./iterations/neb0_image07_iter60_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 21:37:21
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.858 0.541 0.438- 51 1.65 6 2.36 18 2.37 27 2.37
6 0.104 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.38
7 0.852 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.195- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.346 0.662 0.517- 76 1.62 43 1.67 78 1.67 74 1.74 80 1.85
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.38 8 2.39
13 0.851 0.384 0.939- 7 2.34 1 2.36 15 2.36 35 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.38 12 2.38 21 2.39
15 0.100 0.388 0.811- 14 2.36 13 2.36 33 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.105 0.542 0.828- 48 1.67 36 2.34 16 2.35 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.694- 38 2.38 18 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.387 0.445- 32 2.36 4 2.36 25 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 31 2.38 1 2.38
25 0.599 0.384 0.319- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.358 0.542 0.433- 43 1.65 27 2.37 6 2.38 38 2.39
27 0.610 0.538 0.307- 52 1.68 30 2.35 26 2.37 5 2.37
28 0.352 0.458 0.068- 36 2.33 33 2.34 30 2.36 9 2.36
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.193- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.36 34 2.37 14 2.38 29 2.39
33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.352 0.536 0.954- 47 1.68 28 2.33 17 2.34 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 23 2.36 40 2.37 20 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.596 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.71
43 0.368 0.596 0.515- 26 1.65 11 1.67
44 0.111 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.048- 62 1.01 36 1.68
48 0.145 0.601 0.764- 63 0.98 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.177 0.216- 69 1.00 31 1.69
55 0.860 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.595 0.745- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.052 0.620 0.721- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.936 0.623 0.515- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.432 0.756 0.661- 79 0.97
74 0.443 0.688 0.649- 42 1.71 11 1.74
75 0.791 0.679 0.714- 42 1.60
76 0.303 0.681 0.378- 11 1.62
77 0.545 0.681 0.879- 42 1.60
78 0.139 0.667 0.564- 11 1.67
79 0.429 0.794 0.665- 73 0.97
80 0.570 0.686 0.489- 11 1.85
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)
0.849248800 0.307522400 0.063079960
0.849651620 0.385244830 0.444925840
0.099338820 0.307393590 0.193175020
0.099725510 0.383598150 0.318375810
0.857958290 0.540695490 0.438170250
0.104385870 0.538206620 0.307489360
0.852435460 0.459012070 0.064792020
0.845393580 0.229662390 0.442274140
0.100667910 0.458998860 0.194520260
0.095294210 0.228918340 0.313987600
0.345745620 0.661806440 0.517211810
0.849437360 0.307900170 0.564843030
0.850570820 0.384112040 0.938924500
0.099707990 0.309075390 0.694169080
0.100250520 0.387662190 0.811414260
0.850363810 0.537944720 0.948809990
0.104585090 0.542463360 0.827848280
0.851036310 0.463880320 0.563076080
0.845434160 0.228890590 0.942667440
0.100113720 0.466928850 0.693755150
0.095680130 0.230075540 0.814758370
0.349016420 0.307411990 0.062926360
0.349240180 0.386574640 0.445356310
0.598842200 0.307715160 0.193271930
0.599400480 0.384011430 0.318545120
0.357987490 0.541604830 0.433343190
0.609961590 0.538232260 0.307058780
0.351625680 0.458081690 0.068061780
0.345296970 0.229898470 0.442112440
0.603704050 0.459055290 0.193273540
0.595339770 0.229145730 0.313994780
0.348920520 0.308589620 0.563855270
0.349408710 0.384002320 0.939567680
0.598738800 0.308235740 0.693552210
0.599497030 0.386226190 0.812337010
0.351541690 0.536126270 0.953561010
0.598008490 0.539626930 0.824490770
0.349202450 0.465163080 0.563209600
0.345495250 0.228852230 0.942818060
0.599657960 0.464476620 0.692207710
0.595315280 0.229562580 0.814611840
0.595835650 0.659879970 0.744581130
0.368289930 0.596425350 0.514900330
0.110630760 0.589893270 0.210832310
0.334615390 0.178454690 0.540838390
0.084303720 0.177174370 0.216098940
0.365137080 0.588622010 0.047863820
0.145360770 0.601063540 0.764087330
0.334338100 0.177247150 0.041022560
0.084565300 0.179226520 0.714359570
0.863161320 0.591747340 0.533309930
0.615184130 0.590744580 0.212410000
0.834356460 0.178228860 0.541015070
0.584551230 0.177456120 0.215929290
0.860421010 0.590041420 0.044735790
0.596956780 0.595260030 0.745297740
0.834444120 0.177256520 0.040845310
0.584596520 0.178587270 0.714618350
0.010781910 0.593023740 0.150241290
0.933448090 0.175102550 0.601322530
0.183141490 0.173713080 0.155796900
0.263587360 0.594104610 0.105620940
0.051848520 0.619533220 0.720892300
0.933361610 0.173809020 0.101077090
0.183923970 0.175653550 0.654387250
0.935858130 0.622709370 0.514943510
0.513408560 0.594084700 0.153119290
0.433754660 0.174867090 0.600925940
0.683446970 0.174025380 0.155653300
0.760705560 0.594402190 0.105058470
0.433266680 0.173869240 0.101270560
0.683814400 0.175250780 0.654423360
0.431617190 0.755645120 0.661267590
0.442525780 0.687507260 0.649362650
0.790894770 0.678939580 0.714350300
0.302779110 0.681105970 0.378395030
0.545155740 0.680553540 0.879231770
0.139155380 0.666930070 0.563732260
0.429318590 0.794031680 0.664901070
0.570273350 0.685678130 0.489108350
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)
0.84924880 0.30752240 0.06307996
0.84965162 0.38524483 0.44492584
0.09933882 0.30739359 0.19317502
0.09972551 0.38359815 0.31837581
0.85795829 0.54069549 0.43817025
0.10438587 0.53820662 0.30748936
0.85243546 0.45901207 0.06479202
0.84539358 0.22966239 0.44227414
0.10066791 0.45899886 0.19452026
0.09529421 0.22891834 0.31398760
0.34574562 0.66180644 0.51721181
0.84943736 0.30790017 0.56484303
0.85057082 0.38411204 0.93892450
0.09970799 0.30907539 0.69416908
0.10025052 0.38766219 0.81141426
0.85036381 0.53794472 0.94880999
0.10458509 0.54246336 0.82784828
0.85103631 0.46388032 0.56307608
0.84543416 0.22889059 0.94266744
0.10011372 0.46692885 0.69375515
0.09568013 0.23007554 0.81475837
0.34901642 0.30741199 0.06292636
0.34924018 0.38657464 0.44535631
0.59884220 0.30771516 0.19327193
0.59940048 0.38401143 0.31854512
0.35798749 0.54160483 0.43334319
0.60996159 0.53823226 0.30705878
0.35162568 0.45808169 0.06806178
0.34529697 0.22989847 0.44211244
0.60370405 0.45905529 0.19327354
0.59533977 0.22914573 0.31399478
0.34892052 0.30858962 0.56385527
0.34940871 0.38400232 0.93956768
0.59873880 0.30823574 0.69355221
0.59949703 0.38622619 0.81233701
0.35154169 0.53612627 0.95356101
0.59800849 0.53962693 0.82449077
0.34920245 0.46516308 0.56320960
