0.594486630 0.148444010
0.933736370 0.175411840 0.600886370
0.183558370 0.174061710 0.155810570
0.263509320 0.594258010 0.107152030
0.109266010 0.626879110 0.708169590
0.933883960 0.174279520 0.100986910
0.184620900 0.176284140 0.654021170
0.954529780 0.621541780 0.537392830
0.515603500 0.595931520 0.150285430
0.433797060 0.174780660 0.600490700
0.684070890 0.174649070 0.155822200
0.763269070 0.594375270 0.105802470
0.433960360 0.174443570 0.101163790
0.684099170 0.175851150 0.654216750
0.441550760 0.751466440 0.646236300
0.455262280 0.687503800 0.634480450
0.789461490 0.680983800 0.722062620
0.275515600 0.682538160 0.397330710
0.539659260 0.680168700 0.877817970
0.141182280 0.662775380 0.587555310
0.436886630 0.791593300 0.662618930
0.542312340 0.658325800 0.453001620
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)
0.84960410 0.30811221 0.06221239
0.85034047 0.38540046 0.44419216
0.09953780 0.30777295 0.19230402
0.09982939 0.38366505 0.31759519
0.86067428 0.54331846 0.44023053
0.10297746 0.53776824 0.30419771
0.84664803 0.45929033 0.06680747
0.84600704 0.23018282 0.44227381
0.09925733 0.45869320 0.19182548
0.09572706 0.22937990 0.31358424
0.34768912 0.65499680 0.51883571
0.85040414 0.30841640 0.56513640
0.84948969 0.38490307 0.93890690
0.09992650 0.30983440 0.69499534
0.10085220 0.38857705 0.81323833
0.85305232 0.53779800 0.95088262
0.10463145 0.54337516 0.82009818
0.85168098 0.46452545 0.55999362
0.84597859 0.22941662 0.94247634
0.10155062 0.46673350 0.69021359
0.09619755 0.23067850 0.81491167
0.34973738 0.30815571 0.06238946
0.35045431 0.38463024 0.44338625
0.59977544 0.30839644 0.19237558
0.60083901 0.38442350 0.31780223
0.34883764 0.54005697 0.43647158
0.60615558 0.54376127 0.31439181
0.35480760 0.45901302 0.06927688
0.34551051 0.22976239 0.44215657
0.60239699 0.46217219 0.20110421
0.59579510 0.22997003 0.31387803
0.34907966 0.30788950 0.56485229
0.35176126 0.38506211 0.93958815
0.59957992 0.30887153 0.69352959
0.60050945 0.38702820 0.81180959
0.35471650 0.53725993 0.95384196
0.60103426 0.54183099 0.81816845
0.35147958 0.46307672 0.56034724
0.34619018 0.22946140 0.94267701
0.60160492 0.46515208 0.69026122
0.59601148 0.23017026 0.81459648
0.59176902 0.66295129 0.74085614
0.31628140 0.58873130 0.53164999
0.11319272 0.58968193 0.20818628
0.33487990 0.17812255 0.54017186
0.08460194 0.17760977 0.21595058
0.36368281 0.58970511 0.04675015
0.10943164 0.60382153 0.77947852
0.33495610 0.17796693 0.04103443
0.08514790 0.18016793 0.71381106
0.87528113 0.59093839 0.54110643
0.61841709 0.59125018 0.20757085
0.83459410 0.17868965 0.54068643
0.58507768 0.17830292 0.21591277
0.86202375 0.59035427 0.04356590
0.59571674 0.59724899 0.74283726
0.83492359 0.17792968 0.04085343
0.58480333 0.17938950 0.71426426
0.01319355 0.59448663 0.14844401
0.93373637 0.17541184 0.60088637
0.18355837 0.17406171 0.15581057
0.26350932 0.59425801 0.10715203
0.10926601 0.62687911 0.70816959
0.93388396 0.17427952 0.10098691
0.18462090 0.17628414 0.65402117
0.95452978 0.62154178 0.53739283
0.51560350 0.59593152 0.15028543
0.43379706 0.17478066 0.60049070
0.68407089 0.17464907 0.15582220
0.76326907 0.59437527 0.10580247
0.43396036 0.17444357 0.10116379
0.68409917 0.17585115 0.65421675
0.44155076 0.75146644 0.64623630
0.45526228 0.68750380 0.63448045
0.78946149 0.68098380 0.72206262
0.27551560 0.68253816 0.39733071
0.53965926 0.68016870 0.87781797
0.14118228 0.66277538 0.58755531
0.43688663 0.79159330 0.66261893
0.54231234 0.65832580 0.45300162
position of ions in cartesian coordinates (Angst):
6.51060118 7.80331145 0.67421185
6.51624406 9.76072913 4.81382593
0.76276812 7.79471929 2.08404866
0.76500260 9.71677779 3.44186165
6.59543308 13.76019198 4.77089271
0.78912657 13.61962600 3.29666967
6.48794852 11.63207876 0.72400992
6.48303655 5.82965614 4.79303627
0.76061885 11.61695572 2.07886260
0.73356603 5.80932122 3.39839394
2.66437650 16.58857996 5.62275749
6.51673197 7.81101543 6.12453010
6.50972444 9.74813213 10.17517819
0.76574676 7.84692798 7.53184520
0.77284049 9.84118008 8.81327522
6.53702523 13.62037971 10.30496218
0.80180126 13.76162798 8.88761720
6.52651652 11.76466445 6.06879646
6.48281853 5.81025120 10.21386114
0.77819256 11.82058597 7.48002413
0.73717145 5.84220983 8.83140964
2.68007252 7.80441314 0.67613080
2.68556642 9.74122238 4.80509207
4.59613917 7.81050992 2.08482418
4.60428942 9.73598645 3.44410540
2.67317772 13.67759083 4.73015600
4.64503083 13.77140668 3.40714579
2.71892612 11.62505555 0.75077156
2.64768159 5.81900824 4.79176571
4.61622837 11.70506532 2.17941861
4.56563743 5.82426697 3.40157782
2.67503234 7.79767105 6.12145113
2.69558171 9.75216001 10.18256107
4.59464088 7.82254214 7.51596048
4.60176397 9.80195360 8.79779160
2.71822801 13.60675244 10.33703332
4.60578564 13.72252002 8.86670422
2.69342317 11.72797363 6.07262873
2.65288997 5.81138531 10.21603585
4.61015866 11.78053461 7.48054031
4.56729557 5.82933804 8.82799385
4.53478518 16.79003696 8.02885061
2.42369600 14.91032665 5.76162917
0.86740713 14.93440250 2.25616884
2.56621816 4.51116733 5.85398289
0.64831313 4.49818056 2.34031258
2.78693774 14.93498956 0.50664353
0.83858560 15.29250483 8.44741139
2.56680209 4.50722606 0.44470079
0.65249687 4.56296903 7.73575605
6.70736683 14.96622385 5.86411107
4.73899200 14.97412031 2.24949927
6.39557805 4.52552981 5.85955942
4.48350877 4.51573541 2.33990283
6.60577420 14.95143031 0.47213499
4.56503695 15.12604737 8.05032052
6.39810296 4.50628266 0.44273924
4.48140640 4.54325435 7.74066749
0.10110349 15.05608729 1.60872633
7.15531518 4.44251534 6.51196182
1.40662615 4.40832168 1.68855966
2.01929827 15.05029721 1.16123441
0.83731636 15.87646572 7.67461797
7.15644617 4.41383798 1.09442140
1.41476842 4.46460739 7.08779746
7.31465716 15.74129143 5.82386582
3.95112118 15.09268086 1.62868228
3.32423025 4.42652995 6.50767384
5.24210364 4.42319728 1.68868570
5.84900721 15.05326696 1.14660888
3.32548163 4.41799274 1.09633829
5.24232035 4.45364140 7.08991702
3.38364763 19.03178935 7.00343080
3.48872038 17.41185874 6.87602960
6.04972234 17.24673192 7.82518035
