iterations/neb0_image09_iter5_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 08:55:53
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 2.37 27 2.38 18 2.38
6 0.103 0.538 0.304- 44 1.68 9 2.34 26 2.37 5 2.37
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 0.347 0.655 0.519- 76 1.60 80 1.68 43 1.70 74 1.72 78 1.75
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 6 2.37 38 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 0.600 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 1.63 40 2.39 36 2.40 16 2.41
38 0.352 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 1.59 77 1.60 56 1.66 74 1.68
43 0.317 0.589 0.531- 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 0.780- 63 0.99 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 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 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 0.263 0.594 0.107- 47 1.02
63 0.109 0.627 0.707- 48 0.99
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 0.752 0.646- 79 1.01
74 0.455 0.688 0.635- 42 1.68 11 1.72
75 0.789 0.681 0.722- 42 1.59
76 0.275 0.683 0.397- 11 1.60
77 0.540 0.680 0.878- 42 1.60
78 0.141 0.663 0.587- 11 1.75
79 0.437 0.791 0.662- 73 1.01
80 0.544 0.658 0.453- 11 1.68
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)
0.849600380 0.308108540 0.062227940
0.850330170 0.385400540 0.444195710
0.099534240 0.307768520 0.192303090
0.099822750 0.383665820 0.317596450
0.860679360 0.543277990 0.440097040
0.102979410 0.537755950 0.304269660
0.846673330 0.459290080 0.066802500
0.846002200 0.230176660 0.442269330
0.099261890 0.458694190 0.191831340
0.095721180 0.229373970 0.313586660
0.346707520 0.655168490 0.519394920
0.850393080 0.308411550 0.565138090
0.849470390 0.384897060 0.938911470
0.099920180 0.309827470 0.694974520
0.100851030 0.388564740 0.813239100
0.853027700 0.537787930 0.950846910
0.104601540 0.543280970 0.820189920
0.851657700 0.464522430 0.559997940
0.845977700 0.229411210 0.942475560
0.101537510 0.466731680 0.690216750
0.096188820 0.230670490 0.814914760
0.349731230 0.308151560 0.062403640
0.350447190 0.384634160 0.443379470
0.599767840 0.308391380 0.192366140
0.600834540 0.384419920 0.317810150
0.348840820 0.539983790 0.436268160
0.606216000 0.543670350 0.314375780
0.354775590 0.459013360 0.069272260
0.345507430 0.229758680 0.442153990
0.602375380 0.462153760 0.201085450
0.595796120 0.229960580 0.313881090
0.349077270 0.307887490 0.564858380
0.351749900 0.385054600 0.939587530
0.599576970 0.308865880 0.693523140
0.600499600 0.387027110 0.811819100
0.354670350 0.537253230 0.953793920
0.601057010 0.541805450 0.818233880
0.351502340 0.463075240 0.560355660
0.346193290 0.229453730 0.942673620
0.601602470 0.465145520 0.690282160
0.596006580 0.230163780 0.814600160
0.592129860 0.662892070 0.741062250
0.316993590 0.588894520 0.531470520
0.113195670 0.589682250 0.208191880
0.334874190 0.178119990 0.540177600
0.084597530 0.177605790 0.215949190
0.363687670 0.589704980 0.046757580
0.109419450 0.603583340 0.780359320
0.334948670 0.177961190 0.041036350
0.085141200 0.180161870 0.713811450
0.875106320 0.590966090 0.541107870
0.618360180 0.591277630 0.207634710
0.834591520 0.178686260 0.540689700
0.585073970 0.178296640 0.215912340
0.862006910 0.590352750 0.043581500
0.595672320 0.597260330 0.742798560
0.834919060 0.177925290 0.040855270
0.584798010 0.179384050 0.714263830
0.013191040 0.594482790 0.148465930
0.933734320 0.175408760 0.600890380
0.183556740 0.174057510 0.155810960
0.263492870 0.594254750 0.107151080
0.109044230 0.627142220 0.707237860
0.933881440 0.174274450 0.100987930
0.184616300 0.176277280 0.654025600
0.954544490 0.621569000 0.537290850
0.515568230 0.595921050 0.150278570
0.433797480 0.174778810 0.600494880
0.684066180 0.174642620 0.155820240
0.763291170 0.594373030 0.105781750
0.433954320 0.174438500 0.101164110
0.684096400 0.175845440 0.654219450
0.441550180 0.751907160 0.646409120
0.454947330 0.687662950 0.635262250
0.789466740 0.680956770 0.722020500
0.274546740 0.682632200 0.396555390
0.539668490 0.680179060 0.877822960
0.141183340 0.662788650 0.587447030
0.436892460 0.791027470 0.662410170
0.544270070 0.658402970 0.452841050
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)
0.84960038 0.30810854 0.06222794
0.85033017 0.38540054 0.44419571
0.09953424 0.30776852 0.19230309
0.09982275 0.38366582 0.31759645
0.86067936 0.54327799 0.44009704
0.10297941 0.53775595 0.30426966
0.84667333 0.45929008 0.06680250
0.84600220 0.23017666 0.44226933
0.09926189 0.45869419 0.19183134
0.09572118 0.22937397 0.31358666
0.34670752 0.65516849 0.51939492
0.85039308 0.30841155 0.56513809
0.84947039 0.38489706 0.93891147
0.09992018 0.30982747 0.69497452
0.10085103 0.38856474 0.81323910
0.85302770 0.53778793 0.95084691
0.10460154 0.54328097 0.82018992
0.85165770 0.46452243 0.55999794
0.84597770 0.22941121 0.94247556
0.10153751 0.46673168 0.69021675
0.09618882 0.23067049 0.81491476
0.34973123 0.30815156 0.06240364
0.35044719 0.38463416 0.44337947
0.59976784 0.30839138 0.19236614
0.60083454 0.38441992 0.31781015
0.34884082 0.53998379 0.43626816
0.60621600 0.54367035 0.31437578
0.35477559 0.45901336 0.06927226
0.34550743 0.22975868 0.44215399
0.60237538 0.46215376 0.20108545
0.59579612 0.22996058 0.31388109
0.34907727 0.30788749 0.56485838
0.35174990 0.38505460 0.93958753
0.59957697 0.30886588 0.69352314
0.60049960 0.38702711 0.81181910
0.35467035 0.53725323 0.95379392
0.60105701 0.54180545 0.81823388
0.35150234 0.46307524 0.56035566
0.34619329 0.22945373 0.94267362
0.60160247 0.46514552 0.69028216
0.59600658 0.23016378 0.81460016
0.59212986 0.66289207 0.74106225
0.31699359 0.58889452 0.53147052
0.11319567 0.58968225 0.20819188
0.33487419 0.17811999 0.54017760
0.08459753 0.17760579 0.21594919
0.36368767 0.58970498 0.04675758
0.10941945 0.60358334 0.78035932
0.33494867 0.17796119 0.04103635
0.08514120 0.18016187 0.71381145
0.87510632 0.59096609 0.54110787
0.61836018 0.59127763 0.20763471
0.83459152 0.17868626 0.54068970
0.58507397 0.17829664 0.21591234
0.86200691 0.59035275 0.04358150
0.59567232 0.59726033 0.74279856
0.83491906 0.17792529 0.04085527
0.58479801 0.17938405 0.71426383
0.01319104 0.59448279 0.14846593
0.93373432 0.17540876 0.60089038
0.18355674 0.17405751 0.15581096
0.26349287 0.59425475 0.10715108
0.10904423 0.62714222 0.70723786
0.93388144 0.17427445 0.10098793
0.18461630 0.17627728 0.65402560
0.95454449 0.62156900 0.53729085
0.51556823 0.59592105 0.15027857
0.43379748 0.17477881 0.60049488
0.68406618 0.17464262 0.15582024