0.34549525 0.22885223 0.94281806
0.59965796 0.46447662 0.69220771
0.59531528 0.22956258 0.81461184
0.59583565 0.65987997 0.74458113
0.36828993 0.59642535 0.51490033
0.11063076 0.58989327 0.21083231
0.33461539 0.17845469 0.54083839
0.08430372 0.17717437 0.21609894
0.36513708 0.58862201 0.04786382
0.14536077 0.60106354 0.76408733
0.33433810 0.17724715 0.04102256
0.08456530 0.17922652 0.71435957
0.86316132 0.59174734 0.53330993
0.61518413 0.59074458 0.21241000
0.83435646 0.17822886 0.54101507
0.58455123 0.17745612 0.21592929
0.86042101 0.59004142 0.04473579
0.59695678 0.59526003 0.74529774
0.83444412 0.17725652 0.04084531
0.58459652 0.17858727 0.71461835
0.01078191 0.59302374 0.15024129
0.93344809 0.17510255 0.60132253
0.18314149 0.17371308 0.15579690
0.26358736 0.59410461 0.10562094
0.05184852 0.61953322 0.72089230
0.93336161 0.17380902 0.10107709
0.18392397 0.17565355 0.65438725
0.93585813 0.62270937 0.51494351
0.51340856 0.59408470 0.15311929
0.43375466 0.17486709 0.60092594
0.68344697 0.17402538 0.15565330
0.76070556 0.59440219 0.10505847
0.43326668 0.17386924 0.10127056
0.68381440 0.17525078 0.65442336
0.43161719 0.75564512 0.66126759
0.44252578 0.68750726 0.64936265
0.79089477 0.67893958 0.71435030
0.30277911 0.68110597 0.37839503
0.54515574 0.68055354 0.87923177
0.13915538 0.66693007 0.56373226
0.42931859 0.79403168 0.66490107
0.57027335 0.68567813 0.48910835
position of ions in cartesian coordinates (Angst):
6.50787848 7.78837381 0.68361393
6.51096533 9.75678761 4.82177701
0.76124331 7.78511154 2.09348792
0.76420656 9.71508347 3.45032143
6.57462017 13.69376212 4.74856492
0.79991936 13.63072850 3.33234214
6.53229817 11.62503149 0.70216797
6.47833554 5.81647562 4.79303985
0.77142826 11.62469693 2.10806663
0.73024906 5.79763166 3.40276526
2.64948326 16.76104226 5.60515886
6.50932343 7.79794129 6.12135078
6.51800925 9.72809835 10.17536893
0.76407230 7.82770514 7.52289080
0.76822976 9.81801016 8.79350730
6.51642291 13.62409557 10.28250055
0.80144600 13.73853555 8.97160705
6.52157635 11.74832576 6.10220188
6.47864651 5.79692886 10.21593214
0.76718145 11.82553344 7.51840494
0.73320640 5.82693914 8.82974829
2.67454773 7.78557754 0.68194932
2.67626242 9.79046665 4.82644212
4.58898766 7.79325569 2.09453816
4.59326582 9.72555028 3.45215629
2.74329393 13.71679225 4.69625282
4.67419666 13.63137786 3.32767583
2.69454275 11.60146850 0.73760321
2.64604521 5.82245463 4.79128746
4.62624451 11.62612609 2.09455560
4.56214819 5.80339059 3.40284307
2.67381284 7.81540243 6.11064616
2.67755389 9.72531956 10.18233924
4.58819530 7.80644000 7.51620562
4.59400569 9.78164173 8.80350738
2.69389912 13.57804114 10.33398859
4.58259886 13.66669955 8.93522084
2.67597329 11.78081320 6.10364887
2.64756465 5.79595735 10.21756445
4.59523891 11.76342777 7.50163493
4.56196052 5.81394781 8.82816031
4.56594817 16.71225210 8.06921930
2.82224256 15.10518770 5.58010875
0.84777458 14.93975493 2.28484456
2.56419120 4.51957917 5.86120625
0.64602784 4.48715353 2.34192040
2.79808196 14.90755875 0.51871266
1.11391412 15.22265543 8.28061306
2.56206629 4.48899677 0.44457215
0.64803235 4.53912669 7.74170039
6.61449151 14.98671148 5.77961837
4.71421751 14.96131538 2.30194240
6.39375699 4.51385975 5.86312098
4.47947453 4.49428919 2.34008186
6.59349224 14.94350701 0.48481339
4.57453950 15.07567457 8.07698539
6.39442874 4.48923408 0.44265124
4.47982159 4.52293692 7.74450486
0.08262285 15.01903784 1.62820392
7.15310606 4.43468220 6.51668860
1.40343155 4.39949221 1.68841151
2.01989630 15.04641217 1.14464159
0.39732039 15.69042224 7.81249729
7.15244335 4.40192200 1.09539870
1.40942777 4.44863694 7.09176477
7.17157444 15.77086205 5.58057670
3.93430114 15.04590793 1.65939356
3.32390534 4.42871889 6.51239065
5.23732248 4.40740158 1.68685528
5.82936278 15.05394874 1.13854595
3.32016590 4.40344715 1.09749539
5.24013813 4.43843630 7.09215610
3.30752569 19.13761944 7.16632880
3.39111930 17.41194637 7.03731187
6.06070571 17.19495959 7.74159993
2.32022660 17.24982602 4.10076532
4.17758295 17.23583506 9.52846329
1.06636159 16.89080434 6.10931307
3.28991129 20.10980513 7.20570577
4.37006171 17.36562146 5.30059436
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2355
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2100020E+04 (-0.1160122E+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 = 23557.77739156
-Hartree energ DENC = -37737.00194352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.92660578
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01621308
eigenvalues EBANDS = -530.78609225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.01952753 eV
energy without entropy = 2100.00331446 energy(sigma->0) = 2100.01412317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2239721E+04 (-0.2150821E+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 = 23557.77739156
-Hartree energ DENC = -37737.00194352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.92660578
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03168453
eigenvalues EBANDS = -2770.45914325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.70142106 eV
energy without entropy = -139.66973654 energy(sigma->0) = -139.69085956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3252920E+03 (-0.3209851E+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 = 23557.77739156
-Hartree energ DENC = -37737.00194352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.92660578
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02590439
eigenvalues EBANDS = -3095.75688242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.99338010 eV
energy without entropy = -464.96747571 energy(sigma->0) = -464.98474531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1282146E+02 (-0.1277529E+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 = 23557.77739156
-Hartree energ DENC = -37737.00194352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.92660578
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02509818
eigenvalues EBANDS = -3108.57915071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.81484218 eV
energy without entropy = -477.78974400 energy(sigma->0) = -477.80647612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4597874E+00 (-0.4595354E+00)
number of electron 326.0000101 magnetization
augmentation part 12.2127619 magnetization
Broyden mixing:
rms(total) = 0.42730E+01 rms(broyden)= 0.42696E+01
rms(prec ) = 0.44681E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -37737.00194352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.92660578
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02514653
eigenvalues EBANDS = -3109.03888981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.27462963 eV