2.11130359 17.28609795 4.30597621
4.13546288 17.22608853 9.51314157
1.08189393 16.78558183 6.36748966
3.34790593 20.04805023 7.18097363
4.15579369 16.67289088 4.90929634
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2361
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2101426E+04 (-0.1161388E+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 = 24289.20967067
-Hartree energ DENC = -38458.20317445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57640725
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01082929
eigenvalues EBANDS = -540.25476987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.42631577 eV
energy without entropy = 2101.41548648 energy(sigma->0) = 2101.42270601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2242970E+04 (-0.2153215E+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 = 24289.20967067
-Hartree energ DENC = -38458.20317445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57640725
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01775422
eigenvalues EBANDS = -2783.23192861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.54391804 eV
energy without entropy = -141.56167226 energy(sigma->0) = -141.54983611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3246831E+03 (-0.3213311E+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 = 24289.20967067
-Hartree energ DENC = -38458.20317445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57640725
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01483751
eigenvalues EBANDS = -3107.88239999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.22698115 eV
energy without entropy = -466.21214364 energy(sigma->0) = -466.22203531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1270027E+02 (-0.1265098E+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 = 24289.20967067
-Hartree energ DENC = -38458.20317445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57640725
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01527836
eigenvalues EBANDS = -3120.58222677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.92724878 eV
energy without entropy = -478.91197042 energy(sigma->0) = -478.92215599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4617550E+00 (-0.4614890E+00)
number of electron 325.9999960 magnetization
augmentation part 12.2228114 magnetization
Broyden mixing:
rms(total) = 0.42984E+01 rms(broyden)= 0.42952E+01
rms(prec ) = 0.44816E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38458.20317445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57640725
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01528172
eigenvalues EBANDS = -3121.04397841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.38900377 eV
energy without entropy = -479.37372206 energy(sigma->0) = -479.38390987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3232794E+02 (-0.1433941E+02)
number of electron 325.9999979 magnetization
augmentation part 9.4603310 magnetization
Broyden mixing:
rms(total) = 0.27174E+01 rms(broyden)= 0.27155E+01
rms(prec ) = 0.27762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9129
0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38863.74638336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86814761
PAW double counting = 19966.36963111 -19297.45331532
entropy T*S EENTRO = 0.00746083
eigenvalues EBANDS = -2703.19815427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.06106853 eV
energy without entropy = -447.06852936 energy(sigma->0) = -447.06355547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1386695E+01 (-0.6702967E+01)
number of electron 325.9999984 magnetization
augmentation part 9.1343743 magnetization
Broyden mixing:
rms(total) = 0.13618E+01 rms(broyden)= 0.13600E+01
rms(prec ) = 0.14290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0046
1.2185 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38917.12061146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.91922003
PAW double counting = 27043.93803172 -26375.07291670
entropy T*S EENTRO = -0.00942447
eigenvalues EBANDS = -2655.19360750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.44776351 eV
energy without entropy = -448.43833904 energy(sigma->0) = -448.44462202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) : 0.2201505E+01 (-0.7789420E+00)
number of electron 325.9999982 magnetization
augmentation part 9.0261172 magnetization
Broyden mixing:
rms(total) = 0.98882E+00 rms(broyden)= 0.98629E+00
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0246
1.3384 1.2346 0.5007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38927.17224700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.59403832
PAW double counting = 31113.66841018 -30444.42942222
entropy T*S EENTRO = 0.01721349
eigenvalues EBANDS = -2646.01579625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24625860 eV
energy without entropy = -446.26347209 energy(sigma->0) = -446.25199643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3638436E+00 (-0.2121779E+01)
number of electron 325.9999982 magnetization
augmentation part 9.4316345 magnetization
Broyden mixing:
rms(total) = 0.55000E+00 rms(broyden)= 0.54578E+00
rms(prec ) = 0.63357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
2.2375 0.9709 0.9709 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38942.37915106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.85999326
PAW double counting = 33189.50158224 -32520.05992360
entropy T*S EENTRO = -0.00828927
eigenvalues EBANDS = -2632.61585865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.61010221 eV
energy without entropy = -446.60181294 energy(sigma->0) = -446.60733912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.9946055E+00 (-0.8765507E-01)
number of electron 325.9999981 magnetization
augmentation part 9.2296717 magnetization
Broyden mixing:
rms(total) = 0.24412E+00 rms(broyden)= 0.24144E+00
rms(prec ) = 0.26639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
2.3005 1.0626 1.0626 0.8757 0.3931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38972.70888423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94470690