0.76329117 0.59437303 0.10578175
0.43395432 0.17443850 0.10116411
0.68409640 0.17584544 0.65421945
0.44155018 0.75190716 0.64640912
0.45494733 0.68766295 0.63526225
0.78946674 0.68095677 0.72202050
0.27454674 0.68263220 0.39655539
0.53966849 0.68017906 0.87782296
0.14118334 0.66278865 0.58744703
0.43689246 0.79102747 0.66241017
0.54427007 0.65840297 0.45284105
position of ions in cartesian coordinates (Angst):
6.51057267 7.80321851 0.67438037
6.51616513 9.76073116 4.81386440
0.76274083 7.79460709 2.08403859
0.76495172 9.71679729 3.44187530
6.59547200 13.75916703 4.76944605
0.78914152 13.61931474 3.29744942
6.48814240 11.63207242 0.72395606
6.48299946 5.82950013 4.79298772
0.76065379 11.61698079 2.07892611
0.73352097 5.80917104 3.39842017
2.65685440 16.59292821 5.62881779
6.51664721 7.81089260 6.12454842
6.50957655 9.74797992 10.17522772
0.76569833 7.84675247 7.53161957
0.77283153 9.84086832 8.81328357
6.53683657 13.62012467 10.30457518
0.80157206 13.75924250 8.88861141
6.52633812 11.76458797 6.06884328
6.48281171 5.81011419 10.21385269
0.77809209 11.82053987 7.48005838
0.73710455 5.84200696 8.83144313
2.68002539 7.80430804 0.67628447
2.68551186 9.74132166 4.80501860
4.59608093 7.81038177 2.08472187
4.60425516 9.73589578 3.44419123
2.67320209 13.67573746 4.72795148
4.64549383 13.76910402 3.40697207
2.71868082 11.62506416 0.75072149
2.64765799 5.81891428 4.79173775
4.61606277 11.70459856 2.17921530
4.56564525 5.82402764 3.40161098
2.67501403 7.79762015 6.12151713
2.69549466 9.75196981 10.18255436
4.59461828 7.82239905 7.51589058
4.60168848 9.80192599 8.79789466
2.71787436 13.60658275 10.33651270
4.60595997 13.72187319 8.86741330
2.69359758 11.72793614 6.07271998
2.65291380 5.81119106 10.21599912
4.61013989 11.78036847 7.48076724
4.56725802 5.82917393 8.82803373
4.53755033 16.78853714 8.03108428
2.42915358 14.91446039 5.75968421
0.86742974 14.93441060 2.25622953
2.56617441 4.51110249 5.85404510
0.64827933 4.49807976 2.34029752
2.78697498 14.93498626 0.50672405
0.83849219 15.28647239 8.45695684
2.56674515 4.50708069 0.44472159
0.65244553 4.56281555 7.73576027
6.70602724 14.96692539 5.86412668
4.73855590 14.97481551 2.25019134
6.39555828 4.52544396 5.85959486
4.48348034 4.51557636 2.33989817
6.60564515 14.95139182 0.47230405
4.56469656 15.12633457 8.04990112
6.39806825 4.50617148 0.44275918
4.48136563 4.54311633 7.74066283
0.10108426 15.05599004 1.60896388
7.15529947 4.44243734 6.51200528
1.40661365 4.40821531 1.68856388
2.01917221 15.05021465 1.16122411
0.83561684 15.88312929 7.66452057
7.15642686 4.41370958 1.09443245
1.41473317 4.46443365 7.08784547
7.31476988 15.74198081 5.82276064
3.95085090 15.09241570 1.62860794
3.32423347 4.42648310 6.50771914
5.24206754 4.42303392 1.68866445
5.84917656 15.05321023 1.14638433
3.32543535 4.41786434 1.09634176
5.24229912 4.45349678 7.08994628
3.38364318 19.04295112 7.00530370
3.48630688 17.41588940 6.88450217
6.04976258 17.24604735 7.82472388
2.10387912 17.28847962 4.29757387
4.13553361 17.22635091 9.51319565
1.08190205 16.78591791 6.36631620
3.34795061 20.03371991 7.17871124
4.17079597 16.67484530 4.90755620
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 2359
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) : 0.2100559E+04 (-0.1161337E+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 = 24281.92366687
-Hartree energ DENC = -38452.19020574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52570164
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00847224
eigenvalues EBANDS = -539.79590125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.55908665 eV
energy without entropy = 2100.55061441 energy(sigma->0) = 2100.55626257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2242267E+04 (-0.2152547E+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 = 24281.92366687
-Hartree energ DENC = -38452.19020574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52570164
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01876804
eigenvalues EBANDS = -2782.07365534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.70837164 eV
energy without entropy = -141.72713968 energy(sigma->0) = -141.71462766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3244721E+03 (-0.3210583E+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 = 24281.92366687
-Hartree energ DENC = -38452.19020574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52570164
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01504006
eigenvalues EBANDS = -3106.51194513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.18046953 eV
energy without entropy = -466.16542947 energy(sigma->0) = -466.17545618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1278073E+02 (-0.1273159E+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 = 24281.92366687
-Hartree energ DENC = -38452.19020574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52570164
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01525370
eigenvalues EBANDS = -3119.29245773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.96119578 eV
energy without entropy = -478.94594208 energy(sigma->0) = -478.95611121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4597232E+00 (-0.4594665E+00)
number of electron 325.9999937 magnetization
augmentation part 12.2159906 magnetization
Broyden mixing:
rms(total) = 0.42916E+01 rms(broyden)= 0.42883E+01
rms(prec ) = 0.44749E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38452.19020574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.52570164
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01525510
eigenvalues EBANDS = -3119.75217952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.42091896 eV
energy without entropy = -479.40566386 energy(sigma->0) = -479.41583393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3222306E+02 (-0.1434282E+02)
number of electron 325.9999960 magnetization
augmentation part 9.4505079 magnetization
Broyden mixing:
rms(total) = 0.27127E+01 rms(broyden)= 0.27108E+01
rms(prec ) = 0.27716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38857.56517564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79262116
PAW double counting = 19950.15925663 -19281.22531538
entropy T*S EENTRO = 0.00739550
eigenvalues EBANDS = -2702.17218508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.19786174 eV
energy without entropy = -447.20525724 energy(sigma->0) = -447.20032691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1333051E+01 (-0.6648295E+01)
number of electron 325.9999963 magnetization
augmentation part 9.1328700 magnetization