energy without entropy = -478.24948310 energy(sigma->0) = -478.26624745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2983623E+02 (-0.1468998E+02)
number of electron 326.0000105 magnetization
augmentation part 9.3747958 magnetization
Broyden mixing:
rms(total) = 0.27017E+01 rms(broyden)= 0.26995E+01
rms(prec ) = 0.27553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38145.63025496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33997448
PAW double counting = 19869.03461586 -19200.10173385
entropy T*S EENTRO = 0.04838384
eigenvalues EBANDS = -2690.78865073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.43839960 eV
energy without entropy = -448.48678343 energy(sigma->0) = -448.45452754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2417407E+01 (-0.2477480E+01)
number of electron 326.0000108 magnetization
augmentation part 8.9945651 magnetization
Broyden mixing:
rms(total) = 0.12458E+01 rms(broyden)= 0.12449E+01
rms(prec ) = 0.12838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0407
0.9433 1.1382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38190.04028228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.21063432
PAW double counting = 26765.58586209 -26096.55796069
entropy T*S EENTRO = -0.06989943
eigenvalues EBANDS = -2647.80861266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02099288 eV
energy without entropy = -445.95109345 energy(sigma->0) = -445.99769307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.6777437E+00 (-0.1439330E+01)
number of electron 326.0000105 magnetization
augmentation part 9.0038939 magnetization
Broyden mixing:
rms(total) = 0.84029E+00 rms(broyden)= 0.83857E+00
rms(prec ) = 0.90039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
1.3629 1.2452 0.5890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38196.07961726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.53225179
PAW double counting = 30810.04070219 -30140.53143258
entropy T*S EENTRO = 0.00352741
eigenvalues EBANDS = -2645.32343392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.69873661 eV
energy without entropy = -446.70226402 energy(sigma->0) = -446.69991241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1128809E+01 (-0.4889086E+00)
number of electron 326.0000106 magnetization
augmentation part 9.3895794 magnetization
Broyden mixing:
rms(total) = 0.53722E+00 rms(broyden)= 0.53337E+00
rms(prec ) = 0.61140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
2.2927 0.9573 0.9573 0.4412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38213.85200521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.98552717
PAW double counting = 32719.79143743 -32050.09955853
entropy T*S EENTRO = -0.06115098
eigenvalues EBANDS = -2627.99344288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56992723 eV
energy without entropy = -445.50877625 energy(sigma->0) = -445.54954357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.3597201E+00 (-0.6960553E+00)
number of electron 326.0000103 magnetization
augmentation part 9.0702500 magnetization
Broyden mixing:
rms(total) = 0.47644E+00 rms(broyden)= 0.47147E+00
rms(prec ) = 0.53717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
2.3498 1.0258 1.0258 0.7270 0.3491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38248.33688699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08248210
PAW double counting = 34883.74519602 -34214.29454657
entropy T*S EENTRO = 0.00546343
eigenvalues EBANDS = -2596.79062107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92964733 eV
energy without entropy = -445.93511076 energy(sigma->0) = -445.93146847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4380610E+00 (-0.3710963E-01)
number of electron 326.0000104 magnetization
augmentation part 9.0760977 magnetization
Broyden mixing:
rms(total) = 0.28437E+00 rms(broyden)= 0.28432E+00
rms(prec ) = 0.32649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
2.3720 1.2418 0.9726 0.7602 0.7602 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38253.59007724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39256029
PAW double counting = 34943.12199027 -34273.59946359
entropy T*S EENTRO = -0.02323217
eigenvalues EBANDS = -2591.45262968
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49158635 eV
energy without entropy = -445.46835418 energy(sigma->0) = -445.48384229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3491774E-01 (-0.1104676E+00)
number of electron 326.0000106 magnetization
augmentation part 9.2459202 magnetization
Broyden mixing:
rms(total) = 0.26135E+00 rms(broyden)= 0.25788E+00
rms(prec ) = 0.29110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
2.3807 1.3507 0.9045 0.9045 0.4562 0.4630 0.4630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38254.29451649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39179531
PAW double counting = 34789.62988184 -34119.98999976
entropy T*S EENTRO = -0.06570316
eigenvalues EBANDS = -2590.78739212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45666861 eV
energy without entropy = -445.39096545 energy(sigma->0) = -445.43476756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2036860E-01 (-0.2238563E-01)
number of electron 326.0000105 magnetization
augmentation part 9.1775694 magnetization
Broyden mixing:
rms(total) = 0.75588E-01 rms(broyden)= 0.74250E-01
rms(prec ) = 0.77485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8922
2.3750 1.4349 0.8850 0.8850 0.5134 0.3580 0.3431 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38254.45362696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45470823
PAW double counting = 34790.23558255 -34120.61842256
entropy T*S EENTRO = -0.04471517
eigenvalues EBANDS = -2590.66909187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43630001 eV
energy without entropy = -445.39158484 energy(sigma->0) = -445.42139496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1479817E-01 (-0.1336854E-02)
number of electron 326.0000105 magnetization
augmentation part 9.2219189 magnetization
Broyden mixing:
rms(total) = 0.15606E+00 rms(broyden)= 0.15573E+00
rms(prec ) = 0.17451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.6396 2.6396 0.9580 0.9580 0.8498 0.8498 0.6808 0.3555 0.3555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38254.91499324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45695051
PAW double counting = 34746.83075139 -34077.19763195
entropy T*S EENTRO = -0.06266034
eigenvalues EBANDS = -2590.22278032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45109819 eV