PAW double counting = 35318.39973290 -34649.22041417
entropy T*S EENTRO = -0.05175710
eigenvalues EBANDS = -2604.07042591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61549673 eV
energy without entropy = -445.56373963 energy(sigma->0) = -445.59824436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2845282E-01 (-0.1073271E+00)
number of electron 325.9999983 magnetization
augmentation part 9.2959930 magnetization
Broyden mixing:
rms(total) = 0.22898E+00 rms(broyden)= 0.22744E+00
rms(prec ) = 0.26898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
2.2426 1.5689 0.9529 0.9529 0.5298 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38976.40430848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37510959
PAW double counting = 35383.68392955 -34714.46657199
entropy T*S EENTRO = -0.05296890
eigenvalues EBANDS = -2600.87068419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64394955 eV
energy without entropy = -445.59098065 energy(sigma->0) = -445.62629325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1248559E-01 (-0.1072933E+00)
number of electron 325.9999981 magnetization
augmentation part 9.1461724 magnetization
Broyden mixing:
rms(total) = 0.29131E+00 rms(broyden)= 0.28926E+00
rms(prec ) = 0.32852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
2.2886 2.2886 0.9345 0.9345 0.9321 0.5039 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38974.86013973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.48159589
PAW double counting = 35278.21126261 -34608.94088279
entropy T*S EENTRO = -0.04542676
eigenvalues EBANDS = -2602.59438924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65643514 eV
energy without entropy = -445.61100838 energy(sigma->0) = -445.64129289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.3833316E-01 (-0.1610865E+00)
number of electron 325.9999983 magnetization
augmentation part 9.3403390 magnetization
Broyden mixing:
rms(total) = 0.36504E+00 rms(broyden)= 0.36256E+00
rms(prec ) = 0.42081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.4045 2.4045 0.9356 0.9356 0.8201 0.6990 0.4345 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38973.51168396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.29977158
PAW double counting = 35008.47170446 -34339.07971228
entropy T*S EENTRO = -0.02340887
eigenvalues EBANDS = -2603.94298411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69476830 eV
energy without entropy = -445.67135944 energy(sigma->0) = -445.68696535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.9117318E-01 (-0.3670889E-01)
number of electron 325.9999982 magnetization
augmentation part 9.2493022 magnetization
Broyden mixing:
rms(total) = 0.52007E-01 rms(broyden)= 0.48814E-01
rms(prec ) = 0.58370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
2.5475 2.5475 1.0255 0.9859 0.9859 0.6564 0.6564 0.4337 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38972.52292931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38172493
PAW double counting = 34974.44212247 -34305.04959783
entropy T*S EENTRO = -0.06848189
eigenvalues EBANDS = -2604.87797835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60359512 eV
energy without entropy = -445.53511323 energy(sigma->0) = -445.58076782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.9187212E-02 (-0.4102168E-02)
number of electron 325.9999982 magnetization
augmentation part 9.2266479 magnetization
Broyden mixing:
rms(total) = 0.64253E-01 rms(broyden)= 0.63283E-01
rms(prec ) = 0.72651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.6181 2.6181 1.1963 0.9098 0.9098 0.7147 0.7147 0.5866 0.4504 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38972.19726017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40507545
PAW double counting = 34941.79860446 -34272.38933442
entropy T*S EENTRO = -0.07152395
eigenvalues EBANDS = -2605.24988858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61278233 eV
energy without entropy = -445.54125838 energy(sigma->0) = -445.58894102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3468588E-03 (-0.5574590E-03)
number of electron 325.9999982 magnetization
augmentation part 9.2368316 magnetization
Broyden mixing:
rms(total) = 0.23892E-01 rms(broyden)= 0.23871E-01
rms(prec ) = 0.27778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
2.7806 2.3471 1.5903 0.9915 0.9915 0.9169 0.6452 0.6452 0.5916 0.4302
0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38972.20046530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43520889
PAW double counting = 34911.56397571 -34242.14786794
entropy T*S EENTRO = -0.07295438
eigenvalues EBANDS = -2605.28257104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61312919 eV
energy without entropy = -445.54017481 energy(sigma->0) = -445.58881106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2280231E-02 (-0.1448111E-03)
number of electron 325.9999982 magnetization
augmentation part 9.2304124 magnetization
Broyden mixing:
rms(total) = 0.38517E-01 rms(broyden)= 0.38497E-01
rms(prec ) = 0.44621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
2.9197 2.2775 2.2775 0.9528 0.9528 0.7672 0.7672 0.7941 0.6666 0.6666
0.4414 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38972.31833026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47477485
PAW double counting = 34914.45425370 -34245.04132220
entropy T*S EENTRO = -0.07233568
eigenvalues EBANDS = -2605.20399471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61540942 eV
energy without entropy = -445.54307374 energy(sigma->0) = -445.59129753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2417072E-02 (-0.6701338E-03)
number of electron 325.9999982 magnetization
augmentation part 9.2478635 magnetization
Broyden mixing:
rms(total) = 0.28485E-01 rms(broyden)= 0.28059E-01
rms(prec ) = 0.33088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
3.1228 2.3087 2.2575 1.1341 0.8875 0.8875 0.8464 0.8464 0.7436 0.6711
0.6711 0.4412 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38972.22012809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.48275677
