iterations/neb0_image09_iter6_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 09:10:07
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 0.346 0.655 0.520- 76 1.61 80 1.69 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 19 2.36 39 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 2.39 17 2.41
37 0.601 0.542 0.818- 56 1.63 40 2.39 36 2.39 16 2.41
38 0.352 0.463 0.560- 23 2.36 26 2.37 40 2.38 20 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 0.781- 63 1.00 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 1.00
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 0.99
74 0.455 0.688 0.636- 42 1.68 11 1.72
75 0.789 0.681 0.722- 42 1.59
76 0.274 0.683 0.396- 11 1.61
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 0.99
80 0.545 0.658 0.453- 11 1.69
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)
0.849598450 0.308106590 0.062236640
0.850324490 0.385400540 0.444197860
0.099532480 0.307766130 0.192302610
0.099818910 0.383666390 0.317596910
0.860682610 0.543256890 0.440023610
0.102980060 0.537749790 0.304309260
0.846686460 0.459290220 0.066799940
0.845999670 0.230173370 0.442266700
0.099264510 0.458694850 0.191834710
0.095717920 0.229370740 0.313588130
0.346252150 0.655285170 0.519643170
0.850387050 0.308408880 0.565138960
0.849459460 0.384893780 0.938914140
0.099916780 0.309823770 0.694962890
0.100850030 0.388557790 0.813239420
0.853012220 0.537781820 0.950831230
0.104581570 0.543202090 0.820261050
0.851644660 0.464520820 0.559999970
0.845977450 0.229408390 0.942475000
0.101530170 0.466730270 0.690217450
0.096184060 0.230666230 0.814916800
0.349728000 0.308149310 0.062411490
0.350443190 0.384636350 0.443375240
0.599763690 0.308388700 0.192360910
0.600832350 0.384418020 0.317814710
0.348842000 0.539948670 0.436159330
0.606251480 0.543620130 0.314364320
0.354758660 0.459013870 0.069269990
0.345505770 0.229756620 0.442152180
0.602363950 0.462142940 0.201074460
0.595796920 0.229955540 0.313882890
0.349076080 0.307886500 0.564861840
0.351743590 0.385050620 0.939587590
0.599574980 0.308862720 0.693519520
0.600493920 0.387026610 0.811824610
0.354646730 0.537249220 0.953771210
0.601070390 0.541792820 0.818267510
0.351515940 0.463074630 0.560361180
0.346195240 0.229449620 0.942671530
0.601601570 0.465142000 0.690293780
0.596004180 0.230160290 0.814602280
0.592318040 0.662857740 0.741176890
0.317411690 0.588984930 0.531354380
0.113198490 0.589681370 0.208196260
0.334871220 0.178118470 0.540180870
0.084595180 0.177603440 0.215948140
0.363690290 0.589704190 0.046759160
0.109416000 0.603523020 0.780697520
0.334944650 0.177957880 0.041037600
0.085137360 0.180158480 0.713811280
0.875019110 0.590982980 0.541109820
0.618325500 0.591292310 0.207675890
0.834590260 0.178684250 0.540691550
0.585072100 0.178293040 0.215911820
0.862000130 0.590351170 0.043585870
0.595649740 0.597262560 0.742780400
0.834916680 0.177922780 0.040856480
0.584795080 0.179380930 0.714263270
0.013189360 0.594480660 0.148478610
0.933733280 0.175407140 0.600892510
0.183556000 0.174055230 0.155811140
0.263483380 0.594252970 0.107151040
0.108930920 0.627248650 0.706839980
0.933880170 0.174271670 0.100988360
0.184613970 0.176273550 0.654028010
0.954540010 0.621580590 0.537228990
0.515549430 0.595915200 0.150276220
0.433797840 0.174777840 0.600497010
0.684063650 0.174639130 0.155819090
0.763300660 0.594372070 0.105772040
0.433951010 0.174435770 0.101164260
0.684095060 0.175842280 0.654220870
0.441550640 0.752133410 0.646497210
0.454746070 0.687744090 0.635697700
0.789486310 0.680943760 0.721994430
0.273996840 0.682674150 0.396154270
0.539671660 0.680185490 0.877834850
0.141150880 0.662794910 0.587410930
0.436892820 0.790739640 0.662303950
0.545301390 0.658426890 0.452769610
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)
0.84959845 0.30810659 0.06223664
0.85032449 0.38540054 0.44419786
0.09953248 0.30776613 0.19230261
0.09981891 0.38366639 0.31759691
0.86068261 0.54325689 0.44002361
0.10298006 0.53774979 0.30430926
0.84668646 0.45929022 0.06679994
0.84599967 0.23017337 0.44226670
0.09926451 0.45869485 0.19183471
0.09571792 0.22937074 0.31358813
0.34625215 0.65528517 0.51964317
0.85038705 0.30840888 0.56513896
0.84945946 0.38489378 0.93891414
0.09991678 0.30982377 0.69496289
0.10085003 0.38855779 0.81323942
0.85301222 0.53778182 0.95083123
0.10458157 0.54320209 0.82026105
0.85164466 0.46452082 0.55999997
0.84597745 0.22940839 0.94247500
0.10153017 0.46673027 0.69021745
0.09618406 0.23066623 0.81491680
0.34972800 0.30814931 0.06241149
0.35044319 0.38463635 0.44337524
0.59976369 0.30838870 0.19236091
0.60083235 0.38441802 0.31781471
0.34884200 0.53994867 0.43615933
0.60625148 0.54362013 0.31436432
0.35475866 0.45901387 0.06926999
0.34550577 0.22975662 0.44215218
0.60236395 0.46214294 0.20107446
0.59579692 0.22995554 0.31388289
0.34907608 0.30788650 0.56486184
0.35174359 0.38505062 0.93958759
0.59957498 0.30886272 0.69351952
0.60049392 0.38702661 0.81182461
0.35464673 0.53724922 0.95377121
0.60107039 0.54179282 0.81826751
0.35151594 0.46307463 0.56036118
0.34619524 0.22944962 0.94267153
0.60160157 0.46514200 0.69029378
0.59600418 0.23016029 0.81460228
0.59231804 0.66285774 0.74117689
0.31741169 0.58898493 0.53135438
0.11319849 0.58968137 0.20819626
0.33487122 0.17811847 0.54018087
0.08459518 0.17760344 0.21594814
0.36369029 0.58970419 0.04675916
0.10941600 0.60352302 0.78069752
0.33494465 0.17795788 0.04103760
0.08513736 0.18015848 0.71381128
0.87501911 0.59098298 0.54110982
0.61832550 0.59129231 0.20767589
0.83459026 0.17868425 0.54069155
0.58507210 0.17829304 0.21591182
0.86200013 0.59035117 0.04358587
0.59564974 0.59726256 0.74278040
0.83491668 0.17792278 0.04085648
0.58479508 0.17938093 0.71426327
0.01318936 0.59448066 0.14847861
0.93373328 0.17540714 0.60089251
0.18355600 0.17405523 0.15581114
0.26348338 0.59425297 0.10715104