energy without entropy = -445.38843784 energy(sigma->0) = -445.43021140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2957370E-01 (-0.8024538E-02)
number of electron 326.0000106 magnetization
augmentation part 9.2653652 magnetization
Broyden mixing:
rms(total) = 0.27334E+00 rms(broyden)= 0.27293E+00
rms(prec ) = 0.31281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0950
2.5517 2.4635 1.0128 1.0128 0.8816 0.8816 0.7081 0.7081 0.3650 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38257.11339540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57961151
PAW double counting = 34564.69342990 -33895.02749135
entropy T*S EENTRO = -0.06670052
eigenvalues EBANDS = -2588.20539179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48067188 eV
energy without entropy = -445.41397136 energy(sigma->0) = -445.45843838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) : 0.3670723E-01 (-0.4455939E-01)
number of electron 326.0000104 magnetization
augmentation part 9.1440590 magnetization
Broyden mixing:
rms(total) = 0.11359E+00 rms(broyden)= 0.10932E+00
rms(prec ) = 0.12390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0644
2.8309 2.4953 0.7393 0.7393 0.9698 0.9698 0.9518 0.7438 0.5302 0.3688
0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38257.75596156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70958909
PAW double counting = 34633.24706323 -33963.62135327
entropy T*S EENTRO = -0.02595302
eigenvalues EBANDS = -2587.65661489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44396466 eV
energy without entropy = -445.41801164 energy(sigma->0) = -445.43531365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4272603E-02 (-0.1154516E-02)
number of electron 326.0000104 magnetization
augmentation part 9.1594863 magnetization
Broyden mixing:
rms(total) = 0.68531E-01 rms(broyden)= 0.68502E-01
rms(prec ) = 0.76005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
2.7866 2.5149 0.7339 0.7339 0.9667 0.9667 0.9451 0.7520 0.3787 0.3787
0.3952 0.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38257.48387274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68067555
PAW double counting = 34598.79821920 -33929.15887400
entropy T*S EENTRO = -0.03512317
eigenvalues EBANDS = -2587.90852787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44823726 eV
energy without entropy = -445.41311409 energy(sigma->0) = -445.43652954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8565381E-03 (-0.2547523E-03)
number of electron 326.0000104 magnetization
augmentation part 9.1652848 magnetization
Broyden mixing:
rms(total) = 0.58057E-01 rms(broyden)= 0.58056E-01
rms(prec ) = 0.64776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9908
2.6430 2.5071 0.6720 0.6720 1.0331 0.9324 0.9324 0.7251 0.7251 0.8199
0.4848 0.3671 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38257.35191367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67160916
PAW double counting = 34592.63710097 -33922.99341660
entropy T*S EENTRO = -0.03638647
eigenvalues EBANDS = -2588.03363987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44738072 eV
energy without entropy = -445.41099425 energy(sigma->0) = -445.43525190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5792976E-03 (-0.6804414E-04)
number of electron 326.0000105 magnetization
augmentation part 9.1682744 magnetization
Broyden mixing:
rms(total) = 0.44112E-01 rms(broyden)= 0.44102E-01
rms(prec ) = 0.49422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
2.6346 2.0764 1.6232 0.9714 0.9714 0.9877 0.9877 0.8196 0.8196 0.7092
0.6480 0.6480 0.3685 0.3685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38257.40714575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67487275
PAW double counting = 34590.59880335 -33920.95606738
entropy T*S EENTRO = -0.03849056
eigenvalues EBANDS = -2587.97803960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44680143 eV
energy without entropy = -445.40831087 energy(sigma->0) = -445.43397124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9653760E-03 (-0.2206481E-03)
number of electron 326.0000105 magnetization
augmentation part 9.1770357 magnetization
Broyden mixing:
rms(total) = 0.18003E-01 rms(broyden)= 0.17898E-01
rms(prec ) = 0.20818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
2.7239 2.5379 1.4028 0.9908 0.9908 1.0540 1.0540 0.8224 0.8224 0.7156
0.7156 0.7226 0.5596 0.3684 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38257.35367034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67116233
PAW double counting = 34578.43482000 -33908.78795159
entropy T*S EENTRO = -0.04244913
eigenvalues EBANDS = -2588.02894384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44776680 eV
energy without entropy = -445.40531768 energy(sigma->0) = -445.43361709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.2180979E-02 (-0.1503858E-03)
number of electron 326.0000105 magnetization
augmentation part 9.1908534 magnetization
Broyden mixing:
rms(total) = 0.28115E-01 rms(broyden)= 0.27790E-01
rms(prec ) = 0.31915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0599
2.9050 2.4232 1.2992 1.2992 0.8455 0.8455 0.9588 0.9588 1.0434 0.9937
0.6949 0.6949 0.6986 0.5603 0.3684 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38257.27827266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66387001
PAW double counting = 34552.50280704 -33882.85167900
entropy T*S EENTRO = -0.04992285
eigenvalues EBANDS = -2588.09601610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44994778 eV
energy without entropy = -445.40002493 energy(sigma->0) = -445.43330683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1053695E-02 (-0.5740096E-04)
number of electron 326.0000105 magnetization
augmentation part 9.1939084 magnetization
Broyden mixing:
rms(total) = 0.32840E-01 rms(broyden)= 0.32817E-01
rms(prec ) = 0.37580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.4109 2.4109 2.3291 1.2009 1.2009 1.3800 0.8366 0.8366 0.9784 0.9784
0.7089 0.7089 0.7166 0.7166 0.5636 0.3684 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38257.18924363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66117000
PAW double counting = 34555.68162615 -33886.02681692
entropy T*S EENTRO = -0.05063739
eigenvalues EBANDS = -2588.18636546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45100148 eV
energy without entropy = -445.40036408 energy(sigma->0) = -445.43412235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1354937E-02 (-0.3334897E-04)
number of electron 326.0000105 magnetization
augmentation part 9.1946303 magnetization
Broyden mixing:
rms(total) = 0.31776E-01 rms(broyden)= 0.31776E-01
rms(prec ) = 0.36274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.8015 2.8015 2.5921 1.3810 1.3810 1.1116 1.1116 0.8304 0.8304 0.8898