PAW double counting = 34903.44524849 -34234.03381969
entropy T*S EENTRO = -0.07397952
eigenvalues EBANDS = -2605.30944932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61782649 eV
energy without entropy = -445.54384697 energy(sigma->0) = -445.59316665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1470098E-02 (-0.1206907E-03)
number of electron 325.9999982 magnetization
augmentation part 9.2432835 magnetization
Broyden mixing:
rms(total) = 0.90766E-02 rms(broyden)= 0.90507E-02
rms(prec ) = 0.11067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
3.1852 2.4596 2.4596 1.1863 1.1863 0.9688 0.9688 0.7410 0.7410 0.7296
0.7296 0.6373 0.4418 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38971.74092845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47456025
PAW double counting = 34888.40965626 -34218.99680948
entropy T*S EENTRO = -0.07395003
eigenvalues EBANDS = -2605.78337002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61929659 eV
energy without entropy = -445.54534657 energy(sigma->0) = -445.59464658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2062869E-02 (-0.7087778E-04)
number of electron 325.9999982 magnetization
augmentation part 9.2426229 magnetization
Broyden mixing:
rms(total) = 0.31907E-02 rms(broyden)= 0.30996E-02
rms(prec ) = 0.39439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
4.1077 2.4729 2.1154 2.1154 0.9591 0.9591 1.0136 1.0136 0.7668 0.7668
0.6918 0.6918 0.6557 0.4415 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38971.35576339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.46922159
PAW double counting = 34892.58297196 -34223.17194282
entropy T*S EENTRO = -0.07346438
eigenvalues EBANDS = -2606.16392731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62135946 eV
energy without entropy = -445.54789509 energy(sigma->0) = -445.59687134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1324039E-02 (-0.2454352E-04)
number of electron 325.9999982 magnetization
augmentation part 9.2404282 magnetization
Broyden mixing:
rms(total) = 0.66181E-02 rms(broyden)= 0.65776E-02
rms(prec ) = 0.75574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
4.2308 2.8925 2.3376 2.3376 1.1115 1.1115 1.0359 1.0359 0.7714 0.7714
0.8009 0.7239 0.7239 0.6341 0.4416 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38971.13420517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47140128
PAW double counting = 34891.00934827 -34221.59739697
entropy T*S EENTRO = -0.07329891
eigenvalues EBANDS = -2606.39007688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62268350 eV
energy without entropy = -445.54938459 energy(sigma->0) = -445.59825053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6405420E-03 (-0.1715643E-04)
number of electron 325.9999982 magnetization
augmentation part 9.2411123 magnetization
Broyden mixing:
rms(total) = 0.16506E-02 rms(broyden)= 0.16238E-02
rms(prec ) = 0.19343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
5.2955 3.0262 2.3178 2.2027 1.0534 1.0534 1.0520 1.0520 0.8522 0.8522
0.3108 0.8040 0.8040 0.4416 0.7075 0.7075 0.6187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38971.08359125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47353170
PAW double counting = 34902.38403308 -34232.97255050
entropy T*S EENTRO = -0.07328207
eigenvalues EBANDS = -2606.44300988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62332404 eV
energy without entropy = -445.55004198 energy(sigma->0) = -445.59889669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2405110E-03 (-0.7246470E-05)
number of electron 325.9999982 magnetization
augmentation part 9.2424919 magnetization
Broyden mixing:
rms(total) = 0.45423E-02 rms(broyden)= 0.45207E-02
rms(prec ) = 0.51812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
5.8715 3.1824 2.4306 1.8019 1.4670 1.0793 1.0793 0.9627 0.9627 0.3108
0.7700 0.7700 0.4416 0.7627 0.7627 0.8636 0.8204 0.6392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38971.02083288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47206013
PAW double counting = 34902.33372348 -34232.92191939
entropy T*S EENTRO = -0.07346073
eigenvalues EBANDS = -2606.50468004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62356455 eV
energy without entropy = -445.55010383 energy(sigma->0) = -445.59907765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1306358E-03 (-0.3095146E-05)
number of electron 325.9999982 magnetization
augmentation part 9.2421012 magnetization
Broyden mixing:
rms(total) = 0.30230E-02 rms(broyden)= 0.30227E-02
rms(prec ) = 0.34508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
6.3389 3.0271 2.1740 2.1740 1.4121 1.4121 0.9790 0.9790 0.9616 0.9616
0.3108 0.7781 0.7781 0.4416 0.7442 0.7442 0.8171 0.8171 0.6399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38970.99594003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47236270
PAW double counting = 34902.71404036 -34233.30303628
entropy T*S EENTRO = -0.07355267
eigenvalues EBANDS = -2606.52911414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62369519 eV
energy without entropy = -445.55014252 energy(sigma->0) = -445.59917763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.6143566E-04 (-0.1652784E-05)
number of electron 325.9999982 magnetization
augmentation part 9.2413855 magnetization
Broyden mixing:
rms(total) = 0.54538E-03 rms(broyden)= 0.50061E-03
rms(prec ) = 0.58483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
6.8286 3.2248 2.1450 2.1450 2.1499 1.0861 1.0861 1.1521 1.1521 1.0242
1.0242 0.3108 0.7784 0.7784 0.4416 0.7538 0.7538 0.7492 0.7492 0.6359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38970.95916338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47135602
PAW double counting = 34901.23817152 -34231.82662719
entropy T*S EENTRO = -0.07352843
eigenvalues EBANDS = -2606.56551004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62375663 eV
energy without entropy = -445.55022819 energy(sigma->0) = -445.59924715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.8993404E-04 (-0.1041375E-05)