0.10893092 0.62724865 0.70683998
0.93388017 0.17427167 0.10098836
0.18461397 0.17627355 0.65402801
0.95454001 0.62158059 0.53722899
0.51554943 0.59591520 0.15027622
0.43379784 0.17477784 0.60049701
0.68406365 0.17463913 0.15581909
0.76330066 0.59437207 0.10577204
0.43395101 0.17443577 0.10116426
0.68409506 0.17584228 0.65422087
0.44155064 0.75213341 0.64649721
0.45474607 0.68774409 0.63569770
0.78948631 0.68094376 0.72199443
0.27399684 0.68267415 0.39615427
0.53967166 0.68018549 0.87783485
0.14115088 0.66279491 0.58741093
0.43689282 0.79073964 0.66230395
0.54530139 0.65842689 0.45276961
position of ions in cartesian coordinates (Angst):
6.51055788 7.80316912 0.67447465
6.51612160 9.76073116 4.81388770
0.76272735 7.79454656 2.08403338
0.76492229 9.71681173 3.44188029
6.59549691 13.75863265 4.76865027
0.78914650 13.61915873 3.29787857
6.48824301 11.63207597 0.72392832
6.48298007 5.82941680 4.79295922
0.76067387 11.61699751 2.07896263
0.73349599 5.80908924 3.39843610
2.65336485 16.59588327 5.63150814
6.51660100 7.81082498 6.12455785
6.50949279 9.74789685 10.17525665
0.76567228 7.84665876 7.53149353
0.77282386 9.84069230 8.81328704
6.53671794 13.61996993 10.30440526
0.80141903 13.75724477 8.88938227
6.52623819 11.76454719 6.06886527
6.48280980 5.81004277 10.21384662
0.77803585 11.82050416 7.48006596
0.73706807 5.84189907 8.83146524
2.68000064 7.80425105 0.67636954
2.68548121 9.74137713 4.80497275
4.59604913 7.81031389 2.08466520
4.60423838 9.73584766 3.44424064
2.67321113 13.67484801 4.72677206
4.64576572 13.76783214 3.40684787
2.71855109 11.62507707 0.75069689
2.64764527 5.81886211 4.79171813
4.61597519 11.70432453 2.17909620
4.56565138 5.82390000 3.40163049
2.67500491 7.79759508 6.12155462
2.69544630 9.75186901 10.18255501
4.59460303 7.82231902 7.51585135
4.60164496 9.80191333 8.79795437
2.71769336 13.60648120 10.33626658
4.60606251 13.72155332 8.86777776
2.69370180 11.72792069 6.07277980
2.65292874 5.81108697 10.21597647
4.61013299 11.78027932 7.48089317
4.56723963 5.82908554 8.82805670
4.53899237 16.78766769 8.03232666
2.43235752 14.91675013 5.75842557
0.86745135 14.93438831 2.25627700
2.56615165 4.51106399 5.85408054
0.64826132 4.49802024 2.34028614
2.78699506 14.93496626 0.50674117
0.83846575 15.28494471 8.46062201
2.56671435 4.50699686 0.44473514
0.65241610 4.56272970 7.73575843
6.70535894 14.96735315 5.86414781
4.73829014 14.97518730 2.25063762
6.39554862 4.52539305 5.85961491
4.48346601 4.51548519 2.33989253
6.60559320 14.95135180 0.47235141
4.56452352 15.12639105 8.04970432
6.39805001 4.50610791 0.44277230
4.48134318 4.54303731 7.74065677
0.10107138 15.05593609 1.60910130
7.15529150 4.44239631 6.51202836
1.40660798 4.40815757 1.68856584
2.01909949 15.05016957 1.16122368
0.83474853 15.88582476 7.66020864
7.15641713 4.41363917 1.09443711
1.41471531 4.46433918 7.08787159
7.31473555 15.74227434 5.82209024
3.95070684 15.09226754 1.62858247
3.32423623 4.42645853 6.50774223
5.24204816 4.42294553 1.68865199
5.84924929 15.05318592 1.14627910
3.32540998 4.41779520 1.09634339
5.24228885 4.45341675 7.08996167
3.38364671 19.04868117 7.00625835
3.48476461 17.41794437 6.88922126
6.04991254 17.24571785 7.82444136
2.09966518 17.28954206 4.29322682
4.13555790 17.22651376 9.51332451
1.08165331 16.78607645 6.36592498
3.34795337 20.02643027 7.17756011
4.17869908 16.67545110 4.90678198
--------------------------------------------------------------------------------------------------------
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 2356
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) : 0.2100155E+04 (-0.1161317E+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 = 24277.85138547
-Hartree energ DENC = -38448.67028503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50064818
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00722553
eigenvalues EBANDS = -539.62105152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.15527552 eV
energy without entropy = 2100.14804999 energy(sigma->0) = 2100.15286701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241936E+04 (-0.2152243E+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 = 24277.85138547
-Hartree energ DENC = -38448.67028503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50064818
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01926484
eigenvalues EBANDS = -2781.56909499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.78072864 eV
energy without entropy = -141.79999348 energy(sigma->0) = -141.78715026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3244077E+03 (-0.3209938E+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 = 24277.85138547
-Hartree energ DENC = -38448.67028503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50064818
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01503589
eigenvalues EBANDS = -3105.94251006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.18844445 eV
energy without entropy = -466.17340856 energy(sigma->0) = -466.18343248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1278572E+02 (-0.1273703E+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 = 24277.85138547
-Hartree energ DENC = -38448.67028503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50064818
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01524277
eigenvalues EBANDS = -3118.72801852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.97415979 eV
energy without entropy = -478.95891702 energy(sigma->0) = -478.96907887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4539526E+00 (-0.4537083E+00)
number of electron 325.9999940 magnetization
augmentation part 12.2148566 magnetization
Broyden mixing:
rms(total) = 0.42889E+01 rms(broyden)= 0.42856E+01
rms(prec ) = 0.44724E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38448.67028503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.50064818