0.8898 0.7345 0.7345 0.7124 0.7124 0.3684 0.3684 0.5601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38256.98011917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65621238
PAW double counting = 34566.04389708 -33896.38819339
entropy T*S EENTRO = -0.05042128
eigenvalues EBANDS = -2588.39299779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45235641 eV
energy without entropy = -445.40193513 energy(sigma->0) = -445.43554932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.7996189E-04 (-0.5988703E-04)
number of electron 326.0000105 magnetization
augmentation part 9.1836910 magnetization
Broyden mixing:
rms(total) = 0.49669E-02 rms(broyden)= 0.41608E-02
rms(prec ) = 0.43957E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
4.1122 2.8064 2.3231 1.3901 1.3901 1.5023 0.8483 0.8483 0.9213 0.9213
0.3684 0.3684 0.7600 0.7600 0.7547 0.7547 0.7973 0.7973 0.5600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38256.98752329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66991814
PAW double counting = 34573.98814728 -33904.33700883
entropy T*S EENTRO = -0.04526815
eigenvalues EBANDS = -2588.39996729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45243637 eV
energy without entropy = -445.40716823 energy(sigma->0) = -445.43734699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.5135219E-03 (-0.2892453E-04)
number of electron 326.0000105 magnetization
augmentation part 9.1841345 magnetization
Broyden mixing:
rms(total) = 0.27475E-02 rms(broyden)= 0.27290E-02
rms(prec ) = 0.30982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
5.0591 2.6612 2.4454 1.4094 1.4094 1.2409 1.2409 0.8484 0.8484 1.0174
1.0174 0.7340 0.7340 0.3684 0.3684 0.8123 0.8123 0.7217 0.7217 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38256.92810592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67088402
PAW double counting = 34573.32152319 -33903.67006496
entropy T*S EENTRO = -0.04566699
eigenvalues EBANDS = -2588.46078500
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45294990 eV
energy without entropy = -445.40728290 energy(sigma->0) = -445.43772757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1403173E-03 (-0.4521129E-05)
number of electron 326.0000105 magnetization
augmentation part 9.1832502 magnetization
Broyden mixing:
rms(total) = 0.10100E-02 rms(broyden)= 0.97679E-03
rms(prec ) = 0.10648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
5.5273 2.5425 2.5425 1.5261 1.5261 1.3012 1.3012 0.8448 0.8448 1.1680
0.9864 0.9864 0.3684 0.3684 0.7378 0.7378 0.7327 0.7327 0.7141 0.7141
0.5577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38256.91554772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67455665
PAW double counting = 34573.29232165 -33903.64147328
entropy T*S EENTRO = -0.04530509
eigenvalues EBANDS = -2588.47690820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45309021 eV
energy without entropy = -445.40778512 energy(sigma->0) = -445.43798852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.8500706E-04 (-0.1064940E-05)
number of electron 326.0000105 magnetization
augmentation part 9.1835577 magnetization
Broyden mixing:
rms(total) = 0.16958E-02 rms(broyden)= 0.16929E-02
rms(prec ) = 0.19650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
6.3501 2.8548 2.4288 1.8176 1.8176 1.3354 1.3354 0.8455 0.8455 1.0756
1.0756 0.9455 0.9455 0.3684 0.3684 0.7328 0.7328 0.7757 0.7757 0.7203
0.7203 0.5575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38256.85361982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67379570
PAW double counting = 34573.17075985 -33903.51944435
entropy T*S EENTRO = -0.04558473
eigenvalues EBANDS = -2588.53834764
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45317522 eV
energy without entropy = -445.40759049 energy(sigma->0) = -445.43798031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.8740096E-04 (-0.9760197E-06)
number of electron 326.0000105 magnetization
augmentation part 9.1831323 magnetization
Broyden mixing:
rms(total) = 0.71276E-03 rms(broyden)= 0.70579E-03
rms(prec ) = 0.77049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
7.1139 2.8613 2.2865 2.2865 1.5557 1.5557 1.3496 1.3496 0.8457 0.8457
0.9840 0.9840 1.0441 1.0441 0.3684 0.3684 0.7375 0.7375 0.7612 0.7612
0.7149 0.7149 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38256.75869185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67285178
PAW double counting = 34573.05133156 -33903.40027140
entropy T*S EENTRO = -0.04534935
eigenvalues EBANDS = -2588.63239912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45326262 eV
energy without entropy = -445.40791327 energy(sigma->0) = -445.43814617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3838830E-04 (-0.5114693E-06)
number of electron 326.0000105 magnetization
augmentation part 9.1830421 magnetization
Broyden mixing:
rms(total) = 0.81771E-03 rms(broyden)= 0.81758E-03
rms(prec ) = 0.93325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
7.2423 2.8007 2.2188 2.2188 1.7755 1.7755 1.3057 1.3057 0.8460 0.8460
1.0219 1.0219 1.0663 1.0663 0.3684 0.3684 0.7375 0.7375 0.8541 0.7566
0.7566 0.7104 0.7104 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38256.70592550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67254678
PAW double counting = 34573.62220610 -33903.97152527
entropy T*S EENTRO = -0.04540675
eigenvalues EBANDS = -2588.68446214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45330101 eV
energy without entropy = -445.40789426 energy(sigma->0) = -445.43816543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9692540E-05 (-0.2211572E-06)
number of electron 326.0000105 magnetization
augmentation part 9.1830421 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23557.77739156
-Hartree energ DENC = -38256.68022641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67203870
PAW double counting = 34573.74979373 -33904.09910908
entropy T*S EENTRO = -0.04526204
eigenvalues EBANDS = -2588.70981138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45331070 eV
energy without entropy = -445.40804866 energy(sigma->0) = -445.43822336
--------------------------------------------------------------------------------------------------------
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 -89.7905 2 -89.8095 3 -89.7868 4 -89.7833 5 -89.9521
6 -89.9494 7 -89.6443 8 -90.1287 9 -89.6432 10 -90.1198
11 -90.2630 12 -89.7511 13 -89.7834 14 -89.7654 15 -89.8340
16 -89.8767 17 -89.8312 18 -89.7704 19 -90.1230 20 -89.7769
21 -90.1326 22 -89.7809 23 -89.8348 24 -89.7926 25 -89.7885
26 -89.9881 27 -89.9375 28 -89.6127 29 -90.1340 30 -89.6338