number of electron 325.9999982 magnetization
augmentation part 9.2415041 magnetization
Broyden mixing:
rms(total) = 0.32297E-03 rms(broyden)= 0.32021E-03
rms(prec ) = 0.37105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
7.2831 3.1502 2.7675 2.1300 2.1300 1.2518 1.2518 1.0289 1.0289 1.0310
1.0310 0.3108 0.4416 0.7805 0.7805 0.8159 0.8159 0.8436 0.7313 0.7313
0.6335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38970.92978974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47057820
PAW double counting = 34901.23162378 -34231.81970696
entropy T*S EENTRO = -0.07348972
eigenvalues EBANDS = -2606.59460700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62384656 eV
energy without entropy = -445.55035684 energy(sigma->0) = -445.59934999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3671799E-04 (-0.3370724E-06)
number of electron 325.9999982 magnetization
augmentation part 9.2412995 magnetization
Broyden mixing:
rms(total) = 0.58687E-03 rms(broyden)= 0.58374E-03
rms(prec ) = 0.66575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
7.5165 3.3239 2.6952 2.3861 1.8746 1.3465 1.3465 1.0593 1.0593 1.0298
1.0298 0.3108 0.9625 0.9625 0.7808 0.7808 0.4416 0.7909 0.7909 0.7349
0.7349 0.6343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38970.92927921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47160069
PAW double counting = 34901.21229159 -34231.80066920
entropy T*S EENTRO = -0.07347061
eigenvalues EBANDS = -2606.59590140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62388328 eV
energy without entropy = -445.55041267 energy(sigma->0) = -445.59939308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1444588E-04 (-0.1343786E-06)
number of electron 325.9999982 magnetization
augmentation part 9.2413921 magnetization
Broyden mixing:
rms(total) = 0.16268E-03 rms(broyden)= 0.16040E-03
rms(prec ) = 0.18123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
7.5590 3.4364 2.8751 2.5112 1.8028 1.8028 1.3231 1.3231 1.0810 1.0810
1.0137 1.0137 0.3108 0.4416 0.7802 0.7802 0.9188 0.8158 0.8158 0.8723
0.6334 0.7393 0.7393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38970.92652676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47161489
PAW double counting = 34901.20388900 -34231.79238956
entropy T*S EENTRO = -0.07347800
eigenvalues EBANDS = -2606.59855216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62389772 eV
energy without entropy = -445.55041973 energy(sigma->0) = -445.59940506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1634973E-04 (-0.2204022E-06)
number of electron 325.9999982 magnetization
augmentation part 9.2414664 magnetization
Broyden mixing:
rms(total) = 0.25865E-03 rms(broyden)= 0.25786E-03
rms(prec ) = 0.27900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
7.6736 3.8565 2.8600 2.5773 1.8571 1.8571 1.3151 1.3151 1.0805 1.0805
0.3108 1.0007 1.0007 0.4416 0.7815 0.7815 0.9487 0.9487 0.8539 0.8539
0.8193 0.7326 0.7326 0.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38970.91021437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47120370
PAW double counting = 34900.75554408 -34231.34393562
entropy T*S EENTRO = -0.07348892
eigenvalues EBANDS = -2606.61456781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62391407 eV
energy without entropy = -445.55042516 energy(sigma->0) = -445.59941777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4301597E-05 (-0.5180105E-07)
number of electron 325.9999982 magnetization
augmentation part 9.2414664 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24289.20967067
-Hartree energ DENC = -38970.90810536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47135976
PAW double counting = 34900.80270722 -34231.39110984
entropy T*S EENTRO = -0.07348636
eigenvalues EBANDS = -2606.61682866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62391838 eV
energy without entropy = -445.55043201 energy(sigma->0) = -445.59942292
--------------------------------------------------------------------------------------------------------
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 -89.9180 2 -89.9213 3 -89.9119 4 -89.9064 5 -90.0304
6 -90.0294 7 -89.7975 8 -90.2648 9 -89.7814 10 -90.2567
11 -89.7260 12 -89.8864 13 -89.9296 14 -89.9212 15 -90.0159
16 -90.2303 17 -90.2180 18 -89.8997 19 -90.2474 20 -89.9612
21 -90.2637 22 -89.9184 23 -89.9201 24 -89.9187 25 -89.8916
26 -89.9986 27 -90.1629 28 -89.7997 29 -90.2643 30 -89.8318
31 -90.2622 32 -89.8836 33 -89.9379 34 -89.8983 35 -89.9699
36 -90.2164 37 -90.3355 38 -89.8991 39 -90.2483 40 -89.9658
41 -90.2596 42 -90.1041 43 -76.2868 44 -76.8432 45 -77.0346
46 -77.0356 47 -76.8156 48 -76.4094 49 -77.0384 50 -77.0445
51 -76.3780 52 -76.8801 53 -77.0310 54 -77.0379 55 -76.8246
56 -76.6071 57 -77.0395 58 -77.0321 59 -40.0299 60 -40.3490
61 -40.3745 62 -39.9226 63 -39.9130 64 -40.3714 65 -40.3473
66 -39.9597 67 -40.0347 68 -40.3572 69 -40.3726 70 -39.8934
71 -40.3729 72 -40.3404 73 -36.9760 74 -68.0992 75 -80.2963
76 -79.4609 77 -80.3317 78 -79.7331 79 -77.6301 80 -79.5769
E-fermi : -0.9436 XC(G=0): -5.5264 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7528 2.00000
2 -24.3465 2.00000
3 -24.2355 2.00000
4 -23.6195 2.00000
5 -23.1455 2.00000
6 -21.7755 2.00000
7 -21.7321 2.00000
8 -21.6955 2.00000
9 -21.6307 2.00000
10 -21.2480 2.00000
11 -21.2461 2.00000
12 -21.2441 2.00000
13 -21.2381 2.00000
14 -21.1134 2.00000
15 -21.0485 2.00000
16 -20.8089 2.00000
17 -20.7487 2.00000
18 -20.7059 2.00000
19 -20.6290 2.00000
20 -20.5966 2.00000
21 -20.4816 2.00000
22 -20.3042 2.00000
23 -15.0887 2.00000
24 -12.4271 2.00000
25 -11.7391 2.00000
26 -11.4267 2.00000
27 -11.3558 2.00000
28 -11.0342 2.00000
29 -10.9393 2.00000
30 -10.8037 2.00000
31 -10.6511 2.00000
32 -10.4995 2.00000
33 -10.4725 2.00000
34 -10.3797 2.00000
35 -10.3468 2.00000
36 -10.2950 2.00000
37 -10.1817 2.00000
38 -10.1224 2.00000
39 -10.1190 2.00000
40 -10.0610 2.00000
41 -9.7621 2.00000
42 -9.7173 2.00000
43 -9.7021 2.00000
44 -9.6433 2.00000
45 -9.5488 2.00000
46 -9.4541 2.00000
47 -9.2974 2.00000
48 -9.2265 2.00000
49 -9.1095 2.00000
50 -8.9014 2.00000