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01524531
eigenvalues EBANDS = -3119.18196863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.42811244 eV
energy without entropy = -479.41286713 energy(sigma->0) = -479.42303067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3218679E+02 (-0.1435536E+02)
number of electron 325.9999963 magnetization
augmentation part 9.4469159 magnetization
Broyden mixing:
rms(total) = 0.27119E+01 rms(broyden)= 0.27100E+01
rms(prec ) = 0.27709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38854.07491251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.76207221
PAW double counting = 19942.13604230 -19273.19677350
entropy T*S EENTRO = 0.00737541
eigenvalues EBANDS = -2701.60838491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.24132133 eV
energy without entropy = -447.24869673 energy(sigma->0) = -447.24377980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1309126E+01 (-0.6617763E+01)
number of electron 325.9999966 magnetization
augmentation part 9.1271695 magnetization
Broyden mixing:
rms(total) = 0.13562E+01 rms(broyden)= 0.13544E+01
rms(prec ) = 0.14233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
1.2133 0.7922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38907.38306021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.78262001
PAW double counting = 26982.59628424 -26313.68815048
entropy T*S EENTRO = -0.00951098
eigenvalues EBANDS = -2653.58188930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.55044703 eV
energy without entropy = -448.54093606 energy(sigma->0) = -448.54727671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) : 0.2121510E+01 (-0.7569370E+00)
number of electron 325.9999965 magnetization
augmentation part 9.0172195 magnetization
Broyden mixing:
rms(total) = 0.99293E+00 rms(broyden)= 0.99038E+00
rms(prec ) = 0.10721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
1.3025 1.2680 0.4992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38917.50759787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.44856527
PAW double counting = 31003.59192847 -30334.32235074
entropy T*S EENTRO = 0.02057251
eigenvalues EBANDS = -2644.39331410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.42893679 eV
energy without entropy = -446.44950929 energy(sigma->0) = -446.43579429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3102847E+00 (-0.2100040E+01)
number of electron 325.9999964 magnetization
augmentation part 9.4273336 magnetization
Broyden mixing:
rms(total) = 0.55294E+00 rms(broyden)= 0.54871E+00
rms(prec ) = 0.63690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
2.2464 0.9682 0.9682 0.4161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38933.04952345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.71001246
PAW double counting = 33062.04327183 -32392.57377649
entropy T*S EENTRO = -0.00824731
eigenvalues EBANDS = -2630.59421816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.73922145 eV
energy without entropy = -446.73097414 energy(sigma->0) = -446.73647234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.9677658E+00 (-0.9066922E-01)
number of electron 325.9999963 magnetization
augmentation part 9.2168481 magnetization
Broyden mixing:
rms(total) = 0.26892E+00 rms(broyden)= 0.26615E+00
rms(prec ) = 0.29491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
2.3035 1.0629 1.0629 0.8588 0.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38963.86219317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82134145
PAW double counting = 35223.20844173 -34553.99363256
entropy T*S EENTRO = -0.04788378
eigenvalues EBANDS = -2601.63078896
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77145562 eV
energy without entropy = -445.72357184 energy(sigma->0) = -445.75549436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2831743E-01 (-0.1286658E+00)
number of electron 325.9999964 magnetization
augmentation part 9.3021669 magnetization
Broyden mixing:
rms(total) = 0.26440E+00 rms(broyden)= 0.26252E+00
rms(prec ) = 0.30984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
2.2610 1.5111 0.9559 0.9559 0.5176 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38967.82315546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23679973
PAW double counting = 35277.27477345 -34608.01992996
entropy T*S EENTRO = -0.04466450
eigenvalues EBANDS = -2598.15685600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79977305 eV
energy without entropy = -445.75510855 energy(sigma->0) = -445.78488488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1846280E-02 (-0.1232653E+00)
number of electron 325.9999964 magnetization
augmentation part 9.1438349 magnetization
Broyden mixing:
rms(total) = 0.28423E+00 rms(broyden)= 0.28191E+00
rms(prec ) = 0.31975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
2.2734 2.2734 0.9330 0.9330 0.9283 0.4988 0.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38966.51966368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35715167
PAW double counting = 35191.91836892 -34522.61979287
entropy T*S EENTRO = -0.04630329
eigenvalues EBANDS = -2599.62094720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79792677 eV
energy without entropy = -445.75162348 energy(sigma->0) = -445.78249234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.3011260E-01 (-0.1446784E+00)
number of electron 325.9999964 magnetization
augmentation part 9.3269778 magnetization
Broyden mixing:
rms(total) = 0.34293E+00 rms(broyden)= 0.34058E+00
rms(prec ) = 0.39535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
2.4022 2.4022 0.9329 0.9329 0.7754 0.7754 0.4402 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38965.25619528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18607359
PAW double counting = 34925.05347105 -34255.63335512
entropy T*S EENTRO = -0.03003118
eigenvalues EBANDS = -2600.88126211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82803937 eV