Broyden mixing:
rms(total) = 0.13591E+01 rms(broyden)= 0.13574E+01
rms(prec ) = 0.14262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0042
1.2169 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38910.87385681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.82320494
PAW double counting = 27001.36684682 -26332.47309953
entropy T*S EENTRO = -0.00951442
eigenvalues EBANDS = -2654.17003448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.53091240 eV
energy without entropy = -448.52139798 energy(sigma->0) = -448.52774093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.2149568E+01 (-0.7676633E+00)
number of electron 325.9999962 magnetization
augmentation part 9.0184973 magnetization
Broyden mixing:
rms(total) = 0.99172E+00 rms(broyden)= 0.98917E+00
rms(prec ) = 0.10707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0247
1.3249 1.2496 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38921.17758300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.50546861
PAW double counting = 31056.30299789 -30387.05049907
entropy T*S EENTRO = 0.01969388
eigenvalues EBANDS = -2644.78696400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.38134462 eV
energy without entropy = -446.40103850 energy(sigma->0) = -446.38790925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3264574E+00 (-0.2106510E+01)
number of electron 325.9999961 magnetization
augmentation part 9.4289994 magnetization
Broyden mixing:
rms(total) = 0.55157E+00 rms(broyden)= 0.54733E+00
rms(prec ) = 0.63538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
2.2419 0.9703 0.9703 0.4168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38936.47677201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.76080519
PAW double counting = 33127.00885306 -32457.54824358
entropy T*S EENTRO = -0.00821784
eigenvalues EBANDS = -2631.24976790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.70780201 eV
energy without entropy = -446.69958416 energy(sigma->0) = -446.70506273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.9754805E+00 (-0.8928157E-01)
number of electron 325.9999960 magnetization
augmentation part 9.2219971 magnetization
Broyden mixing:
rms(total) = 0.26232E+00 rms(broyden)= 0.25957E+00
rms(prec ) = 0.28729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
2.3035 1.0679 1.0679 0.8672 0.3906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38967.00954506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85463356
PAW double counting = 35264.97407873 -34595.76973925
entropy T*S EENTRO = -0.04883664
eigenvalues EBANDS = -2602.53845397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73232154 eV
energy without entropy = -445.68348490 energy(sigma->0) = -445.71604266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2998813E-01 (-0.1242943E+00)
number of electron 325.9999962 magnetization
augmentation part 9.3012294 magnetization
Broyden mixing:
rms(total) = 0.25800E+00 rms(broyden)= 0.25620E+00
rms(prec ) = 0.30250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
2.2549 1.5363 0.9563 0.9563 0.5188 0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38971.07886096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28977900
PAW double counting = 35324.15489221 -34654.91696211
entropy T*S EENTRO = -0.04620658
eigenvalues EBANDS = -2598.97049232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76230967 eV
energy without entropy = -445.71610309 energy(sigma->0) = -445.74690748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6988966E-03 (-0.1204300E+00)
number of electron 325.9999961 magnetization
augmentation part 9.1439000 magnetization
Broyden mixing:
rms(total) = 0.28583E+00 rms(broyden)= 0.28355E+00
rms(prec ) = 0.32166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
2.2915 2.2915 0.9352 0.9352 0.9288 0.4976 0.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38969.69101459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40473876
PAW double counting = 35229.81616504 -34560.53199435
entropy T*S EENTRO = -0.04620261
eigenvalues EBANDS = -2600.52024189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76300856 eV
energy without entropy = -445.71680595 energy(sigma->0) = -445.74760769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.2937525E-01 (-0.1455590E+00)
number of electron 325.9999962 magnetization
augmentation part 9.3280937 magnetization
Broyden mixing:
rms(total) = 0.34277E+00 rms(broyden)= 0.34041E+00
rms(prec ) = 0.39515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
2.4251 2.4251 0.9402 0.9402 0.8028 0.7229 0.4403 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38968.34872258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22860338
PAW double counting = 34959.11158896 -34289.70353880
entropy T*S EENTRO = -0.02991167
eigenvalues EBANDS = -2601.85594419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79238381 eV
energy without entropy = -445.76247214 energy(sigma->0) = -445.78241326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.7900552E-01 (-0.3896340E-01)
number of electron 325.9999961 magnetization
augmentation part 9.2370477 magnetization
Broyden mixing:
rms(total) = 0.35619E-01 rms(broyden)= 0.30223E-01
rms(prec ) = 0.36950E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
2.5677 2.5677 1.0421 0.9793 0.9793 0.6885 0.6885 0.4322 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38967.26932208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30015449
PAW double counting = 34912.81449578 -34243.39972902
entropy T*S EENTRO = -0.06859702
eigenvalues EBANDS = -2602.89592153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71337829 eV
energy without entropy = -445.64478128 energy(sigma->0) = -445.69051262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1050138E-01 (-0.2991333E-02)
number of electron 325.9999961 magnetization
augmentation part 9.2201044 magnetization
Broyden mixing:
rms(total) = 0.72817E-01 rms(broyden)= 0.72131E-01
rms(prec ) = 0.82828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
2.6164 2.6164 1.2293 0.9114 0.9114 0.7022 0.7022 0.6219 0.4529 0.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38966.93604653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.32397099
PAW double counting = 34876.65109007 -34207.21739756
entropy T*S EENTRO = -0.07084073
eigenvalues EBANDS = -2603.28019699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72387967 eV
energy without entropy = -445.65303894 energy(sigma->0) = -445.70026610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.8819242E-03 (-0.5009390E-03)