31 -90.1218 32 -89.7667 33 -89.7877 34 -89.7614 35 -89.8345
36 -89.8118 37 -90.0021 38 -89.7814 39 -90.1151 40 -89.7991
41 -90.1299 42 -90.5143 43 -76.2137 44 -76.6803 45 -76.9129
46 -76.9105 47 -76.6428 48 -76.3267 49 -76.9087 50 -76.9134
51 -76.4566 52 -76.6672 53 -76.9029 54 -76.9106 55 -76.6780
56 -76.5849 57 -76.9154 58 -76.9049 59 -39.8618 60 -40.2184
61 -40.2444 62 -39.8625 63 -40.1460 64 -40.2495 65 -40.2204
66 -40.1793 67 -39.7946 68 -40.2278 69 -40.2442 70 -39.8360
71 -40.2444 72 -40.2126 73 -38.0772 74 -68.9957 75 -80.7489
76 -79.7894 77 -80.5756 78 -80.0021 79 -78.1467 80 -79.9628
E-fermi : -0.8169 XC(G=0): -5.5315 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0702 2.00000
2 -24.5759 2.00000
3 -24.4327 2.00000
4 -23.7764 2.00000
5 -23.3460 2.00000
6 -22.4263 2.00000
7 -21.6472 2.00000
8 -21.6038 2.00000
9 -21.4898 2.00000
10 -21.1186 2.00000
11 -21.1158 2.00000
12 -21.1148 2.00000
13 -21.1102 2.00000
14 -20.9027 2.00000
15 -20.8926 2.00000
16 -20.7368 2.00000
17 -20.6787 2.00000
18 -20.6182 2.00000
19 -20.6155 2.00000
20 -20.5664 2.00000
21 -20.3336 2.00000
22 -20.1808 2.00000
23 -15.4735 2.00000
24 -12.2914 2.00000
25 -11.6067 2.00000
26 -11.2894 2.00000
27 -11.2186 2.00000
28 -10.8658 2.00000
29 -10.8261 2.00000
30 -10.6637 2.00000
31 -10.5248 2.00000
32 -10.3426 2.00000
33 -10.3245 2.00000
34 -10.2173 2.00000
35 -10.2167 2.00000
36 -10.0879 2.00000
37 -10.0587 2.00000
38 -9.9803 2.00000
39 -9.9783 2.00000
40 -9.9481 2.00000
41 -9.6325 2.00000
42 -9.5680 2.00000
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45 -9.4102 2.00000
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48 -9.0932 2.00000
49 -8.9880 2.00000
50 -8.7670 2.00000
51 -8.7458 2.00000
52 -8.6283 2.00000
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55 -8.2703 2.00000
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57 -7.8561 2.00000
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62 -7.5667 2.00000
63 -7.5014 2.00000
64 -7.3284 2.00000
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66 -7.0033 2.00000
67 -6.9376 2.00000
68 -6.8801 2.00000
69 -6.8539 2.00000
70 -6.7946 2.00000
71 -6.7756 2.00000
72 -6.7304 2.00000
73 -6.6873 2.00000
74 -6.6295 2.00000
75 -6.4697 2.00000
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77 -6.3288 2.00000
78 -6.2437 2.00000
79 -6.1731 2.00000
80 -6.1473 2.00000
81 -5.8554 2.00000
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84 -5.6684 2.00000
85 -5.6423 2.00000
86 -5.6322 2.00000
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88 -5.5118 2.00000
89 -5.5004 2.00000
90 -5.3801 2.00000
91 -5.3518 2.00000
92 -5.2073 2.00000
93 -5.0749 2.00000
94 -5.0004 2.00000
95 -4.9714 2.00000
96 -4.9400 2.00000
97 -4.9326 2.00000
98 -4.9102 2.00000
99 -4.8985 2.00000
100 -4.8175 2.00000
101 -4.7285 2.00000
102 -4.6742 2.00000
103 -4.6501 2.00000
104 -4.6313 2.00000
105 -4.5927 2.00000
106 -4.5630 2.00000
107 -4.5425 2.00000
108 -4.5228 2.00000
109 -4.4453 2.00000
110 -4.4250 2.00000
111 -4.3868 2.00000
112 -4.3636 2.00000
113 -4.3456 2.00000
114 -4.2880 2.00000
115 -4.2348 2.00000
116 -4.1301 2.00000
117 -4.0617 2.00000
118 -4.0428 2.00000
119 -4.0368 2.00000
120 -4.0190 2.00000
121 -3.9910 2.00000
122 -3.9461 2.00000
123 -3.9089 2.00000
124 -3.7649 2.00000
125 -3.6785 2.00000
126 -3.6410 2.00000
127 -3.6293 2.00000
128 -3.6117 2.00000
129 -3.5137 2.00000
130 -3.4720 2.00000
131 -3.4434 2.00000
132 -3.4104 2.00000
133 -3.3741 2.00000
134 -3.3420 2.00000
135 -3.2850 2.00000
136 -3.1187 2.00000
137 -3.0836 2.00000
138 -2.5838 2.00000
139 -2.5537 2.00000
140 -2.5139 2.00000
141 -2.3934 2.00000
142 -2.3156 2.00000
143 -2.3086 2.00000
144 -2.2831 2.00000
145 -2.2664 2.00000
146 -2.2568 2.00000
147 -2.2514 2.00000
148 -2.2223 2.00000
149 -2.1754 2.00000
150 -2.1721 2.00000
151 -2.1540 2.00000
152 -2.0972 2.00000
153 -2.0025 2.00000
154 -1.9709 2.00000
155 -1.8989 2.00000
156 -1.8825 2.00000
157 -1.7249 2.00000
158 -1.6804 2.00000
159 -1.5690 2.00000
160 -1.3797 2.00051
161 -1.1114 2.05771
162 -0.8922 1.59004
163 -0.7765 0.66589
164 -0.5763 -0.07076
165 0.3787 -0.00000
166 0.6973 -0.00000
167 0.7004 -0.00000
168 0.7658 -0.00000
169 0.7748 -0.00000
170 0.7814 -0.00000
171 0.9570 -0.00000
172 0.9801 -0.00000
173 1.0202 -0.00000
174 1.0571 -0.00000
175 1.1112 -0.00000
176 1.2674 -0.00000
177 1.2865 -0.00000
178 1.4339 -0.00000
179 1.6370 -0.00000
180 1.6569 -0.00000
181 1.7646 -0.00000
182 1.7744 -0.00000
183 2.1362 -0.00000
184 2.1471 -0.00000
185 2.2097 -0.00000
186 2.2824 -0.00000
187 2.3220 -0.00000
188 2.3556 -0.00000
189 2.4659 -0.00000
190 2.5086 -0.00000
191 2.5331 -0.00000
192 2.5613 -0.00000
193 2.5795 -0.00000
194 2.6289 -0.00000
195 2.6396 -0.00000
196 2.8741 -0.00000
197 2.8835 -0.00000
198 2.9343 -0.00000
199 3.0428 -0.00000
200 3.1851 -0.00000
201 3.2285 -0.00000
202 3.2514 -0.00000
203 3.2560 -0.00000
204 3.2860 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0691 2.00000
2 -24.5751 2.00000
3 -24.4332 2.00000
4 -23.7754 2.00000
5 -23.3455 2.00000
6 -22.4253 2.00000
7 -21.4903 2.00000
8 -21.4888 2.00000
9 -21.4571 2.00000
10 -21.4555 2.00000
11 -21.3241 2.00000
12 -21.3058 2.00000
13 -20.7987 2.00000
14 -20.7973 2.00000
15 -20.7594 2.00000
16 -20.7569 2.00000
17 -20.7338 2.00000
18 -20.6214 2.00000
19 -20.5714 2.00000
20 -20.4965 2.00000
21 -20.4793 2.00000
22 -20.1828 2.00000
23 -15.4726 2.00000
24 -11.7639 2.00000
25 -11.7558 2.00000
26 -11.1327 2.00000
27 -11.1117 2.00000
28 -10.8947 2.00000
29 -10.8665 2.00000
30 -10.7606 2.00000
31 -10.7453 2.00000
32 -10.6389 2.00000
33 -10.5404 2.00000
34 -10.4455 2.00000
35 -10.4167 2.00000
36 -10.2565 2.00000
37 -10.2255 2.00000
38 -10.2090 2.00000
39 -10.1474 2.00000
40 -9.6430 2.00000
41 -9.6100 2.00000
42 -9.5785 2.00000
43 -9.4915 2.00000
44 -9.4744 2.00000
45 -9.3296 2.00000
46 -9.3249 2.00000
47 -9.3025 2.00000
48 -9.2126 2.00000
49 -9.0809 2.00000
50 -8.6131 2.00000
51 -8.5842 2.00000
52 -8.5413 2.00000
53 -8.3890 2.00000
54 -8.3806 2.00000
55 -8.2900 2.00000
56 -8.2027 2.00000
57 -7.9657 2.00000
58 -7.7530 2.00000
59 -7.6367 2.00000
60 -7.4729 2.00000
61 -7.4656 2.00000
62 -7.3881 2.00000
63 -7.3433 2.00000
64 -7.2795 2.00000
65 -7.0973 2.00000
66 -7.0448 2.00000
67 -6.8040 2.00000
68 -6.7589 2.00000
69 -6.7277 2.00000
70 -6.6090 2.00000
71 -6.5687 2.00000
72 -6.4498 2.00000
73 -6.4234 2.00000
74 -6.2766 2.00000
75 -6.2189 2.00000
76 -5.9999 2.00000
77 -5.9381 2.00000
78 -5.8965 2.00000
79 -5.8518 2.00000
80 -5.7858 2.00000
81 -5.7653 2.00000
82 -5.7183 2.00000
83 -5.6719 2.00000
84 -5.5902 2.00000
85 -5.5663 2.00000
86 -5.5156 2.00000
87 -5.4036 2.00000