energy without entropy = -445.79800819 energy(sigma->0) = -445.81802898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.7900624E-01 (-0.3668730E-01)
number of electron 325.9999964 magnetization
augmentation part 9.2378140 magnetization
Broyden mixing:
rms(total) = 0.37806E-01 rms(broyden)= 0.33026E-01
rms(prec ) = 0.40315E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
2.5517 2.5517 1.0460 0.9744 0.9744 0.6975 0.6975 0.4324 0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38964.30785027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26183904
PAW double counting = 34884.28211931 -34214.85884585
entropy T*S EENTRO = -0.06858649
eigenvalues EBANDS = -2601.79096855
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74903314 eV
energy without entropy = -445.68044665 energy(sigma->0) = -445.72617098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1053490E-01 (-0.3218281E-02)
number of electron 325.9999963 magnetization
augmentation part 9.2178467 magnetization
Broyden mixing:
rms(total) = 0.74874E-01 rms(broyden)= 0.74122E-01
rms(prec ) = 0.85064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
2.6196 2.6196 1.2165 0.9051 0.9051 0.7131 0.7131 0.6029 0.4564 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38963.99511113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.28837964
PAW double counting = 34848.29011662 -34178.84963046
entropy T*S EENTRO = -0.07069255
eigenvalues EBANDS = -2602.15588983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75956803 eV
energy without entropy = -445.68887549 energy(sigma->0) = -445.73600385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8289924E-03 (-0.5049491E-03)
number of electron 325.9999964 magnetization
augmentation part 9.2271699 magnetization
Broyden mixing:
rms(total) = 0.37840E-01 rms(broyden)= 0.37830E-01
rms(prec ) = 0.43474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
2.8107 2.3812 1.4952 0.9907 0.9907 0.9215 0.6526 0.6526 0.5895 0.4302
0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38964.03534473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31700950
PAW double counting = 34822.40289027 -34152.95642506
entropy T*S EENTRO = -0.07194560
eigenvalues EBANDS = -2602.14818309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75873904 eV
energy without entropy = -445.68679344 energy(sigma->0) = -445.73475717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1527373E-02 (-0.1254260E-03)
number of electron 325.9999964 magnetization
augmentation part 9.2260911 magnetization
Broyden mixing:
rms(total) = 0.34245E-01 rms(broyden)= 0.34243E-01
rms(prec ) = 0.39739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
2.9260 2.2339 2.2339 0.9617 0.9617 0.7732 0.7732 0.8358 0.6410 0.6410
0.4408 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38964.14652301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34958324
PAW double counting = 34822.33200711 -34152.88723472
entropy T*S EENTRO = -0.07194515
eigenvalues EBANDS = -2602.06941356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76026641 eV
energy without entropy = -445.68832126 energy(sigma->0) = -445.73628470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2700142E-02 (-0.5800090E-03)
number of electron 325.9999964 magnetization
augmentation part 9.2430507 magnetization
Broyden mixing:
rms(total) = 0.31229E-01 rms(broyden)= 0.30816E-01
rms(prec ) = 0.36194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
3.1339 2.3552 2.3552 0.8975 0.8975 0.9680 0.9680 0.8291 0.8291 0.6346
0.6346 0.4407 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38964.07624007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35906668
PAW double counting = 34811.30537449 -34141.86290516
entropy T*S EENTRO = -0.07357521
eigenvalues EBANDS = -2602.14794696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76296656 eV
energy without entropy = -445.68939135 energy(sigma->0) = -445.73844149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1431858E-02 (-0.1534597E-03)
number of electron 325.9999964 magnetization
augmentation part 9.2364214 magnetization
Broyden mixing:
rms(total) = 0.62928E-02 rms(broyden)= 0.61937E-02
rms(prec ) = 0.79286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
3.2177 2.4986 2.4986 1.1143 1.1143 0.9915 0.9915 0.7633 0.7633 0.7117
0.6855 0.6855 0.4413 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38963.63036191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35530989
PAW double counting = 34800.60168313 -34131.15956586
entropy T*S EENTRO = -0.07346688
eigenvalues EBANDS = -2602.59125645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76439841 eV
energy without entropy = -445.69093154 energy(sigma->0) = -445.73990945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2107231E-02 (-0.7376314E-04)
number of electron 325.9999964 magnetization
augmentation part 9.2381994 magnetization
Broyden mixing:
rms(total) = 0.53392E-02 rms(broyden)= 0.53297E-02
rms(prec ) = 0.64659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2555
3.9565 2.3544 2.3544 1.9032 0.9421 0.9421 0.9989 0.9989 0.7950 0.7950
0.6999 0.6713 0.6713 0.4410 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38963.14883802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34324289
PAW double counting = 34799.84588305 -34130.40355665
entropy T*S EENTRO = -0.07307995
eigenvalues EBANDS = -2603.06341664
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76650564 eV
energy without entropy = -445.69342569 energy(sigma->0) = -445.74214566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1146328E-02 (-0.2946623E-04)
number of electron 325.9999964 magnetization
augmentation part 9.2350169 magnetization
Broyden mixing:
rms(total) = 0.67202E-02 rms(broyden)= 0.66558E-02
rms(prec ) = 0.76154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