51 -8.8939 2.00000
52 -8.7435 2.00000
53 -8.6936 2.00000
54 -8.5538 2.00000
55 -8.3692 2.00000
56 -8.1512 2.00000
57 -7.9302 2.00000
58 -7.8944 2.00000
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60 -7.7774 2.00000
61 -7.7087 2.00000
62 -7.6592 2.00000
63 -7.5680 2.00000
64 -7.3292 2.00000
65 -7.1897 2.00000
66 -7.0886 2.00000
67 -7.0401 2.00000
68 -6.9753 2.00000
69 -6.9209 2.00000
70 -6.9118 2.00000
71 -6.8344 2.00000
72 -6.7024 2.00000
73 -6.6512 2.00000
74 -6.6109 2.00000
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76 -6.3696 2.00000
77 -6.3256 2.00000
78 -6.3088 2.00000
79 -6.1711 2.00000
80 -5.9084 2.00000
81 -5.8935 2.00000
82 -5.8655 2.00000
83 -5.7797 2.00000
84 -5.7619 2.00000
85 -5.7132 2.00000
86 -5.6350 2.00000
87 -5.5743 2.00000
88 -5.5551 2.00000
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90 -5.2382 2.00000
91 -5.2229 2.00000
92 -5.1638 2.00000
93 -5.1260 2.00000
94 -5.0693 2.00000
95 -5.0602 2.00000
96 -5.0561 2.00000
97 -4.9877 2.00000
98 -4.9221 2.00000
99 -4.8455 2.00000
100 -4.8004 2.00000
101 -4.7795 2.00000
102 -4.7652 2.00000
103 -4.7289 2.00000
104 -4.6979 2.00000
105 -4.6730 2.00000
106 -4.6692 2.00000
107 -4.6099 2.00000
108 -4.5702 2.00000
109 -4.5174 2.00000
110 -4.4960 2.00000
111 -4.4494 2.00000
112 -4.3851 2.00000
113 -4.3046 2.00000
114 -4.2677 2.00000
115 -4.2546 2.00000
116 -4.2114 2.00000
117 -4.1756 2.00000
118 -4.1629 2.00000
119 -4.1017 2.00000
120 -4.0394 2.00000
121 -3.9803 2.00000
122 -3.9250 2.00000
123 -3.8456 2.00000
124 -3.8108 2.00000
125 -3.7499 2.00000
126 -3.7339 2.00000
127 -3.7064 2.00000
128 -3.6483 2.00000
129 -3.5794 2.00000
130 -3.5579 2.00000
131 -3.5359 2.00000
132 -3.5305 2.00000
133 -3.4857 2.00000
134 -3.4056 2.00000
135 -3.2518 2.00000
136 -3.2150 2.00000
137 -2.9186 2.00000
138 -2.6966 2.00000
139 -2.6742 2.00000
140 -2.6121 2.00000
141 -2.4925 2.00000
142 -2.4215 2.00000
143 -2.3996 2.00000
144 -2.3621 2.00000
145 -2.3592 2.00000
146 -2.3098 2.00000
147 -2.2984 2.00000
148 -2.2786 2.00000
149 -2.2521 2.00000
150 -2.1764 2.00000
151 -2.1094 2.00000
152 -2.0290 2.00000
153 -2.0155 2.00000
154 -1.9388 2.00000
155 -1.8915 2.00000
156 -1.8566 2.00000
157 -1.8132 2.00000
158 -1.7876 2.00000
159 -1.6596 2.00001
160 -1.5072 2.00050
161 -1.1033 1.97929
162 -0.9856 1.34694
163 -0.9568 1.11159
164 -0.6514 -0.05871
165 0.2444 -0.00000
166 0.5622 -0.00000
167 0.5733 -0.00000
168 0.6325 -0.00000
169 0.6360 -0.00000
170 0.6476 -0.00000
171 0.8131 -0.00000
172 0.8615 -0.00000
173 0.9015 -0.00000
174 0.9185 -0.00000
175 1.0292 -0.00000
176 1.1084 -0.00000
177 1.1731 -0.00000
178 1.2995 -0.00000
179 1.5371 -0.00000
180 1.5591 -0.00000
181 1.6479 -0.00000
182 1.6603 -0.00000
183 1.9904 -0.00000
184 2.0051 -0.00000
185 2.0696 -0.00000
186 2.1485 -0.00000
187 2.1788 -0.00000
188 2.2392 -0.00000
189 2.3280 -0.00000
190 2.3641 -0.00000
191 2.4018 -0.00000
192 2.4177 -0.00000
193 2.4549 -0.00000
194 2.4884 -0.00000
195 2.5604 -0.00000
196 2.7111 -0.00000
197 2.7392 -0.00000
198 2.7956 -0.00000
199 2.9352 -0.00000
200 2.9989 -0.00000
201 3.0962 -0.00000
202 3.1102 -0.00000
203 3.1264 -0.00000
204 3.1638 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7515 2.00000
2 -24.3455 2.00000
3 -24.2361 2.00000
4 -23.6197 2.00000
5 -23.1441 2.00000
6 -21.6299 2.00000
7 -21.6196 2.00000
8 -21.6167 2.00000
9 -21.5860 2.00000
10 -21.5837 2.00000
11 -21.5324 2.00000
12 -21.4976 2.00000
13 -20.9289 2.00000
14 -20.9266 2.00000
15 -20.8899 2.00000
16 -20.8869 2.00000
17 -20.7033 2.00000
18 -20.6735 2.00000
19 -20.6605 2.00000
20 -20.6232 2.00000
21 -20.5761 2.00000
22 -20.3047 2.00000
23 -15.0877 2.00000
24 -11.8973 2.00000
25 -11.8943 2.00000
26 -11.2720 2.00000
27 -11.2464 2.00000
28 -11.0207 2.00000
29 -11.0120 2.00000
30 -10.8954 2.00000
31 -10.8871 2.00000
32 -10.7695 2.00000
33 -10.7074 2.00000
34 -10.5962 2.00000
35 -10.5551 2.00000
36 -10.3768 2.00000
37 -10.3654 2.00000
38 -10.3412 2.00000
39 -10.3342 2.00000
40 -9.8068 2.00000
41 -9.7641 2.00000
42 -9.6611 2.00000
43 -9.6482 2.00000
44 -9.5957 2.00000
45 -9.5224 2.00000
46 -9.4635 2.00000
47 -9.4569 2.00000
48 -9.3919 2.00000
49 -9.2858 2.00000
50 -8.7481 2.00000
51 -8.7022 2.00000
52 -8.6118 2.00000
53 -8.5348 2.00000
54 -8.5170 2.00000
55 -8.4352 2.00000
56 -8.2850 2.00000
57 -8.1090 2.00000
58 -7.7547 2.00000
59 -7.6835 2.00000
60 -7.6054 2.00000
61 -7.5947 2.00000
62 -7.5076 2.00000
63 -7.4561 2.00000
64 -7.3078 2.00000
65 -7.0965 2.00000
66 -6.9326 2.00000
67 -6.8727 2.00000
68 -6.7812 2.00000
69 -6.7325 2.00000
70 -6.6620 2.00000
71 -6.5433 2.00000
72 -6.4796 2.00000
73 -6.4128 2.00000
74 -6.2698 2.00000
75 -6.1080 2.00000
76 -6.0653 2.00000
77 -6.0109 2.00000
78 -5.9903 2.00000
79 -5.8778 2.00000
80 -5.8496 2.00000
81 -5.8029 2.00000
82 -5.7409 2.00000
83 -5.6424 2.00000
84 -5.5328 2.00000
85 -5.5270 2.00000
86 -5.4751 2.00000
87 -5.4575 2.00000
88 -5.4330 2.00000
89 -5.4242 2.00000
90 -5.3752 2.00000
91 -5.2974 2.00000
92 -5.2716 2.00000
93 -5.2454 2.00000
94 -5.2330 2.00000
95 -5.1456 2.00000
96 -5.0856 2.00000
97 -5.0553 2.00000
98 -5.0352 2.00000
99 -4.9951 2.00000
100 -4.9598 2.00000
101 -4.9319 2.00000
102 -4.8426 2.00000
103 -4.8285 2.00000
104 -4.7363 2.00000
105 -4.7072 2.00000
106 -4.6569 2.00000
107 -4.6079 2.00000
108 -4.5666 2.00000
109 -4.5639 2.00000
110 -4.5316 2.00000
111 -4.4798 2.00000
112 -4.3963 2.00000
113 -4.3840 2.00000
114 -4.3609 2.00000
115 -4.3005 2.00000
116 -4.2660 2.00000
117 -4.2460 2.00000
118 -4.1866 2.00000
119 -4.1716 2.00000
120 -4.0793 2.00000
121 -4.0236 2.00000
122 -3.9926 2.00000
123 -3.9881 2.00000
124 -3.9415 2.00000
125 -3.9055 2.00000
126 -3.8563 2.00000
127 -3.8376 2.00000
128 -3.7956 2.00000
129 -3.6884 2.00000
130 -3.6685 2.00000
131 -3.5820 2.00000
132 -3.4115 2.00000
133 -3.3919 2.00000
134 -3.3831 2.00000
135 -3.3354 2.00000
136 -3.2978 2.00000
137 -3.2887 2.00000
138 -3.1641 2.00000
139 -3.1337 2.00000
140 -3.0937 2.00000
141 -3.0524 2.00000
142 -2.9857 2.00000
143 -2.9673 2.00000
144 -2.8868 2.00000
145 -2.6673 2.00000
146 -2.5936 2.00000
147 -2.4037 2.00000