number of electron 325.9999961 magnetization
augmentation part 9.2299592 magnetization
Broyden mixing:
rms(total) = 0.33731E-01 rms(broyden)= 0.33711E-01
rms(prec ) = 0.38826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
2.8057 2.3592 1.5902 0.9932 0.9932 0.9200 0.6496 0.6496 0.5922 0.4300
0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38967.02202988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35474432
PAW double counting = 34853.90127795 -34184.46322236
entropy T*S EENTRO = -0.07218955
eigenvalues EBANDS = -2603.22711931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72299775 eV
energy without entropy = -445.65080820 energy(sigma->0) = -445.69893457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1850407E-02 (-0.1298585E-03)
number of electron 325.9999961 magnetization
augmentation part 9.2273707 magnetization
Broyden mixing:
rms(total) = 0.34486E-01 rms(broyden)= 0.34485E-01
rms(prec ) = 0.40031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
2.9188 2.2775 2.2775 0.9523 0.9523 0.7698 0.7698 0.8248 0.6542 0.6542
0.4396 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38967.14584197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39063412
PAW double counting = 34854.39732273 -34184.96179762
entropy T*S EENTRO = -0.07207948
eigenvalues EBANDS = -2603.13862701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72484816 eV
energy without entropy = -445.65276868 energy(sigma->0) = -445.70082166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2726120E-02 (-0.6640991E-03)
number of electron 325.9999961 magnetization
augmentation part 9.2453010 magnetization
Broyden mixing:
rms(total) = 0.33498E-01 rms(broyden)= 0.33091E-01
rms(prec ) = 0.38810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
3.1850 2.3376 2.3376 0.9159 0.9159 1.0211 0.8406 0.8406 0.8991 0.6479
0.6479 0.4396 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38967.05057416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39741522
PAW double counting = 34842.98646846 -34173.55309998
entropy T*S EENTRO = -0.07365972
eigenvalues EBANDS = -2603.23966519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72757428 eV
energy without entropy = -445.65391456 energy(sigma->0) = -445.70302104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1397061E-02 (-0.2457260E-03)
number of electron 325.9999961 magnetization
augmentation part 9.2359818 magnetization
Broyden mixing:
rms(total) = 0.41082E-02 rms(broyden)= 0.36803E-02
rms(prec ) = 0.52026E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
3.1773 2.5289 2.5289 1.2220 1.2220 0.9621 0.9621 0.7496 0.7496 0.7794
0.6733 0.6733 0.4403 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38966.55084853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39325503
PAW double counting = 34830.79323678 -34161.35985378
entropy T*S EENTRO = -0.07340610
eigenvalues EBANDS = -2603.73689581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72897134 eV
energy without entropy = -445.65556524 energy(sigma->0) = -445.70450264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2226141E-02 (-0.8804311E-04)
number of electron 325.9999961 magnetization
augmentation part 9.2398295 magnetization
Broyden mixing:
rms(total) = 0.54306E-02 rms(broyden)= 0.54272E-02
rms(prec ) = 0.65296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
4.1074 2.4858 2.1502 2.1502 0.9549 0.9549 0.9878 0.9878 0.7821 0.7821
0.6847 0.6847 0.6863 0.4401 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38966.06672603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37958768
PAW double counting = 34832.22703192 -34162.79322625
entropy T*S EENTRO = -0.07306813
eigenvalues EBANDS = -2604.21033775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73119748 eV
energy without entropy = -445.65812935 energy(sigma->0) = -445.70684144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1042999E-02 (-0.3135978E-04)
number of electron 325.9999961 magnetization
augmentation part 9.2365853 magnetization
Broyden mixing:
rms(total) = 0.64200E-02 rms(broyden)= 0.63676E-02
rms(prec ) = 0.72959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
4.5599 2.4726 2.4726 2.3140 1.1670 1.1670 1.0717 1.0717 0.3086 0.7822
0.7822 0.4402 0.6801 0.6801 0.7782 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38965.95148826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38783380
PAW double counting = 34831.66495002 -34162.23163937
entropy T*S EENTRO = -0.07293342
eigenvalues EBANDS = -2604.33450432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73224048 eV
energy without entropy = -445.65930706 energy(sigma->0) = -445.70792934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5577318E-03 (-0.1982552E-04)
number of electron 325.9999961 magnetization
augmentation part 9.2358547 magnetization
Broyden mixing:
rms(total) = 0.33528E-02 rms(broyden)= 0.33512E-02
rms(prec ) = 0.39247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
5.2768 3.0805 2.3173 2.1541 1.1469 1.1469 1.0098 1.0098 0.8276 0.8276
0.3086 0.4402 0.8056 0.8056 0.6855 0.6855 0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38965.94031080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39348638
PAW double counting = 34842.35113067 -34172.91820046
entropy T*S EENTRO = -0.07295238
eigenvalues EBANDS = -2604.35149270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73279821 eV
energy without entropy = -445.65984583 energy(sigma->0) = -445.70848075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2449386E-03 (-0.1456441E-04)
number of electron 325.9999961 magnetization
augmentation part 9.2388847 magnetization
Broyden mixing:
rms(total) = 0.68504E-02 rms(broyden)= 0.68069E-02
rms(prec ) = 0.78185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
5.9863 2.9382 2.3795 2.1507 1.0478 1.0478 1.2123 1.2123 0.9908 0.9908
0.7883 0.7883 0.3086 0.4402 0.8097 0.6920 0.6920 0.6338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38965.83484114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38736146
PAW double counting = 34843.34620006 -34173.91268016
entropy T*S EENTRO = -0.07315070
eigenvalues EBANDS = -2604.45147375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73304315 eV
energy without entropy = -445.65989245 energy(sigma->0) = -445.70865958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1184050E-03 (-0.8785211E-05)
number of electron 325.9999961 magnetization
augmentation part 9.2372790 magnetization
Broyden mixing:
rms(total) = 0.79428E-03 rms(broyden)= 0.70274E-03
rms(prec ) = 0.79664E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
6.3604 3.1420 2.4082 1.9077 1.9077 0.9979 0.9979 0.9272 0.9272 0.9988
0.9988 0.7988 0.7988 0.3086 0.4402 0.6946 0.6946 0.7633 0.6520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38965.78606393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38813307
PAW double counting = 34842.05661127 -34172.62360610
entropy T*S EENTRO = -0.07316944
eigenvalues EBANDS = -2604.50060751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73316155 eV
energy without entropy = -445.65999211 energy(sigma->0) = -445.70877174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.9267374E-04 (-0.1425420E-05)
number of electron 325.9999961 magnetization
augmentation part 9.2376547 magnetization
Broyden mixing:
rms(total) = 0.14896E-02 rms(broyden)= 0.14891E-02
rms(prec ) = 0.17066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
6.7214 3.0878 2.3104 2.3104 1.8027 1.0570 1.0570 1.2261 1.0187 1.0187
1.0081 0.3086 0.7876 0.7876 0.4402 0.7911 0.7911 0.6970 0.6970 0.6437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38965.76808150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38728403
PAW double counting = 34843.11597105 -34173.68299909
entropy T*S EENTRO = -0.07319485
eigenvalues EBANDS = -2604.51777495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73325423 eV
energy without entropy = -445.66005938 energy(sigma->0) = -445.70885594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6505605E-04 (-0.9762734E-06)
number of electron 325.9999961 magnetization
augmentation part 9.2372833 magnetization
Broyden mixing:
rms(total) = 0.55250E-03 rms(broyden)= 0.53432E-03
rms(prec ) = 0.62513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
7.3042 3.2998 2.4104 2.4104 1.8169 1.3647 1.3647 1.0571 1.0571 0.9838
0.9838 0.3086 0.8018 0.8018 0.4402 0.8053 0.8053 0.7918 0.6973 0.6973
0.6422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38965.73277738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38660933
PAW double counting = 34842.21436325 -34172.78084211
entropy T*S EENTRO = -0.07313784
eigenvalues EBANDS = -2604.55307560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73331928 eV
energy without entropy = -445.66018144 energy(sigma->0) = -445.70894000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3679919E-04 (-0.3988085E-06)
number of electron 325.9999961 magnetization
augmentation part 9.2374623 magnetization
Broyden mixing:
rms(total) = 0.37968E-03 rms(broyden)= 0.37779E-03
rms(prec ) = 0.43466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
7.5252 3.1814 2.8506 2.4796 1.7088 1.3083 1.3083 1.0793 1.0793 1.0434
1.0434 0.3086 0.4402 0.7970 0.7970 0.9171 0.9171 0.8958 0.6973 0.6973
0.6513 0.7297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38965.73729207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38763553
PAW double counting = 34842.61011429 -34173.17693209
entropy T*S EENTRO = -0.07312809
eigenvalues EBANDS = -2604.54929473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73335608 eV
energy without entropy = -445.66022799 energy(sigma->0) = -445.70898005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2132204E-04 (-0.1245288E-06)
number of electron 325.9999961 magnetization
augmentation part 9.2373344 magnetization
Broyden mixing:
rms(total) = 0.14385E-03 rms(broyden)= 0.14268E-03
rms(prec ) = 0.16295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
7.6899 3.4764 2.8005 2.5141 1.7784 1.7784 1.3121 1.3121 1.1365 1.1365
0.3086 0.9887 0.9887 0.4402 0.7993 0.7993 0.6978 0.6978 0.8449 0.8449
0.8019 0.8019 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38965.72844745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38769670
PAW double counting = 34841.96458387 -34172.53151681
entropy T*S EENTRO = -0.07313034
eigenvalues EBANDS = -2604.55810445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73337740 eV
energy without entropy = -445.66024707 energy(sigma->0) = -445.70900063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1402994E-04 (-0.1609161E-06)
number of electron 325.9999961 magnetization
augmentation part 9.2372323 magnetization
Broyden mixing:
rms(total) = 0.47368E-03 rms(broyden)= 0.47230E-03
rms(prec ) = 0.53745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
7.6623 3.7460 2.6836 2.6836 1.7638 1.7638 1.3652 1.3652 1.0966 1.0966
0.3086 1.0071 1.0071 0.4402 0.8021 0.8021 0.8605 0.8605 0.8984 0.8984
0.6970 0.6970 0.7275 0.6497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38965.71291107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38733615
PAW double counting = 34841.76336592 -34172.33028050
entropy T*S EENTRO = -0.07312692
eigenvalues EBANDS = -2604.57331608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73339143 eV
energy without entropy = -445.66026451 energy(sigma->0) = -445.70901579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5181104E-05 (-0.6804084E-07)
number of electron 325.9999961 magnetization
augmentation part 9.2372323 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24281.92366687
-Hartree energ DENC = -38965.70942030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38734263
PAW double counting = 34841.76528794 -34172.33209216
entropy T*S EENTRO = -0.07313519
eigenvalues EBANDS = -2604.57692062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73339662 eV
energy without entropy = -445.66026143 energy(sigma->0) = -445.70901822
--------------------------------------------------------------------------------------------------------
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 -89.9101 2 -89.9131 3 -89.9043 4 -89.8984 5 -90.0209
6 -90.0184 7 -89.7872 8 -90.2574 9 -89.7729 10 -90.2494
11 -89.7650 12 -89.8785 13 -89.9210 14 -89.9128 15 -90.0070
16 -90.2217 17 -90.1969 18 -89.8917 19 -90.2400 20 -89.9511
21 -90.2561 22 -89.9104 23 -89.9126 24 -89.9106 25 -89.8828
26 -89.9923 27 -90.1475 28 -89.7896 29 -90.2571 30 -89.8210
31 -90.2547 32 -89.8759 33 -89.9294 34 -89.8907 35 -89.9620
36 -90.2076 37 -90.3312 38 -89.8924 39 -90.2408 40 -89.9584
41 -90.2523 42 -90.0935 43 -76.2714 44 -76.8288 45 -77.0281
46 -77.0293 47 -76.8033 48 -76.3986 49 -77.0319 50 -77.0379
51 -76.3675 52 -76.8559 53 -77.0245 54 -77.0314 55 -76.8143
56 -76.6010 57 -77.0329 58 -77.0259 59 -40.0173 60 -40.3425
61 -40.3682 62 -39.9086 63 -39.6605 64 -40.3650 65 -40.3411
66 -39.9609 67 -40.0111 68 -40.3507 69 -40.3662 70 -39.8847
71 -40.3668 72 -40.3343 73 -37.2399 74 -68.0823 75 -80.3171