4.3398 2.4987 2.4987 2.3213 1.0821 1.0821 1.1026 1.1026 0.7900 0.7900
0.3081 0.7805 0.6763 0.6763 0.4412 0.6400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38962.99602706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34902477
PAW double counting = 34800.04552065 -34130.60365785
entropy T*S EENTRO = -0.07286092
eigenvalues EBANDS = -2603.22291124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76765197 eV
energy without entropy = -445.69479105 energy(sigma->0) = -445.74336500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6070808E-03 (-0.1586116E-04)
number of electron 325.9999964 magnetization
augmentation part 9.2348803 magnetization
Broyden mixing:
rms(total) = 0.28803E-02 rms(broyden)= 0.28779E-02
rms(prec ) = 0.33682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3721
5.3600 3.0753 2.2423 2.2423 1.0502 1.0502 1.0635 1.0635 0.8390 0.8390
0.8830 0.8830 0.3081 0.4411 0.6761 0.6761 0.6331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38962.93615010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35200147
PAW double counting = 34809.56956703 -34140.12745334
entropy T*S EENTRO = -0.07284269
eigenvalues EBANDS = -2603.28664110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76825905 eV
energy without entropy = -445.69541637 energy(sigma->0) = -445.74397816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2882466E-03 (-0.1157063E-04)
number of electron 325.9999964 magnetization
augmentation part 9.2373365 magnetization
Broyden mixing:
rms(total) = 0.59181E-02 rms(broyden)= 0.58799E-02
rms(prec ) = 0.67688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
5.9270 3.0532 2.3976 2.0410 1.1195 1.1195 1.1147 1.1147 1.0718 1.0718
0.7966 0.7966 0.3081 0.4411 0.8253 0.6825 0.6825 0.6470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38962.84325379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34811983
PAW double counting = 34810.48494366 -34141.04235639
entropy T*S EENTRO = -0.07305227
eigenvalues EBANDS = -2603.37620801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76854730 eV
energy without entropy = -445.69549503 energy(sigma->0) = -445.74419654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1335704E-03 (-0.5913078E-05)
number of electron 325.9999964 magnetization
augmentation part 9.2360493 magnetization
Broyden mixing:
rms(total) = 0.12839E-02 rms(broyden)= 0.12584E-02
rms(prec ) = 0.14135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
6.4811 3.1671 2.3702 1.8669 1.8669 1.0264 1.0264 0.9599 0.9599 1.0799
0.3081 0.8031 0.8031 0.9668 0.4411 0.8460 0.6825 0.6825 0.6538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38962.80375433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34909075
PAW double counting = 34810.45408205 -34141.01217049
entropy T*S EENTRO = -0.07310125
eigenvalues EBANDS = -2603.41608728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76868087 eV
energy without entropy = -445.69557962 energy(sigma->0) = -445.74431379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.8266007E-04 (-0.8329247E-06)
number of electron 325.9999964 magnetization
augmentation part 9.2360252 magnetization
Broyden mixing:
rms(total) = 0.10465E-02 rms(broyden)= 0.10453E-02
rms(prec ) = 0.11886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
6.7159 3.0834 2.3346 2.3346 1.7756 1.1262 1.1262 1.1307 1.1307 1.0289
1.0289 0.3081 0.7970 0.7970 0.4411 0.8403 0.8403 0.6831 0.6831 0.6509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38962.78245035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34852101
PAW double counting = 34811.14218952 -34141.70008091
entropy T*S EENTRO = -0.07308889
eigenvalues EBANDS = -2603.43711360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76876353 eV
energy without entropy = -445.69567465 energy(sigma->0) = -445.74440057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.6625369E-04 (-0.1046707E-05)
number of electron 325.9999964 magnetization
augmentation part 9.2357621 magnetization
Broyden mixing:
rms(total) = 0.55346E-03 rms(broyden)= 0.54106E-03
rms(prec ) = 0.62571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
7.3429 3.2358 2.6249 2.2907 1.7875 1.3873 1.3873 1.0528 1.0528 1.0139
1.0139 0.3081 0.8038 0.8038 0.4411 0.8430 0.8430 0.8485 0.6833 0.6833
0.6503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38962.74864404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34789008
PAW double counting = 34810.17104043 -34140.72844313
entropy T*S EENTRO = -0.07304729
eigenvalues EBANDS = -2603.47088552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76882978 eV
energy without entropy = -445.69578250 energy(sigma->0) = -445.74448069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3340794E-04 (-0.2654868E-06)
number of electron 325.9999964 magnetization
augmentation part 9.2356928 magnetization
Broyden mixing:
rms(total) = 0.55594E-03 rms(broyden)= 0.55535E-03
rms(prec ) = 0.63610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
7.5335 3.0501 3.0501 2.4612 1.3923 1.3923 1.0862 1.0862 1.2520 1.2520
1.0514 1.0514 0.3081 0.8007 0.8007 0.4411 0.9035 0.8339 0.8339 0.6841
0.6841 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38962.75393690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34911447
PAW double counting = 34810.55330811 -34141.11127667
entropy T*S EENTRO = -0.07302716
eigenvalues EBANDS = -2603.46630472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76886319 eV
energy without entropy = -445.69583604 energy(sigma->0) = -445.74452081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2019476E-04 (-0.1381389E-06)
number of electron 325.9999964 magnetization
augmentation part 9.2357014 magnetization
Broyden mixing:
rms(total) = 0.39195E-03 rms(broyden)= 0.39184E-03
rms(prec ) = 0.44770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