88 -5.3906 2.00000
89 -5.3352 2.00000
90 -5.3087 2.00000
91 -5.2913 2.00000
92 -5.2449 2.00000
93 -5.2100 2.00000
94 -5.1219 2.00000
95 -5.1050 2.00000
96 -5.0539 2.00000
97 -4.9742 2.00000
98 -4.9202 2.00000
99 -4.9103 2.00000
100 -4.8672 2.00000
101 -4.8517 2.00000
102 -4.8279 2.00000
103 -4.7950 2.00000
104 -4.7727 2.00000
105 -4.6701 2.00000
106 -4.6107 2.00000
107 -4.5904 2.00000
108 -4.5671 2.00000
109 -4.5073 2.00000
110 -4.4459 2.00000
111 -4.4247 2.00000
112 -4.4144 2.00000
113 -4.3115 2.00000
114 -4.2783 2.00000
115 -4.2637 2.00000
116 -4.2099 2.00000
117 -4.1774 2.00000
118 -4.1231 2.00000
119 -4.0946 2.00000
120 -4.0461 2.00000
121 -3.9780 2.00000
122 -3.9288 2.00000
123 -3.9143 2.00000
124 -3.8834 2.00000
125 -3.8302 2.00000
126 -3.7925 2.00000
127 -3.7391 2.00000
128 -3.7318 2.00000
129 -3.7072 2.00000
130 -3.5836 2.00000
131 -3.5541 2.00000
132 -3.3709 2.00000
133 -3.3296 2.00000
134 -3.3058 2.00000
135 -3.2881 2.00000
136 -3.2549 2.00000
137 -3.1789 2.00000
138 -3.1625 2.00000
139 -3.0322 2.00000
140 -3.0095 2.00000
141 -2.9836 2.00000
142 -2.9425 2.00000
143 -2.8260 2.00000
144 -2.8041 2.00000
145 -2.5947 2.00000
146 -2.5406 2.00000
147 -2.3182 2.00000
148 -2.3079 2.00000
149 -2.3003 2.00000
150 -2.2657 2.00000
151 -2.2545 2.00000
152 -2.1559 2.00000
153 -2.1408 2.00000
154 -2.0836 2.00000
155 -2.0517 2.00000
156 -1.9710 2.00000
157 -1.9621 2.00000
158 -1.8547 2.00000
159 -1.8396 2.00000
160 -1.7838 2.00000
161 -1.7454 2.00000
162 -1.6260 2.00000
163 -1.6189 2.00000
164 -0.7803 0.69566
165 0.4378 -0.00000
166 0.4571 -0.00000
167 0.9141 -0.00000
168 0.9172 -0.00000
169 1.5830 -0.00000
170 1.6260 -0.00000
171 1.6854 -0.00000
172 1.6923 -0.00000
173 1.7070 -0.00000
174 1.7244 -0.00000
175 1.8453 -0.00000
176 1.8695 -0.00000
177 2.0527 -0.00000
178 2.0736 -0.00000
179 2.2493 -0.00000
180 2.2625 -0.00000
181 2.3138 -0.00000
182 2.3318 -0.00000
183 2.4294 -0.00000
184 2.4398 -0.00000
185 2.4457 -0.00000
186 2.4597 -0.00000
187 2.4821 -0.00000
188 2.4993 -0.00000
189 2.6666 -0.00000
190 2.6784 -0.00000
191 2.7097 -0.00000
192 2.7161 -0.00000
193 2.8791 -0.00000
194 2.9163 -0.00000
195 3.3870 -0.00000
196 3.4011 -0.00000
197 3.4736 -0.00000
198 3.4955 -0.00000
199 3.5505 -0.00000
200 3.5729 -0.00000
201 3.5880 -0.00000
202 3.6019 -0.00000
203 3.6883 -0.00000
204 3.7466 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0698 2.00000
2 -24.5754 2.00000
3 -24.4323 2.00000
4 -23.7759 2.00000
5 -23.3456 2.00000
6 -22.4258 2.00000
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10 -21.1179 2.00000
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128 -3.4147 2.00000
129 -3.3734 2.00000
130 -3.3614 2.00000
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135 -3.0895 2.00000
136 -3.0546 2.00000
137 -2.9032 2.00000
138 -2.8712 2.00000
139 -2.7545 2.00000
140 -2.7098 2.00000
141 -2.6338 2.00000
142 -2.6021 2.00000
143 -2.6017 2.00000
144 -2.5389 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29718.40890-35411.41201 29250.71469 92.95905 37.69244 81.62986
Hartree 34098.50435-29048.17175 33206.19027 36.34121 46.72942 65.58202
E(xc) -1327.79395 -1329.52524 -1327.35244 0.25574 -0.06243 -0.02877
Local -68069.06567 60190.90182-66685.10577 -131.13037 -90.08427 -152.36994
n-local 893.64124 906.98790 909.54591 -0.84287 -0.15641 1.89400
augment -23.49689 -20.43887 -23.99370 -0.16735 0.18803 1.06588
Kinetic 4559.52875 4546.29374 4507.82461 0.39684 4.99938 1.91984
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7166173 -20.8077529 -17.6197602 -2.1877417 -0.6938420 -0.3071028
in kB -4.3546744 -15.8504554 -13.4219791 -1.6665280 -0.5285391 -0.2339378
external PRESSURE = -11.2090363 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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0.399E+02 -.832E+02 0.321E+02 -.450E+02 0.840E+02 -.366E+02 0.506E+01 -.781E+00 0.447E+01 0.182E-03 -.186E-03 0.236E-03
-.413E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.358E+02 -.528E+01 0.786E+00 -.469E+01 0.289E-04 0.250E-03 -.182E-04
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.529E+01 0.852E+00 0.471E+01 0.368E-04 0.774E-05 -.366E-04
0.434E+02 -.867E+02 -.275E+02 -.487E+02 0.879E+02 0.319E+02 0.526E+01 -.121E+01 -.436E+01 -.164E-03 -.773E-04 0.263E-03
0.559E+02 -.102E+03 0.122E+02 -.617E+02 0.107E+03 -.163E+02 0.589E+01 -.420E+01 0.402E+01 -.693E-04 0.162E-04 -.253E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.849E+00 -.471E+01 0.291E-04 0.155E-04 0.702E-04
-.413E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.864E+00 0.465E+01 0.214E-04 0.252E-03 -.100E-04
-.290E+02 -.127E+03 0.337E+02 0.335E+02 0.133E+03 -.351E+02 -.447E+01 -.655E+01 0.140E+01 -.398E-04 -.143E-03 0.718E-04
0.371E+02 -.813E+02 0.298E+02 -.421E+02 0.821E+02 -.341E+02 0.510E+01 -.818E+00 0.431E+01 0.833E-04 -.916E-04 0.239E-03
-.413E+02 0.110E+03 -.309E+02 0.466E+02 -.111E+03 0.356E+02 -.529E+01 0.871E+00 -.468E+01 0.138E-04 0.245E-03 -.306E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.529E+01 0.846E+00 0.471E+01 0.318E-04 0.782E-05 -.347E-04
0.344E+02 -.855E+02 -.317E+02 -.395E+02 0.865E+02 0.361E+02 0.504E+01 -.991E+00 -.443E+01 -.306E-03 -.156E-03 0.276E-03
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.836E+00 -.471E+01 0.298E-04 0.139E-04 0.683E-04
-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.527E+01 0.822E+00 0.466E+01 -.133E-04 0.254E-03 0.128E-04
0.518E+01 -.490E+02 -.636E+01 -.508E+01 0.420E+02 0.609E+01 -.119E+00 0.731E+01 0.286E+00 0.214E-04 -.909E-04 -.938E-04
0.635E+02 -.569E+03 -.104E+03 -.708E+02 0.582E+03 0.107E+03 0.727E+01 -.135E+02 -.262E+01 0.362E-03 0.127E-03 -.667E-03
-.223E+03 -.796E+03 -.717E+02 0.266E+03 0.812E+03 0.615E+02 -.429E+02 -.163E+02 0.103E+02 -.120E-02 -.110E-02 -.188E-02
0.869E+02 -.816E+03 0.360E+03 -.959E+02 0.831E+03 -.402E+03 0.882E+01 -.149E+02 0.420E+02 0.116E-02 -.466E-03 0.654E-03
0.410E+02 -.800E+03 -.329E+03 -.533E+02 0.817E+03 0.372E+03 0.125E+02 -.171E+02 -.430E+02 -.147E-02 -.472E-03 -.207E-02
0.215E+03 -.742E+03 -.915E+01 -.249E+03 0.749E+03 0.210E+02 0.339E+02 -.711E+01 -.120E+02 0.104E-02 -.597E-03 0.568E-03
0.215E+02 -.807E+03 -.380E+02 -.224E+02 0.856E+03 0.400E+02 0.870E+00 -.486E+02 -.191E+01 0.150E-04 -.134E-02 -.327E-03
-.238E+03 -.789E+03 0.245E+03 0.262E+03 0.800E+03 -.254E+03 -.243E+02 -.109E+02 0.858E+01 -.841E-03 -.333E-03 0.173E-02
-----------------------------------------------------------------------------------------------
-.621E+02 0.567E+02 0.283E+02 -.114E-12 -.455E-12 -.171E-12 0.622E+02 -.567E+02 -.282E+02 -.996E-03 0.107E-01 -.197E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50788 7.78837 0.68361 -0.004159 0.029544 0.017309