76 -79.4292 77 -80.3309 78 -79.8692 79 -77.7228 80 -79.4678
E-fermi : -0.9362 XC(G=0): -5.5255 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7668 2.00000
2 -24.2855 2.00000
3 -24.2488 2.00000
4 -23.6531 2.00000
5 -23.0665 2.00000
6 -21.8404 2.00000
7 -21.7692 2.00000
8 -21.7258 2.00000
9 -21.6778 2.00000
10 -21.2415 2.00000
11 -21.2398 2.00000
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13 -21.2318 2.00000
14 -21.0930 2.00000
15 -21.0344 2.00000
16 -20.8025 2.00000
17 -20.7423 2.00000
18 -20.6647 2.00000
19 -20.5886 2.00000
20 -20.5838 2.00000
21 -20.4621 2.00000
22 -20.2800 2.00000
23 -15.0595 2.00000
24 -12.4188 2.00000
25 -11.7295 2.00000
26 -11.4178 2.00000
27 -11.3474 2.00000
28 -11.0140 2.00000
29 -10.9314 2.00000
30 -10.7951 2.00000
31 -10.6349 2.00000
32 -10.4825 2.00000
33 -10.4642 2.00000
34 -10.3646 2.00000
35 -10.3394 2.00000
36 -10.2770 2.00000
37 -10.1728 2.00000
38 -10.1112 2.00000
39 -10.1108 2.00000
40 -10.0537 2.00000
41 -9.7477 2.00000
42 -9.7071 2.00000
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44 -9.6351 2.00000
45 -9.5418 2.00000
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49 -9.1013 2.00000
50 -8.8928 2.00000
51 -8.8839 2.00000
52 -8.7342 2.00000
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55 -8.3601 2.00000
56 -8.1426 2.00000
57 -7.9216 2.00000
58 -7.8870 2.00000
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60 -7.7711 2.00000
61 -7.7009 2.00000
62 -7.6494 2.00000
63 -7.5539 2.00000
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65 -7.1808 2.00000
66 -7.0784 2.00000
67 -7.0291 2.00000
68 -6.9688 2.00000
69 -6.9123 2.00000
70 -6.9048 2.00000
71 -6.8256 2.00000
72 -6.6985 2.00000
73 -6.6485 2.00000
74 -6.6027 2.00000
75 -6.4722 2.00000
76 -6.3517 2.00000
77 -6.3171 2.00000
78 -6.3021 2.00000
79 -6.1612 2.00000
80 -5.9177 2.00000
81 -5.8992 2.00000
82 -5.8735 2.00000
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84 -5.7555 2.00000
85 -5.6888 2.00000
86 -5.6276 2.00000
87 -5.5776 2.00000
88 -5.5591 2.00000
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91 -5.2163 2.00000
92 -5.1554 2.00000
93 -5.1185 2.00000
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95 -5.0541 2.00000
96 -5.0500 2.00000
97 -4.9822 2.00000
98 -4.9093 2.00000
99 -4.8400 2.00000
100 -4.7952 2.00000
101 -4.7789 2.00000
102 -4.7586 2.00000
103 -4.7226 2.00000
104 -4.6920 2.00000
105 -4.6678 2.00000
106 -4.6622 2.00000
107 -4.6093 2.00000
108 -4.5552 2.00000
109 -4.5094 2.00000
110 -4.4887 2.00000
111 -4.4416 2.00000
112 -4.3705 2.00000
113 -4.3046 2.00000
114 -4.2592 2.00000
115 -4.2503 2.00000
116 -4.2127 2.00000
117 -4.1693 2.00000
118 -4.1546 2.00000
119 -4.0904 2.00000
120 -4.0290 2.00000
121 -3.9801 2.00000
122 -3.9155 2.00000
123 -3.8360 2.00000
124 -3.8014 2.00000
125 -3.7393 2.00000
126 -3.7256 2.00000
127 -3.6909 2.00000
128 -3.6382 2.00000
129 -3.5720 2.00000
130 -3.5487 2.00000
131 -3.5347 2.00000
132 -3.5215 2.00000
133 -3.4794 2.00000
134 -3.4042 2.00000
135 -3.2434 2.00000
136 -3.2077 2.00000
137 -2.9007 2.00000
138 -2.6883 2.00000
139 -2.6665 2.00000
140 -2.6043 2.00000
141 -2.4849 2.00000
142 -2.4139 2.00000
143 -2.3915 2.00000
144 -2.3547 2.00000
145 -2.3514 2.00000
146 -2.3016 2.00000
147 -2.2904 2.00000
148 -2.2709 2.00000
149 -2.2442 2.00000
150 -2.1691 2.00000
151 -2.1000 2.00000
152 -2.0210 2.00000
153 -2.0075 2.00000
154 -1.9443 2.00000
155 -1.9405 2.00000
156 -1.9041 2.00000
157 -1.8612 2.00000
158 -1.7898 2.00000
159 -1.6523 2.00001
160 -1.5001 2.00050
161 -1.0978 1.98406
162 -0.9775 1.34146
163 -0.9495 1.11190
164 -0.6437 -0.05854
165 0.2522 -0.00000
166 0.5708 -0.00000
167 0.5813 -0.00000
168 0.6412 -0.00000
169 0.6446 -0.00000
170 0.6552 -0.00000
171 0.8214 -0.00000
172 0.8685 -0.00000
173 0.9098 -0.00000
174 0.9261 -0.00000
175 1.0369 -0.00000
176 1.1174 -0.00000
177 1.1805 -0.00000
178 1.3074 -0.00000
179 1.5449 -0.00000
180 1.5653 -0.00000
181 1.6556 -0.00000
182 1.6678 -0.00000
183 1.9980 -0.00000
184 2.0143 -0.00000
185 2.0777 -0.00000
186 2.1568 -0.00000
187 2.1877 -0.00000
188 2.2475 -0.00000
189 2.3359 -0.00000
190 2.3721 -0.00000
191 2.4104 -0.00000
192 2.4255 -0.00000
193 2.4638 -0.00000
194 2.4972 -0.00000
195 2.5685 -0.00000
196 2.7209 -0.00000
197 2.7472 -0.00000
198 2.8038 -0.00000
199 2.9426 -0.00000
200 3.0095 -0.00000
201 3.1045 -0.00000
202 3.1178 -0.00000
203 3.1349 -0.00000
204 3.1730 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7655 2.00000
2 -24.2831 2.00000
3 -24.2507 2.00000
4 -23.6533 2.00000
5 -23.0651 2.00000
6 -21.8395 2.00000
7 -21.6132 2.00000
8 -21.6103 2.00000
9 -21.5797 2.00000
10 -21.5773 2.00000
11 -21.5120 2.00000
12 -21.4829 2.00000
13 -20.9225 2.00000
14 -20.9202 2.00000
15 -20.8834 2.00000
16 -20.8805 2.00000
17 -20.6573 2.00000
18 -20.6557 2.00000
19 -20.6452 2.00000
20 -20.5977 2.00000
21 -20.5499 2.00000
22 -20.2805 2.00000
23 -15.0585 2.00000
24 -11.8885 2.00000
25 -11.8862 2.00000
26 -11.2574 2.00000
27 -11.2388 2.00000
28 -11.0102 2.00000
29 -11.0027 2.00000
30 -10.8857 2.00000
31 -10.8788 2.00000
32 -10.7435 2.00000
33 -10.6984 2.00000
34 -10.5850 2.00000
35 -10.5463 2.00000
36 -10.3643 2.00000
37 -10.3560 2.00000
38 -10.3297 2.00000
39 -10.3268 2.00000
40 -9.7888 2.00000
41 -9.7521 2.00000
42 -9.6518 2.00000
43 -9.6371 2.00000
44 -9.5897 2.00000
45 -9.4979 2.00000
46 -9.4568 2.00000
47 -9.4503 2.00000
48 -9.3753 2.00000
49 -9.2797 2.00000
50 -8.7387 2.00000
51 -8.6943 2.00000
52 -8.6054 2.00000
53 -8.5257 2.00000
54 -8.5083 2.00000
55 -8.4266 2.00000
56 -8.2779 2.00000
57 -8.0991 2.00000
58 -7.7466 2.00000
59 -7.6746 2.00000
60 -7.5982 2.00000
61 -7.5875 2.00000
62 -7.4995 2.00000
63 -7.4390 2.00000
64 -7.3027 2.00000
65 -7.0785 2.00000
66 -6.9265 2.00000
67 -6.8609 2.00000
68 -6.7752 2.00000
69 -6.7282 2.00000
70 -6.6670 2.00000
71 -6.5430 2.00000
72 -6.4741 2.00000
73 -6.4008 2.00000
74 -6.2551 2.00000
75 -6.1030 2.00000
76 -6.0538 2.00000
77 -6.0087 2.00000
78 -5.9839 2.00000
79 -5.8698 2.00000
80 -5.8554 2.00000
81 -5.8346 2.00000
82 -5.7244 2.00000
83 -5.6354 2.00000
84 -5.5235 2.00000
85 -5.5207 2.00000
86 -5.4678 2.00000
87 -5.4594 2.00000
88 -5.4263 2.00000
89 -5.4147 2.00000
90 -5.3784 2.00000
91 -5.2940 2.00000
92 -5.2796 2.00000
93 -5.2442 2.00000
94 -5.2280 2.00000
95 -5.1396 2.00000
96 -5.0791 2.00000
97 -5.0457 2.00000
98 -5.0236 2.00000
99 -4.9869 2.00000
100 -4.9523 2.00000
101 -4.9254 2.00000
102 -4.8406 2.00000
103 -4.8148 2.00000
104 -4.7384 2.00000
105 -4.6917 2.00000
106 -4.6539 2.00000
107 -4.6023 2.00000
108 -4.5602 2.00000