7.6045 3.4083 2.8601 2.5282 1.7744 1.7744 1.1304 1.1304 1.2068 1.2068
0.9968 0.9968 0.3081 0.8029 0.8029 0.4411 0.8874 0.8874 0.8345 0.8345
0.6840 0.6840 0.6503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38962.73912068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34868832
PAW double counting = 34809.75089511 -34140.30881745
entropy T*S EENTRO = -0.07303566
eigenvalues EBANDS = -2603.48075272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76888339 eV
energy without entropy = -445.69584773 energy(sigma->0) = -445.74453817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1181137E-04 (-0.1033647E-06)
number of electron 325.9999964 magnetization
augmentation part 9.2357817 magnetization
Broyden mixing:
rms(total) = 0.29205E-03 rms(broyden)= 0.29180E-03
rms(prec ) = 0.32888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
7.7064 3.8327 2.9568 2.6863 1.9836 1.5585 1.3805 1.3805 1.0752 1.0752
1.0236 1.0236 0.3081 0.4411 0.8038 0.8038 0.9583 0.9583 0.8777 0.8777
0.6836 0.6836 0.8647 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38962.72289845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34814932
PAW double counting = 34809.70149972 -34140.25921738
entropy T*S EENTRO = -0.07303927
eigenvalues EBANDS = -2603.49664881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76889520 eV
energy without entropy = -445.69585593 energy(sigma->0) = -445.74454878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8245301E-05 (-0.8797680E-07)
number of electron 325.9999964 magnetization
augmentation part 9.2357817 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24277.85138547
-Hartree energ DENC = -38962.71901875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34835186
PAW double counting = 34809.68902033 -34140.24670002
entropy T*S EENTRO = -0.07305509
eigenvalues EBANDS = -2603.50076144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76890344 eV
energy without entropy = -445.69584835 energy(sigma->0) = -445.74455175
--------------------------------------------------------------------------------------------------------
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 -89.9066 2 -89.9095 3 -89.9009 4 -89.8949 5 -90.0166
6 -90.0136 7 -89.7825 8 -90.2542 9 -89.7691 10 -90.2463
11 -89.7836 12 -89.8750 13 -89.9171 14 -89.9091 15 -90.0031
16 -90.2175 17 -90.1885 18 -89.8882 19 -90.2368 20 -89.9469
21 -90.2528 22 -89.9070 23 -89.9093 24 -89.9071 25 -89.8790
26 -89.9887 27 -90.1403 28 -89.7851 29 -90.2540 30 -89.8160
31 -90.2515 32 -89.8725 33 -89.9256 34 -89.8873 35 -89.9586
36 -90.2032 37 -90.3285 38 -89.8895 39 -90.2376 40 -89.9550
41 -90.2492 42 -90.0880 43 -76.2596 44 -76.8218 45 -77.0252
46 -77.0265 47 -76.7971 48 -76.3848 49 -77.0292 50 -77.0351
51 -76.3605 52 -76.8438 53 -77.0217 54 -77.0286 55 -76.8092
56 -76.5977 57 -77.0301 58 -77.0231 59 -40.0110 60 -40.3397
61 -40.3656 62 -39.9012 63 -39.5695 64 -40.3623 65 -40.3384
66 -39.9598 67 -39.9992 68 -40.3478 69 -40.3635 70 -39.8800
71 -40.3641 72 -40.3317 73 -37.3926 74 -68.0743 75 -80.3254
76 -79.4163 77 -80.3293 78 -79.9264 79 -77.7727 80 -79.4149
E-fermi : -0.9332 XC(G=0): -5.5258 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7719 2.00000
2 -24.2754 2.00000
3 -24.2519 2.00000
4 -23.6519 2.00000
5 -23.0216 2.00000
6 -21.9536 2.00000
7 -21.7664 2.00000
8 -21.7231 2.00000
9 -21.6689 2.00000
10 -21.2386 2.00000
11 -21.2370 2.00000
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14 -21.0830 2.00000
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16 -20.7997 2.00000
17 -20.7395 2.00000
18 -20.6501 2.00000
19 -20.5816 2.00000
20 -20.5538 2.00000
21 -20.4510 2.00000
22 -20.2627 2.00000
23 -15.0445 2.00000
24 -12.4153 2.00000
25 -11.7253 2.00000
26 -11.4140 2.00000
27 -11.3437 2.00000
28 -11.0055 2.00000
29 -10.9277 2.00000
30 -10.7913 2.00000
31 -10.6280 2.00000
32 -10.4751 2.00000
33 -10.4602 2.00000
34 -10.3580 2.00000
35 -10.3361 2.00000
36 -10.2674 2.00000
37 -10.1683 2.00000
38 -10.1070 2.00000
39 -10.1058 2.00000
40 -10.0498 2.00000
41 -9.7409 2.00000
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50 -8.8889 2.00000
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52 -8.7300 2.00000
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55 -8.3557 2.00000
56 -8.1388 2.00000
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62 -7.6447 2.00000
63 -7.5465 2.00000
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66 -7.0736 2.00000
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68 -6.9657 2.00000
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70 -6.9017 2.00000
71 -6.8214 2.00000
72 -6.6969 2.00000
73 -6.6471 2.00000
74 -6.5950 2.00000
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77 -6.3134 2.00000
78 -6.2990 2.00000
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80 -5.9448 2.00000
81 -5.8953 2.00000
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84 -5.7526 2.00000
85 -5.6764 2.00000
86 -5.6244 2.00000
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88 -5.5583 2.00000
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92 -5.1469 2.00000
93 -5.1132 2.00000
94 -5.0596 2.00000
95 -5.0513 2.00000
96 -5.0473 2.00000
97 -4.9783 2.00000
98 -4.9011 2.00000
99 -4.8362 2.00000
100 -4.7929 2.00000
101 -4.7780 2.00000
102 -4.7544 2.00000
103 -4.7189 2.00000
104 -4.6887 2.00000
105 -4.6659 2.00000
106 -4.6561 2.00000
107 -4.6082 2.00000
108 -4.5468 2.00000
109 -4.5049 2.00000
110 -4.4853 2.00000
111 -4.4370 2.00000
112 -4.3619 2.00000
113 -4.3035 2.00000
114 -4.2547 2.00000
115 -4.2431 2.00000
116 -4.2104 2.00000
117 -4.1655 2.00000
118 -4.1505 2.00000
119 -4.0844 2.00000
120 -4.0230 2.00000
121 -3.9765 2.00000
122 -3.9089 2.00000
123 -3.8308 2.00000
124 -3.7966 2.00000
125 -3.7332 2.00000
126 -3.7214 2.00000
127 -3.6800 2.00000
128 -3.6322 2.00000
129 -3.5656 2.00000
130 -3.5431 2.00000
131 -3.5335 2.00000