148 -2.3959 2.00000
149 -2.2907 2.00000
150 -2.2690 2.00000
151 -2.2293 2.00000
152 -2.2002 2.00000
153 -2.1136 2.00000
154 -2.1008 2.00000
155 -2.0319 2.00000
156 -1.9477 2.00000
157 -1.9222 2.00000
158 -1.8720 2.00000
159 -1.8536 2.00000
160 -1.8408 2.00000
161 -1.8041 2.00000
162 -1.7397 2.00000
163 -1.6982 2.00000
164 -0.9606 1.14346
165 0.3211 -0.00000
166 0.3402 -0.00000
167 0.7750 -0.00000
168 0.7873 -0.00000
169 1.4569 -0.00000
170 1.5040 -0.00000
171 1.5470 -0.00000
172 1.5613 -0.00000
173 1.5867 -0.00000
174 1.6029 -0.00000
175 1.7071 -0.00000
176 1.7291 -0.00000
177 1.8858 -0.00000
178 1.9158 -0.00000
179 2.1357 -0.00000
180 2.1565 -0.00000
181 2.1725 -0.00000
182 2.2017 -0.00000
183 2.2872 -0.00000
184 2.3007 -0.00000
185 2.3094 -0.00000
186 2.3364 -0.00000
187 2.3470 -0.00000
188 2.3972 -0.00000
189 2.5120 -0.00000
190 2.5442 -0.00000
191 2.5774 -0.00000
192 2.6090 -0.00000
193 2.7214 -0.00000
194 2.7892 -0.00000
195 3.2377 -0.00000
196 3.2528 -0.00000
197 3.3310 -0.00000
198 3.3748 -0.00000
199 3.4171 -0.00000
200 3.4267 -0.00000
201 3.4618 -0.00000
202 3.4800 -0.00000
203 3.5540 -0.00000
204 3.5849 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7522 2.00000
2 -24.3463 2.00000
3 -24.2351 2.00000
4 -23.6190 2.00000
5 -23.1448 2.00000
6 -21.7586 2.00000
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10 -21.2473 2.00000
11 -21.2462 2.00000
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14 -21.1133 2.00000
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105 -4.6357 2.00000
106 -4.6193 2.00000
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114 -4.3403 2.00000
115 -4.2363 2.00000
116 -4.1881 2.00000
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120 -3.9816 2.00000
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128 -3.5099 2.00000
129 -3.5069 2.00000
130 -3.4831 2.00000
131 -3.4465 2.00000
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133 -3.4041 2.00000
134 -3.2210 2.00000
135 -3.1843 2.00000
136 -3.0328 2.00000
137 -3.0089 2.00000
138 -2.9383 2.00000
139 -2.8957 2.00000
140 -2.8202 2.00000
141 -2.7549 2.00000
142 -2.7515 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 30483.33139-36191.71410 29997.52663 45.35354 75.83376 -33.00878
Hartree 34871.62675-29793.61225 33892.88158 3.15976 83.80945 -0.51139
E(xc) -1328.61487 -1330.23440 -1327.99344 0.24432 -0.07006 -0.30193
Local -69613.18365 61716.67894-68109.83545 -46.54287 -165.29132 23.28821
n-local 889.22236 908.81406 909.09814 -0.79002 0.00114 3.68376
augment -22.21666 -20.75416 -24.32850 -0.29858 0.15195 1.12582
Kinetic 4571.40952 4547.31163 4504.48783 -3.51934 5.31340 5.82394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8684994 -18.9536070 -13.6065737 -2.3931838 -0.2516687 0.0996322
in kB -2.9468572 -14.4380465 -10.3649054 -1.8230250 -0.1917104 0.0758955
external PRESSURE = -9.2499364 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
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length of vectors
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-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.815E+00 -.468E+01 0.176E-04 0.475E-04 0.277E-05
-.418E+02 0.111E+03 0.314E+02 0.471E+02 -.112E+03 -.361E+02 -.531E+01 0.869E+00 0.471E+01 0.238E-04 -.674E-04 -.262E-04
0.394E+02 -.858E+02 -.279E+02 -.444E+02 0.868E+02 0.323E+02 0.493E+01 -.102E+01 -.431E+01 -.270E-03 0.318E-04 0.290E-03
0.930E+01 -.109E+03 0.168E+02 -.925E+01 0.115E+03 -.242E+02 0.305E-01 -.512E+01 0.635E+01 0.582E-04 0.301E-03 -.358E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 -.303E-04 -.621E-04 -.977E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.919E+00 0.463E+01 -.275E-04 0.476E-04 0.331E-04
-.236E+02 -.124E+03 0.226E+02 0.284E+02 0.131E+03 -.228E+02 -.475E+01 -.631E+01 0.106E+00 -.134E-03 -.729E-04 0.387E-04
0.384E+02 -.859E+02 0.298E+02 -.437E+02 0.869E+02 -.341E+02 0.526E+01 -.106E+01 0.428E+01 0.239E-03 0.258E-05 0.257E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.831E+00 -.470E+01 0.163E-04 0.410E-04 0.224E-05
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.530E+01 0.887E+00 0.470E+01 -.431E-05 -.673E-04 -.902E-05
0.315E+02 -.850E+02 -.312E+02 -.362E+02 0.859E+02 0.355E+02 0.473E+01 -.913E+00 -.432E+01 -.312E-03 0.175E-04 0.318E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.863E+00 -.470E+01 -.128E-04 -.674E-04 0.589E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.859E+00 0.466E+01 -.363E-04 0.466E-04 0.343E-04
0.888E+00 -.643E+02 0.102E+02 -.773E+00 0.606E+02 -.109E+02 -.165E+00 0.527E+01 0.982E+00 0.505E-05 -.194E-03 -.725E-05
0.873E+01 -.603E+03 -.498E+02 -.126E+02 0.618E+03 0.474E+02 0.352E+01 -.139E+02 0.349E+01 0.148E-03 -.245E-04 0.391E-04
-.206E+03 -.826E+03 -.607E+02 0.251E+03 0.841E+03 0.545E+02 -.449E+02 -.151E+02 0.617E+01 -.660E-03 0.668E-03 -.929E-03
0.134E+03 -.877E+03 0.350E+03 -.149E+03 0.899E+03 -.389E+03 0.139E+02 -.223E+02 0.379E+02 0.427E-03 0.287E-04 0.131E-02
0.517E+02 -.807E+03 -.325E+03 -.639E+02 0.822E+03 0.369E+03 0.121E+02 -.145E+02 -.436E+02 -.292E-03 0.409E-03 -.162E-02
0.192E+03 -.777E+03 -.357E+02 -.215E+03 0.789E+03 0.438E+02 0.233E+02 -.124E+02 -.797E+01 0.828E-03 0.717E-03 0.187E-03
0.147E+02 -.811E+03 -.315E+02 -.163E+02 0.851E+03 0.384E+02 0.168E+01 -.422E+02 -.719E+01 -.349E-04 -.913E-03 -.984E-04
-.257E+03 -.679E+03 0.244E+03 0.291E+03 0.685E+03 -.261E+03 -.324E+02 -.765E+01 0.164E+02 -.423E-03 0.591E-03 0.178E-02
-----------------------------------------------------------------------------------------------
-.822E+02 0.766E+02 0.353E+02 -.284E-12 0.523E-11 0.568E-13 0.822E+02 -.766E+02 -.352E+02 -.760E-03 0.455E-02 0.154E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51060 7.80331 0.67421 0.002372 0.004029 0.014695
6.51624 9.76073 4.81383 -0.002427 0.003897 0.002764
0.76277 7.79472 2.08405 0.002982 -0.002156 -0.005091
0.76500 9.71678 3.44186 -0.000496 0.010456 -0.000693
6.59543 13.76019 4.77089 0.027560 -0.090370 -0.145846
0.78913 13.61963 3.29667 0.000001 -0.027050 0.072039
6.48795 11.63208 0.72401 0.014405 0.014490 0.000895
6.48304 5.82966 4.79304 0.001678 -0.004378 -0.004503