109 -4.5582 2.00000
110 -4.5195 2.00000
111 -4.4761 2.00000
112 -4.3898 2.00000
113 -4.3848 2.00000
114 -4.3539 2.00000
115 -4.2904 2.00000
116 -4.2608 2.00000
117 -4.2400 2.00000
118 -4.1824 2.00000
119 -4.1673 2.00000
120 -4.0716 2.00000
121 -4.0199 2.00000
122 -3.9828 2.00000
123 -3.9650 2.00000
124 -3.9325 2.00000
125 -3.9034 2.00000
126 -3.8455 2.00000
127 -3.8392 2.00000
128 -3.7822 2.00000
129 -3.6799 2.00000
130 -3.6650 2.00000
131 -3.5691 2.00000
132 -3.4056 2.00000
133 -3.3844 2.00000
134 -3.3764 2.00000
135 -3.3264 2.00000
136 -3.2941 2.00000
137 -3.2803 2.00000
138 -3.1559 2.00000
139 -3.1257 2.00000
140 -3.0862 2.00000
141 -3.0451 2.00000
142 -2.9748 2.00000
143 -2.9591 2.00000
144 -2.8694 2.00000
145 -2.6599 2.00000
146 -2.5850 2.00000
147 -2.3958 2.00000
148 -2.3882 2.00000
149 -2.2826 2.00000
150 -2.2610 2.00000
151 -2.2216 2.00000
152 -2.1917 2.00000
153 -2.1062 2.00000
154 -2.0931 2.00000
155 -2.0270 2.00000
156 -1.9449 2.00000
157 -1.9389 2.00000
158 -1.9206 2.00000
159 -1.8885 2.00000
160 -1.8595 2.00000
161 -1.8311 2.00000
162 -1.7282 2.00000
163 -1.6913 2.00000
164 -0.9530 1.14174
165 0.3290 -0.00000
166 0.3478 -0.00000
167 0.7832 -0.00000
168 0.7950 -0.00000
169 1.4654 -0.00000
170 1.5118 -0.00000
171 1.5563 -0.00000
172 1.5693 -0.00000
173 1.5945 -0.00000
174 1.6109 -0.00000
175 1.7159 -0.00000
176 1.7373 -0.00000
177 1.8941 -0.00000
178 1.9250 -0.00000
179 2.1451 -0.00000
180 2.1641 -0.00000
181 2.1804 -0.00000
182 2.2099 -0.00000
183 2.2957 -0.00000
184 2.3087 -0.00000
185 2.3171 -0.00000
186 2.3449 -0.00000
187 2.3557 -0.00000
188 2.4045 -0.00000
189 2.5205 -0.00000
190 2.5524 -0.00000
191 2.5846 -0.00000
192 2.6195 -0.00000
193 2.7308 -0.00000
194 2.7973 -0.00000
195 3.2459 -0.00000
196 3.2614 -0.00000
197 3.3397 -0.00000
198 3.3836 -0.00000
199 3.4247 -0.00000
200 3.4347 -0.00000
201 3.4703 -0.00000
202 3.4885 -0.00000
203 3.5622 -0.00000
204 3.5945 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7662 2.00000
2 -24.2852 2.00000
3 -24.2484 2.00000
4 -23.6528 2.00000
5 -23.0658 2.00000
6 -21.8399 2.00000
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8 -21.7436 2.00000
9 -21.6776 2.00000
10 -21.2408 2.00000
11 -21.2398 2.00000
12 -21.2379 2.00000
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14 -21.0929 2.00000
15 -21.0344 2.00000
16 -20.7792 2.00000
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19 -20.5884 2.00000
20 -20.5734 2.00000
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25 -12.1413 2.00000
26 -11.5240 2.00000
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32 -10.3941 2.00000
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100 -4.8503 2.00000
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102 -4.7908 2.00000
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106 -4.6206 2.00000
107 -4.6000 2.00000
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118 -4.0242 2.00000
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120 -3.9676 2.00000
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122 -3.7818 2.00000
123 -3.7034 2.00000
124 -3.6860 2.00000
125 -3.6167 2.00000
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128 -3.5032 2.00000
129 -3.4980 2.00000
130 -3.4747 2.00000
131 -3.4389 2.00000
132 -3.4141 2.00000
133 -3.3981 2.00000
134 -3.2128 2.00000
135 -3.1775 2.00000
136 -3.0245 2.00000
137 -3.0009 2.00000
138 -2.9211 2.00000
139 -2.8865 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30480.19276-36191.01630 29992.68146 44.00448 78.30070 -31.91344
Hartree 34870.19762-29799.16512 33894.63308 2.08564 83.34129 0.69110
E(xc) -1328.51683 -1330.14124 -1327.88320 0.24304 -0.07115 -0.30261
Local -69608.76665 61722.29105-68107.65887 -44.26385 -166.27117 20.89719
n-local 889.30882 908.74156 909.04937 -0.75667 -0.09341 3.69976
augment -22.21323 -20.79145 -24.31270 -0.28180 0.10016 1.12671
Kinetic 4570.78748 4547.04353 4503.77984 -3.31783 4.96388 5.83952
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4533701 -18.4813134 -15.1543736 -2.2869803 0.2702876 0.0382354
in kB -3.3923867 -14.0782734 -11.5439531 -1.7421237 0.2058936 0.0291261
external PRESSURE = -9.6715377 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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0.402E+02 -.885E+02 0.310E+02 -.453E+02 0.896E+02 -.355E+02 0.510E+01 -.108E+01 0.444E+01 0.139E-03 -.262E-03 0.119E-03
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.815E+00 -.468E+01 0.186E-04 0.160E-03 -.281E-05
-.418E+02 0.111E+03 0.314E+02 0.471E+02 -.112E+03 -.361E+02 -.531E+01 0.869E+00 0.471E+01 0.319E-04 0.422E-04 -.305E-04
0.394E+02 -.857E+02 -.280E+02 -.443E+02 0.868E+02 0.323E+02 0.493E+01 -.102E+01 -.431E+01 -.200E-03 -.241E-03 0.153E-03
0.957E+01 -.107E+03 0.143E+02 -.952E+01 0.112E+03 -.204E+02 0.483E-01 -.466E+01 0.578E+01 -.101E-03 -.134E-03 -.112E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 -.205E-04 0.478E-04 -.442E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.920E+00 0.463E+01 -.385E-05 0.159E-03 0.160E-04
-.237E+02 -.124E+03 0.226E+02 0.284E+02 0.130E+03 -.228E+02 -.474E+01 -.629E+01 0.115E+00 -.491E-04 -.292E-03 -.338E-05
0.384E+02 -.858E+02 0.298E+02 -.436E+02 0.868E+02 -.341E+02 0.525E+01 -.105E+01 0.428E+01 0.156E-03 -.263E-03 0.118E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.830E+00 -.470E+01 0.186E-04 0.154E-03 -.343E-05
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.530E+01 0.887E+00 0.470E+01 0.234E-04 0.419E-04 -.293E-04
0.316E+02 -.849E+02 -.313E+02 -.364E+02 0.858E+02 0.356E+02 0.474E+01 -.915E+00 -.433E+01 -.202E-03 -.252E-03 0.175E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.863E+00 -.470E+01 -.196E-05 0.428E-04 0.105E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.859E+00 0.466E+01 -.254E-05 0.158E-03 0.941E-05
0.632E+00 -.602E+02 0.110E+02 -.465E+00 0.552E+02 -.120E+02 -.198E+00 0.598E+01 0.110E+01 -.281E-04 0.308E-03 0.790E-05
0.996E+01 -.602E+03 -.484E+02 -.138E+02 0.616E+03 0.460E+02 0.350E+01 -.143E+02 0.316E+01 -.267E-03 -.180E-04 -.554E-04
-.207E+03 -.826E+03 -.605E+02 0.252E+03 0.841E+03 0.542E+02 -.449E+02 -.152E+02 0.629E+01 0.151E-02 -.434E-03 0.297E-03
0.131E+03 -.874E+03 0.348E+03 -.146E+03 0.896E+03 -.386E+03 0.136E+02 -.218E+02 0.377E+02 -.860E-03 -.746E-03 -.526E-03
0.517E+02 -.807E+03 -.326E+03 -.640E+02 0.822E+03 0.369E+03 0.123E+02 -.145E+02 -.436E+02 0.308E-03 -.880E-03 0.105E-02
0.191E+03 -.776E+03 -.358E+02 -.215E+03 0.789E+03 0.438E+02 0.238E+02 -.126E+02 -.785E+01 -.155E-02 -.999E-03 -.272E-03