132 -3.5149 2.00000
133 -3.4752 2.00000
134 -3.3997 2.00000
135 -3.2396 2.00000
136 -3.2042 2.00000
137 -2.8922 2.00000
138 -2.6842 2.00000
139 -2.6629 2.00000
140 -2.6005 2.00000
141 -2.4815 2.00000
142 -2.4105 2.00000
143 -2.3880 2.00000
144 -2.3512 2.00000
145 -2.3480 2.00000
146 -2.2979 2.00000
147 -2.2866 2.00000
148 -2.2676 2.00000
149 -2.2405 2.00000
150 -2.1656 2.00000
151 -2.0953 2.00000
152 -2.0176 2.00000
153 -2.0042 2.00000
154 -1.9907 2.00000
155 -1.9674 2.00000
156 -1.9133 2.00000
157 -1.8636 2.00000
158 -1.7861 2.00000
159 -1.6490 2.00001
160 -1.4970 2.00050
161 -1.0956 1.98596
162 -0.9742 1.33889
163 -0.9465 1.11185
164 -0.6405 -0.05848
165 0.2555 -0.00000
166 0.5746 -0.00000
167 0.5848 -0.00000
168 0.6450 -0.00000
169 0.6484 -0.00000
170 0.6585 -0.00000
171 0.8250 -0.00000
172 0.8715 -0.00000
173 0.9134 -0.00000
174 0.9294 -0.00000
175 1.0404 -0.00000
176 1.1215 -0.00000
177 1.1837 -0.00000
178 1.3109 -0.00000
179 1.5483 -0.00000
180 1.5680 -0.00000
181 1.6589 -0.00000
182 1.6711 -0.00000
183 2.0014 -0.00000
184 2.0183 -0.00000
185 2.0812 -0.00000
186 2.1605 -0.00000
187 2.1919 -0.00000
188 2.2512 -0.00000
189 2.3394 -0.00000
190 2.3756 -0.00000
191 2.4142 -0.00000
192 2.4290 -0.00000
193 2.4678 -0.00000
194 2.5012 -0.00000
195 2.5718 -0.00000
196 2.7253 -0.00000
197 2.7507 -0.00000
198 2.8074 -0.00000
199 2.9458 -0.00000
200 3.0143 -0.00000
201 3.1083 -0.00000
202 3.1209 -0.00000
203 3.1388 -0.00000
204 3.1769 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7706 2.00000
2 -24.2723 2.00000
3 -24.2546 2.00000
4 -23.6521 2.00000
5 -23.0203 2.00000
6 -21.9527 2.00000
7 -21.6104 2.00000
8 -21.6076 2.00000
9 -21.5769 2.00000
10 -21.5746 2.00000
11 -21.5019 2.00000
12 -21.4754 2.00000
13 -20.9198 2.00000
14 -20.9174 2.00000
15 -20.8806 2.00000
16 -20.8777 2.00000
17 -20.6475 2.00000
18 -20.6405 2.00000
19 -20.6364 2.00000
20 -20.5852 2.00000
21 -20.5250 2.00000
22 -20.2631 2.00000
23 -15.0434 2.00000
24 -11.8848 2.00000
25 -11.8827 2.00000
26 -11.2515 2.00000
27 -11.2353 2.00000
28 -11.0061 2.00000
29 -10.9983 2.00000
30 -10.8815 2.00000
31 -10.8751 2.00000
32 -10.7326 2.00000
33 -10.6935 2.00000
34 -10.5796 2.00000
35 -10.5421 2.00000
36 -10.3589 2.00000
37 -10.3517 2.00000
38 -10.3255 2.00000
39 -10.3213 2.00000
40 -9.7803 2.00000
41 -9.7465 2.00000
42 -9.6473 2.00000
43 -9.6317 2.00000
44 -9.5867 2.00000
45 -9.4849 2.00000
46 -9.4538 2.00000
47 -9.4474 2.00000
48 -9.3661 2.00000
49 -9.2748 2.00000
50 -8.7344 2.00000
51 -8.6904 2.00000
52 -8.6022 2.00000
53 -8.5215 2.00000
54 -8.5044 2.00000
55 -8.4227 2.00000
56 -8.2746 2.00000
57 -8.0943 2.00000
58 -7.7423 2.00000
59 -7.6708 2.00000
60 -7.5950 2.00000
61 -7.5844 2.00000
62 -7.4959 2.00000
63 -7.4307 2.00000
64 -7.3000 2.00000
65 -7.0705 2.00000
66 -6.9237 2.00000
67 -6.8552 2.00000
68 -6.7722 2.00000
69 -6.7258 2.00000
70 -6.6676 2.00000
71 -6.5408 2.00000
72 -6.4715 2.00000
73 -6.3947 2.00000
74 -6.2485 2.00000
75 -6.1012 2.00000
76 -6.0490 2.00000
77 -6.0107 2.00000
78 -5.9820 2.00000
79 -5.8940 2.00000
80 -5.8561 2.00000
81 -5.8304 2.00000
82 -5.7164 2.00000
83 -5.6313 2.00000
84 -5.5203 2.00000
85 -5.5175 2.00000
86 -5.4699 2.00000
87 -5.4537 2.00000
88 -5.4234 2.00000
89 -5.4097 2.00000
90 -5.3770 2.00000
91 -5.2926 2.00000
92 -5.2815 2.00000
93 -5.2407 2.00000
94 -5.2247 2.00000
95 -5.1339 2.00000
96 -5.0750 2.00000
97 -5.0412 2.00000
98 -5.0173 2.00000
99 -4.9825 2.00000
100 -4.9486 2.00000
101 -4.9214 2.00000
102 -4.8398 2.00000
103 -4.8048 2.00000
104 -4.7393 2.00000
105 -4.6830 2.00000
106 -4.6517 2.00000
107 -4.5986 2.00000
108 -4.5567 2.00000
109 -4.5548 2.00000
110 -4.5127 2.00000
111 -4.4728 2.00000
112 -4.3861 2.00000
113 -4.3831 2.00000
114 -4.3498 2.00000
115 -4.2867 2.00000
116 -4.2549 2.00000
117 -4.2354 2.00000
118 -4.1793 2.00000
119 -4.1617 2.00000
120 -4.0673 2.00000
121 -4.0182 2.00000
122 -3.9787 2.00000
123 -3.9529 2.00000
124 -3.9285 2.00000
125 -3.8997 2.00000
126 -3.8388 2.00000
127 -3.8365 2.00000
128 -3.7748 2.00000
129 -3.6756 2.00000
130 -3.6620 2.00000
131 -3.5577 2.00000
132 -3.4024 2.00000
133 -3.3808 2.00000
134 -3.3725 2.00000
135 -3.3206 2.00000
136 -3.2915 2.00000
137 -3.2758 2.00000
138 -3.1522 2.00000
139 -3.1218 2.00000
140 -3.0824 2.00000
141 -3.0413 2.00000
142 -2.9698 2.00000
143 -2.9551 2.00000
144 -2.8610 2.00000
145 -2.6560 2.00000
146 -2.5803 2.00000
147 -2.3923 2.00000
148 -2.3847 2.00000
149 -2.2790 2.00000
150 -2.2574 2.00000
151 -2.2178 2.00000
152 -2.1880 2.00000
153 -2.1031 2.00000
154 -2.0896 2.00000
155 -2.0278 2.00000
156 -1.9896 2.00000
157 -1.9498 2.00000
158 -1.9340 2.00000
159 -1.9002 2.00000
160 -1.8568 2.00000
161 -1.8276 2.00000
162 -1.7230 2.00000
163 -1.6874 2.00000
164 -0.9499 1.14085
165 0.3326 -0.00000
166 0.3511 -0.00000
167 0.7868 -0.00000
168 0.7983 -0.00000
169 1.4692 -0.00000
170 1.5153 -0.00000
171 1.5606 -0.00000
172 1.5729 -0.00000
173 1.5979 -0.00000
174 1.6142 -0.00000
175 1.7199 -0.00000
176 1.7409 -0.00000
177 1.8978 -0.00000
178 1.9292 -0.00000
179 2.1492 -0.00000
180 2.1673 -0.00000
181 2.1839 -0.00000
182 2.2136 -0.00000
183 2.2996 -0.00000
184 2.3122 -0.00000
185 2.3205 -0.00000
186 2.3486 -0.00000
187 2.3596 -0.00000
188 2.4077 -0.00000
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190 2.5561 -0.00000
191 2.5878 -0.00000
192 2.6241 -0.00000
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194 2.8009 -0.00000
195 3.2495 -0.00000
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198 3.3876 -0.00000
199 3.4281 -0.00000
200 3.4381 -0.00000
201 3.4741 -0.00000
202 3.4923 -0.00000
203 3.5659 -0.00000
204 3.5990 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7714 2.00000
2 -24.2751 2.00000
3 -24.2515 2.00000
4 -23.6515 2.00000
5 -23.0209 2.00000
6 -21.9531 2.00000
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10 -21.2380 2.00000