6.51097 9.75679 4.82178 0.005432 0.002301 -0.008565
0.76124 7.78511 2.09349 -0.005057 0.017361 0.000949
0.76421 9.71508 3.45032 -0.023355 0.001072 0.016532
6.57462 13.69376 4.74856 -0.015292 0.055654 0.028904
0.79992 13.63073 3.33234 0.129425 0.032721 0.026074
6.53230 11.62503 0.70217 0.002871 -0.009939 -0.034136
6.47834 5.81648 4.79304 -0.000755 -0.016322 -0.011025
0.77143 11.62470 2.10807 0.008299 -0.054439 -0.059026
0.73025 5.79763 3.40277 0.001100 -0.000657 0.001616
2.64948 16.76104 5.60516 0.186294 0.095233 -0.269054
6.50932 7.79794 6.12135 0.004526 0.005668 0.021883
6.51801 9.72810 10.17537 -0.007012 -0.002209 -0.034184
0.76407 7.82771 7.52289 -0.002233 -0.014491 -0.037681
0.76823 9.81801 8.79351 -0.008544 -0.059803 0.062694
6.51642 13.62410 10.28250 0.026509 0.035155 0.007973
0.80145 13.73854 8.97161 0.137741 0.227792 -0.254658
6.52158 11.74833 6.10220 -0.011539 -0.023609 0.027286
6.47865 5.79693 10.21593 0.000717 0.002920 0.000321
0.76718 11.82553 7.51840 -0.021059 -0.045596 0.032082
0.73321 5.82694 8.82975 -0.000562 -0.012161 0.009204
2.67455 7.78558 0.68195 0.004963 0.006839 0.024051
2.67626 9.79047 4.82644 0.007932 -0.066826 -0.064915
4.58899 7.79326 2.09454 0.010265 0.014967 -0.002317
4.59327 9.72555 3.45216 0.035525 -0.020151 0.004108
2.74329 13.71679 4.69625 0.031016 0.379131 0.260051
4.67420 13.63138 3.32768 -0.099486 0.114897 0.063041
2.69454 11.60147 0.73760 0.025442 -0.041588 0.023420
2.64605 5.82245 4.79129 0.002266 -0.017081 -0.013297
4.62624 11.62613 2.09456 0.020616 -0.012227 0.014050
4.56215 5.80339 3.40284 0.002077 0.006452 -0.000937
2.67381 7.81540 6.11065 0.007083 -0.029753 0.046865
2.67755 9.72532 10.18234 0.012100 0.004835 -0.034720
4.58820 7.80644 7.51621 0.006778 0.007595 -0.019604
4.59401 9.78164 8.80351 0.022865 -0.019938 0.057695
2.69390 13.57804 10.33399 0.054870 0.063253 -0.002259
4.58260 13.66670 8.93522 0.053217 0.102485 -0.050132
2.67597 11.78081 6.10365 0.021777 0.127317 -0.016382
2.64756 5.79596 10.21756 0.003226 -0.021153 -0.008397
4.59524 11.76343 7.50163 0.020722 0.027109 0.016561
4.56196 5.81395 8.82816 0.001205 -0.012539 0.008455
4.56595 16.71225 8.06922 -0.096467 0.149240 0.066400
2.82224 15.10519 5.58011 0.051565 -0.335451 -0.336527
0.84777 14.93975 2.28484 -0.052389 -0.044075 -0.020570
2.56419 4.51958 5.86121 -0.008617 0.029146 0.007470
0.64603 4.48715 2.34192 0.001155 0.021001 0.005935
2.79808 14.90756 0.51871 0.015292 -0.008724 0.052013
1.11391 15.22266 8.28061 -0.288055 -0.556081 0.247924
2.56207 4.48900 0.44457 -0.002955 0.007709 -0.002945
0.64803 4.53913 7.74170 -0.002015 0.025383 0.004568
6.61449 14.98671 5.77962 0.076022 -0.036607 -0.020177
4.71422 14.96132 2.30194 0.005353 -0.082476 0.000959
6.39376 4.51386 5.86312 -0.000697 0.013281 -0.001268
4.47947 4.49429 2.34008 -0.000367 0.022699 0.008689
6.59349 14.94351 0.48481 0.010537 0.001257 -0.002229
4.57454 15.07567 8.07699 0.039907 0.064596 0.076918
6.39443 4.48923 0.44265 0.004832 0.018915 -0.009830
4.47982 4.52294 7.74450 0.000904 0.013544 0.004262
0.08262 15.01904 1.62820 -0.010042 0.054737 -0.014469
7.15311 4.43468 6.51669 0.005429 -0.009540 0.003649
1.40343 4.39949 1.68841 0.003840 -0.004402 0.002771
2.01990 15.04641 1.14464 -0.007334 0.021291 0.023374
0.39732 15.69042 7.81250 0.041601 0.206511 -0.142433
7.15244 4.40192 1.09540 0.000627 -0.008863 0.001290
1.40943 4.44864 7.09176 0.004705 0.000963 -0.000754
7.17157 15.77086 5.58058 -0.009688 0.073457 0.040540
3.93430 15.04591 1.65939 0.029965 0.021076 0.006427
3.32391 4.42872 6.51239 0.006431 0.005932 0.002566
5.23732 4.40740 1.68686 0.000142 -0.008407 0.002093
5.82936 15.05395 1.13855 -0.003625 0.021955 0.014312
3.32017 4.40345 1.09750 0.001915 -0.008665 0.000894
5.24014 4.43844 7.09216 0.003216 -0.008773 0.001236
3.30753 19.13762 7.16633 -0.018027 0.286927 0.016768
3.39112 17.41195 7.03731 -0.049303 0.255585 0.177296
6.06071 17.19496 7.74160 -0.284364 -0.115781 0.127749
2.32023 17.24983 4.10077 -0.099389 0.009510 0.001881
4.17758 17.23584 9.52846 0.197736 -0.135594 0.060368
1.06636 16.89080 6.10931 0.025129 -0.014921 -0.072466
3.28991 20.10981 7.20571 -0.007819 -0.278478 0.007610
4.37006 17.36562 5.30059 -0.232956 -0.547693 -0.192131
-----------------------------------------------------------------------------------
total drift: 0.047813 0.014678 0.047542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4533107028 eV
energy without entropy= -445.4080486615 energy(sigma->0) = -445.43822336
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.927 0.061 1.711
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.718
5 0.706 0.921 0.164 1.792
6 0.711 0.922 0.153 1.787
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.059 1.726
10 0.706 0.916 0.148 1.771
11 0.597 0.896 0.466 1.959
12 0.725 0.926 0.057 1.709
13 0.723 0.929 0.062 1.714
14 0.726 0.922 0.057 1.704
15 0.724 0.919 0.060 1.703
16 0.711 0.927 0.152 1.790
17 0.707 0.922 0.160 1.789
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.770
20 0.727 0.913 0.055 1.695
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.725 0.922 0.056 1.703
25 0.723 0.931 0.062 1.716
26 0.704 0.907 0.168 1.779
27 0.713 0.918 0.151 1.782
28 0.726 0.945 0.060 1.731
29 0.706 0.914 0.148 1.768
30 0.726 0.941 0.059 1.727
31 0.706 0.916 0.148 1.770
32 0.725 0.924 0.057 1.706
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.922 0.060 1.706
36 0.710 0.937 0.154 1.801
37 0.703 0.918 0.167 1.788
38 0.725 0.919 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.056 1.699
41 0.706 0.915 0.148 1.769
42 0.627 0.947 0.479 2.053
43 1.237 2.960 0.005 4.202
44 1.248 2.934 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.194
48 1.251 2.926 0.010 4.188
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.939 0.010 4.195
52 1.248 2.933 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.192
56 1.236 2.970 0.005 4.211
57 1.247 2.931 0.009 4.187
58 1.247 2.932 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 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.135 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.007 0.000 0.141
74 1.030 2.017 0.007 3.055
75 1.474 3.746 0.005 5.225
76 1.474 3.751 0.005 5.230
77 1.475 3.746 0.006 5.227
78 1.471 3.752 0.004 5.227
79 1.471 3.743 0.007 5.221
80 1.489 3.657 0.003 5.149
--------------------------------------------------
tot 61.84 110.27 4.99 177.09
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 790.049
User time (sec): 788.009
System time (sec): 2.040
Elapsed time (sec): 790.151
Maximum memory used (kb): 1595220.
Average memory used (kb): N/A
Minor page faults: 184201
Major page faults: 0
Voluntary context switches: 8448