0.150E+02 -.817E+03 -.318E+02 -.168E+02 0.860E+03 0.392E+02 0.176E+01 -.441E+02 -.754E+01 -.161E-03 0.131E-02 0.168E-03
-.252E+03 -.680E+03 0.242E+03 0.284E+03 0.686E+03 -.258E+03 -.313E+02 -.728E+01 0.158E+02 0.507E-03 -.168E-02 -.178E-02
-----------------------------------------------------------------------------------------------
-.840E+02 0.772E+02 0.368E+02 -.341E-12 -.568E-12 0.568E-13 0.840E+02 -.771E+02 -.367E+02 -.103E-02 -.195E-01 -.569E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51057 7.80322 0.67438 0.002088 0.003827 0.011904
6.51617 9.76073 4.81386 -0.002049 0.002371 0.003095
0.76274 7.79461 2.08404 0.002863 -0.001343 -0.003492
0.76495 9.71680 3.44188 -0.001137 0.009822 -0.001686
6.59547 13.75917 4.76945 0.021895 -0.052626 -0.108477
0.78914 13.61931 3.29745 -0.001018 -0.013744 0.054155
6.48814 11.63207 0.72396 0.008473 0.013827 0.001399
6.48300 5.82950 4.79299 0.001632 -0.002405 -0.004246
0.76065 11.61698 2.07893 0.004110 0.008363 0.002802
0.73352 5.80917 3.39842 -0.000470 -0.004181 0.000588
2.65685 16.59293 5.62882 -0.330318 0.689303 0.190299
6.51665 7.81089 6.12455 -0.000889 -0.002589 0.004201
6.50958 9.74798 10.17523 -0.013992 0.001047 0.005439
0.76570 7.84675 7.53162 0.001205 0.004548 -0.015181
0.77283 9.84087 8.81328 0.002327 -0.005700 0.004084
6.53684 13.62012 10.30458 -0.017716 -0.020438 -0.004133
0.80157 13.75924 8.88861 -0.018914 -0.560454 0.200830
6.52634 11.76459 6.06884 -0.012809 -0.001100 -0.007342
6.48281 5.81011 10.21385 0.004870 -0.000006 -0.002419
0.77809 11.82054 7.48006 -0.002759 0.011550 -0.012054
0.73710 5.84201 8.83144 -0.001038 -0.002118 0.004321
2.68003 7.80431 0.67628 0.001505 0.002785 0.010495
2.68551 9.74132 4.80502 -0.000584 0.008351 -0.012537
4.59608 7.81038 2.08472 -0.000336 0.004062 -0.011296
4.60426 9.73590 3.44419 0.003622 0.005522 0.009378
2.67320 13.67574 4.72795 -0.016807 -0.080028 -0.162914
4.64549 13.76910 3.40697 0.053228 -0.157019 -0.010104
2.71868 11.62506 0.75072 -0.004950 0.014472 0.009280
2.64766 5.81891 4.79174 0.000815 -0.001008 -0.003708
4.61606 11.70460 2.17922 -0.005990 -0.018849 0.006266
4.56565 5.82403 3.40161 0.005315 -0.004650 0.002932
2.67501 7.79762 6.12152 0.001957 0.002457 0.008307
2.69549 9.75197 10.18255 -0.000612 0.000661 0.003388
4.59462 7.82240 7.51589 0.000882 -0.002275 -0.005594
4.60169 9.80193 8.79789 -0.003914 0.013520 0.007982
2.71787 13.60658 10.33651 -0.007224 -0.013027 -0.010592
4.60596 13.72187 8.86741 0.028504 -0.012914 0.026527
2.69360 11.72794 6.07272 0.025465 -0.001735 0.002092
2.65291 5.81119 10.21600 0.008535 -0.005638 -0.005011
4.61014 11.78037 7.48077 0.005038 -0.001571 0.013823
4.56726 5.82917 8.82803 0.002614 -0.003804 0.001989
4.53755 16.78854 8.03108 0.166080 -0.113938 0.199553
2.42915 14.91446 5.75968 0.492495 0.336478 -0.238265
0.86743 14.93441 2.25623 0.010362 -0.013563 -0.001705
2.56617 4.51110 5.85405 0.000584 -0.003593 0.001494
0.64828 4.49808 2.34030 0.000685 -0.003274 -0.003409
2.78697 14.93499 0.50672 0.010251 -0.002784 -0.005745
0.83849 15.28647 8.45696 -0.002864 0.524878 0.074514
2.56675 4.50708 0.44472 -0.000523 -0.003390 0.002720
0.65245 4.56282 7.73576 -0.000985 0.003055 -0.005757
6.70603 14.96693 5.86413 -0.006539 0.046537 0.086424
4.73856 14.97482 2.25019 -0.043091 0.075962 0.090957
6.39556 4.52544 5.85959 0.001988 -0.002815 -0.000427
4.48348 4.51558 2.33990 0.002244 -0.001313 -0.001852
6.60565 14.95139 0.47230 -0.001279 -0.004855 -0.012954
4.56470 15.12633 8.04990 -0.011574 -0.010497 -0.016591
6.39807 4.50617 0.44276 0.001018 -0.000164 0.002110
4.48137 4.54312 7.74066 -0.000018 -0.002792 -0.004855
0.10108 15.05599 1.60896 0.000411 0.001919 0.011544
7.15530 4.44244 6.51201 0.001724 0.000843 -0.000345
1.40661 4.40822 1.68856 0.002896 -0.001626 -0.000039
2.01917 15.05021 1.16122 -0.007540 0.001437 0.005317
0.83562 15.88313 7.66452 0.100422 0.073166 -0.290956
7.15643 4.41371 1.09443 0.002680 -0.002707 -0.001453
1.41473 4.46443 7.08785 0.002308 -0.001601 0.001377
7.31477 15.74198 5.82276 -0.007607 0.021180 -0.073433
3.95085 15.09242 1.62861 -0.014452 -0.000785 -0.000576
3.32423 4.42648 6.50772 0.004116 -0.000264 -0.001510
5.24207 4.42303 1.68866 0.001358 -0.001006 -0.001359
5.84918 15.05321 1.14638 0.006695 0.009129 -0.006389
3.32544 4.41786 1.09634 0.000129 0.000436 -0.000243
5.24230 4.45350 7.08995 0.002489 -0.003765 0.000084
3.38364 19.04295 7.00530 -0.031580 0.952859 0.142390
3.48631 17.41589 6.88450 -0.362490 0.294837 0.785039
6.04976 17.24605 7.82472 0.032482 0.030774 -0.054178
2.10388 17.28848 4.29757 -0.995334 0.104230 -0.552305
4.13553 17.22635 9.51320 -0.051686 0.026489 0.070866
1.08190 16.78592 6.36632 -0.150107 -0.042300 0.196486
3.34795 20.03372 7.17871 0.020374 -0.968937 -0.164971
4.17080 16.67485 4.90756 1.080461 -1.145509 -0.436347
-----------------------------------------------------------------------------------
total drift: 0.030273 -0.015608 0.100409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7333966160 eV
energy without entropy= -445.6602614255 energy(sigma->0) = -445.70901822
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.173 1.797
6 0.712 0.923 0.152 1.787
7 0.727 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 0.603 0.922 0.487 2.012
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 0.709 0.913 0.197 1.818
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 0.927 0.177 1.811
27 0.712 0.901 0.152 1.765
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 0.904 0.154 1.776
37 0.707 0.900 0.175 1.782
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 0.958 0.487 2.076
43 1.247 2.945 0.006 4.199
44 1.247 2.937 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 2.975 0.008 4.221
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.951 0.009 4.202
52 1.246 2.942 0.009 4.197
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 0.135 0.006 0.000 0.142
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 0.147
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 0.125 0.006 0.000 0.131
74 1.014 2.077 0.007 3.098
75 1.474 3.750 0.006 5.230
76 1.473 3.761 0.006 5.240
77 1.474 3.749 0.006 5.229
78 1.471 3.746 0.003 5.220
79 1.472 3.729 0.006 5.207
80 1.479 3.728 0.005 5.211
--------------------------------------------------
tot 61.81 110.40 5.08 177.29
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 822.026
User time (sec): 820.026
System time (sec): 2.000
Elapsed time (sec): 822.114
Maximum memory used (kb): 1592684.
Average memory used (kb): N/A
Minor page faults: 181285
Major page faults: 0
Voluntary context switches: 8728