0.76062 11.61696 2.07886 0.005010 0.009080 0.002336
0.73357 5.80932 3.39839 -0.000685 -0.006306 0.000702
2.66438 16.58858 5.62276 -0.817461 0.560307 0.627109
6.51673 7.81102 6.12453 -0.001168 -0.003216 0.006302
6.50972 9.74813 10.17518 -0.016486 0.001759 0.006173
0.76575 7.84693 7.53185 0.001415 0.004695 -0.018436
0.77284 9.84118 8.81328 0.004266 -0.003324 0.006180
6.53703 13.62038 10.30496 -0.013592 -0.019119 -0.032271
0.80180 13.76163 8.88762 -0.008104 -0.350286 0.139688
6.52652 11.76466 6.06880 -0.015096 -0.002413 -0.007622
6.48282 5.81025 10.21386 0.005322 -0.002252 -0.002510
0.77819 11.82059 7.48002 -0.003060 0.022900 -0.008372
0.73717 5.84221 8.83141 -0.001132 -0.004680 0.003356
2.68007 7.80441 0.67613 0.001481 0.003413 0.013545
2.68557 9.74122 4.80509 -0.000616 0.010708 -0.013209
4.59614 7.81051 2.08482 -0.000372 0.004048 -0.014642
4.60429 9.73599 3.44411 0.003594 0.006462 0.010819
2.67318 13.67759 4.73016 -0.018781 -0.189823 -0.239656
4.64503 13.77141 3.40715 0.059606 -0.201000 0.006272
2.71893 11.62506 0.75077 -0.009042 0.014377 0.010625
2.64768 5.81901 4.79177 0.001102 -0.000315 -0.002384
4.61623 11.70507 2.17942 -0.009903 -0.013289 0.012849
4.56564 5.82427 3.40158 0.006018 -0.008110 0.003574
2.67503 7.79767 6.12145 0.002014 0.001456 0.010591
2.69558 9.75216 10.18256 0.000030 -0.000875 0.001922
4.59464 7.82254 7.51596 0.003661 -0.001332 -0.006959
4.60176 9.80195 8.79779 -0.003762 0.016091 0.008925
2.71823 13.60675 10.33703 -0.017768 -0.013225 -0.038942
4.60579 13.72252 8.86670 0.033375 -0.040130 0.051869
2.69342 11.72797 6.07263 0.027480 -0.005707 -0.002984
2.65289 5.81139 10.21604 0.010051 -0.008481 -0.005268
4.61016 11.78053 7.48054 0.004467 -0.003127 0.016879
4.56730 5.82934 8.82799 0.002109 -0.005813 0.002313
4.53479 16.79004 8.02885 0.270959 -0.125503 0.260490
2.42370 14.91033 5.76163 0.521724 0.437013 -0.191537
0.86741 14.93440 2.25617 0.008473 -0.000425 -0.011415
2.56622 4.51117 5.85398 0.000134 -0.002866 0.001207
0.64831 4.49818 2.34031 0.000683 -0.001725 -0.002553
2.78694 14.93499 0.50664 0.014402 0.008547 0.009455
0.83859 15.29250 8.44741 -0.005989 -0.332309 0.994711
2.56680 4.50723 0.44470 -0.000853 -0.001979 0.002477
0.65250 4.56297 7.73576 -0.000373 0.005241 -0.005093
6.70737 14.96622 5.86411 -0.047038 0.040838 0.111107
4.73899 14.97412 2.24950 -0.040142 0.107252 0.078614
6.39558 4.52553 5.85956 0.001991 -0.001339 -0.000799
4.48351 4.51574 2.33990 0.002244 0.000689 -0.000578
6.60577 14.95143 0.47213 -0.012905 0.005962 0.011019
4.56504 15.12605 8.05032 -0.024805 0.052854 -0.044383
6.39810 4.50628 0.44274 0.000972 0.001463 0.001571
4.48141 4.54325 7.74067 0.000149 -0.001513 -0.004277
0.10110 15.05609 1.60873 0.001883 0.002727 0.010535
7.15532 4.44252 6.51196 0.001918 0.000028 -0.000032
1.40663 4.40832 1.68856 0.003163 -0.002381 0.000265
2.01930 15.05030 1.16123 -0.007813 0.001573 0.003893
0.83732 15.87647 7.67462 0.085947 0.657643 -1.086127
7.15645 4.41384 1.09442 0.003099 -0.003529 -0.001021
1.41477 4.46461 7.08780 0.002196 -0.002439 0.001956
7.31466 15.74129 5.82387 0.048151 0.077328 -0.056729
3.95112 15.09268 1.62868 -0.021675 0.000709 -0.010807
3.32423 4.42653 6.50767 0.004843 -0.001090 -0.000896
5.24210 4.42320 1.68869 0.001616 -0.001799 -0.001189
5.84901 15.05327 1.14661 0.021197 0.007717 -0.019357
3.32548 4.41799 1.09634 0.000282 -0.000096 -0.000027
5.24232 4.45364 7.08992 0.002513 -0.004543 0.000540
3.38365 19.03179 7.00343 -0.050935 1.539013 0.240605
3.48872 17.41186 6.87603 -0.349769 0.484896 1.001808
6.04972 17.24673 7.82518 -0.035778 0.014745 -0.052250
2.11130 17.28610 4.30598 -1.230703 0.276846 -0.900005
4.13546 17.22609 9.51314 -0.061606 0.023974 0.030746
1.08189 16.78558 6.36749 -0.043032 -0.043213 0.110338
3.34791 20.04805 7.18097 0.044964 -1.670379 -0.280642
4.15579 16.67289 4.90930 1.609863 -1.231321 -0.684653
-----------------------------------------------------------------------------------
total drift: 0.019998 0.003102 0.080673
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6239183752 eV
energy without entropy= -445.5504320106 energy(sigma->0) = -445.59942292
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.704 0.920 0.174 1.799
6 0.712 0.922 0.152 1.787
7 0.726 0.938 0.059 1.723
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.149 1.771
11 0.605 0.934 0.501 2.039
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.702
15 0.723 0.916 0.059 1.699
16 0.719 0.902 0.153 1.773
17 0.708 0.909 0.193 1.810
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.912 0.054 1.693
21 0.706 0.914 0.149 1.770
22 0.725 0.924 0.057 1.706
23 0.723 0.932 0.062 1.717
24 0.725 0.924 0.057 1.705
25 0.723 0.933 0.063 1.719
26 0.708 0.928 0.179 1.815
27 0.712 0.901 0.152 1.766
28 0.726 0.938 0.059 1.723
29 0.706 0.915 0.148 1.770
30 0.729 0.922 0.057 1.708
31 0.707 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.905 0.154 1.777
37 0.707 0.901 0.175 1.783
38 0.727 0.923 0.056 1.706
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.957 0.485 2.072
43 1.247 2.946 0.006 4.199
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.237 2.985 0.008 4.230
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.952 0.009 4.203
52 1.246 2.943 0.009 4.198
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 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 0.135 0.006 0.000 0.141
63 0.142 0.007 0.000 0.149
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.148
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.119 0.005 0.000 0.125
74 1.014 2.079 0.007 3.100
75 1.474 3.749 0.006 5.229
76 1.473 3.766 0.006 5.245
77 1.474 3.748 0.006 5.228
78 1.471 3.745 0.003 5.219
79 1.472 3.718 0.005 5.196
80 1.478 3.736 0.005 5.220
--------------------------------------------------
tot 61.81 110.43 5.09 177.33
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 822.136
User time (sec): 820.240
System time (sec): 1.896
Elapsed time (sec): 822.225
Maximum memory used (kb): 1583744.
Average memory used (kb): N/A
Minor page faults: 181872
Major page faults: 0
Voluntary context switches: 9139