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128 -3.4996 2.00000
129 -3.4938 2.00000
130 -3.4708 2.00000
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136 -3.0208 2.00000
137 -2.9973 2.00000
138 -2.9132 2.00000
139 -2.8821 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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30478.40666-36190.60191 29989.98088 43.17901 79.70392 -31.26861
Hartree 34869.30502-29801.61510 33894.94973 1.50410 83.22076 1.24951
E(xc) -1328.47222 -1330.09413 -1327.83190 0.24265 -0.07273 -0.30244
Local -69606.15260 61724.73903-68105.62199 -42.93937 -167.10376 19.66261
n-local 889.35435 908.58490 909.00117 -0.74994 -0.09212 3.70819
augment -22.20825 -20.80627 -24.30125 -0.27129 0.07224 1.12546
Kinetic 4570.47061 4546.96327 4503.45279 -3.19746 4.77360 5.82414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7397772 -18.2735608 -15.8139211 -2.2323036 0.5019082 -0.0011298
in kB -3.6105594 -13.9200164 -12.0463682 -1.7004734 0.3823322 -0.0008606
external PRESSURE = -9.8589813 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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0.262E+02 0.627E+03 -.506E+02 -.499E+02 -.647E+03 0.565E+02 0.238E+02 0.206E+02 -.590E+01 -.102E-04 0.170E-02 0.262E-03
0.402E+02 -.885E+02 0.310E+02 -.453E+02 0.896E+02 -.355E+02 0.510E+01 -.108E+01 0.444E+01 0.182E-03 -.578E-03 0.198E-03
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.815E+00 -.468E+01 0.950E-05 0.291E-03 -.131E-04
-.418E+02 0.111E+03 0.314E+02 0.471E+02 -.112E+03 -.361E+02 -.531E+01 0.869E+00 0.471E+01 0.144E-04 0.190E-03 -.118E-04
0.394E+02 -.857E+02 -.280E+02 -.443E+02 0.867E+02 0.323E+02 0.493E+01 -.102E+01 -.431E+01 -.233E-03 -.565E-03 0.208E-03
0.968E+01 -.107E+03 0.134E+02 -.963E+01 0.111E+03 -.190E+02 0.560E-01 -.449E+01 0.558E+01 -.315E-03 -.723E-03 0.950E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 -.108E-04 0.193E-03 0.198E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.920E+00 0.463E+01 -.144E-06 0.287E-03 0.132E-04
-.238E+02 -.124E+03 0.226E+02 0.285E+02 0.130E+03 -.228E+02 -.474E+01 -.628E+01 0.121E+00 -.870E-04 -.842E-03 -.124E-03
0.383E+02 -.857E+02 0.298E+02 -.436E+02 0.867E+02 -.341E+02 0.525E+01 -.105E+01 0.428E+01 0.180E-03 -.604E-03 0.159E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.830E+00 -.470E+01 0.949E-05 0.285E-03 -.125E-04
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.530E+01 0.887E+00 0.470E+01 0.580E-05 0.189E-03 -.969E-05
0.317E+02 -.849E+02 -.313E+02 -.364E+02 0.858E+02 0.356E+02 0.475E+01 -.916E+00 -.434E+01 -.155E-03 -.565E-03 0.204E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.863E+00 -.470E+01 -.204E-06 0.188E-03 0.104E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.466E+01 -.733E-05 0.288E-03 0.147E-04
0.486E+00 -.581E+02 0.115E+02 -.288E+00 0.523E+02 -.126E+02 -.217E+00 0.637E+01 0.117E+01 -.812E-04 0.124E-02 0.492E-04
0.106E+02 -.601E+03 -.477E+02 -.145E+02 0.615E+03 0.454E+02 0.349E+01 -.145E+02 0.298E+01 -.804E-03 -.573E-03 -.181E-03
-.207E+03 -.826E+03 -.605E+02 0.252E+03 0.841E+03 0.541E+02 -.449E+02 -.152E+02 0.635E+01 0.417E-02 -.218E-02 0.195E-02
0.130E+03 -.873E+03 0.346E+03 -.144E+03 0.895E+03 -.384E+03 0.135E+02 -.215E+02 0.376E+02 -.257E-02 -.242E-02 -.315E-02
0.517E+02 -.807E+03 -.326E+03 -.640E+02 0.822E+03 0.370E+03 0.123E+02 -.146E+02 -.435E+02 0.129E-02 -.257E-02 0.472E-02
0.191E+03 -.775E+03 -.357E+02 -.215E+03 0.788E+03 0.438E+02 0.241E+02 -.126E+02 -.783E+01 -.445E-02 -.416E-02 -.145E-02
0.152E+02 -.820E+03 -.320E+02 -.170E+02 0.864E+03 0.396E+02 0.181E+01 -.451E+02 -.773E+01 -.304E-03 0.479E-02 0.494E-03
-.249E+03 -.681E+03 0.241E+03 0.280E+03 0.687E+03 -.257E+03 -.309E+02 -.707E+01 0.156E+02 0.138E-02 -.571E-02 -.683E-02
-----------------------------------------------------------------------------------------------
-.849E+02 0.772E+02 0.376E+02 0.114E-12 0.796E-12 0.114E-12 0.849E+02 -.772E+02 -.375E+02 -.249E-02 -.586E-01 -.211E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51056 7.80317 0.67447 0.001853 0.003629 0.010488
6.51612 9.76073 4.81389 -0.001744 0.001430 0.003582
0.76273 7.79455 2.08403 0.002676 -0.001011 -0.002276
0.76492 9.71681 3.44188 -0.001580 0.009299 -0.002104
6.59550 13.75863 4.76865 0.020542 -0.032574 -0.086144
0.78915 13.61916 3.29788 -0.001335 -0.007072 0.041976
6.48824 11.63208 0.72393 0.006357 0.011912 0.000586
6.48298 5.82942 4.79296 0.001510 -0.001620 -0.003684
0.76067 11.61700 2.07896 0.003455 0.007873 0.003490
0.73350 5.80909 3.39844 -0.000442 -0.003280 0.000495
2.65336 16.59588 5.63151 -0.112930 0.727379 -0.002185
6.51660 7.81082 6.12456 -0.000891 -0.002388 0.003169
6.50949 9.74790 10.17526 -0.012515 0.001709 0.005746
0.76567 7.84666 7.53149 0.000993 0.004319 -0.013144
0.77282 9.84069 8.81329 0.001281 -0.005327 0.003175
6.53672 13.61997 10.30441 -0.020203 -0.019728 0.007783
0.80142 13.75724 8.88938 -0.019039 -0.567999 0.201901
6.52624 11.76455 6.06887 -0.011918 -0.000250 -0.007127
6.48281 5.81004 10.21385 0.004456 0.000912 -0.001886
0.77804 11.82050 7.48007 -0.002677 0.003237 -0.014885
0.73707 5.84190 8.83147 -0.000607 -0.000676 0.003839
2.68000 7.80425 0.67637 0.001378 0.002357 0.008942
2.68548 9.74138 4.80497 -0.000875 0.006979 -0.011593
4.59605 7.81031 2.08467 -0.000403 0.003912 -0.009146
4.60424 9.73585 3.44424 0.003521 0.004843 0.008734
2.67321 13.67485 4.72677 -0.013255 -0.025334 -0.124864
4.64577 13.76783 3.40685 0.049295 -0.133377 -0.024096
2.71855 11.62508 0.75070 -0.003168 0.014051 0.008781
2.64765 5.81886 4.79172 0.000781 -0.000528 -0.003271
4.61598 11.70432 2.17910 -0.003865 -0.021690 0.002862
4.56565 5.82390 3.40163 0.004787 -0.003082 0.002564
2.67500 7.79760 6.12155 0.001835 0.002795 0.006992
2.69545 9.75187 10.18256 -0.001064 0.001389 0.004400
4.59460 7.82232 7.51585 0.000621 -0.001683 -0.004271
4.60164 9.80191 8.79795 -0.004059 0.011965 0.007466
2.71769 13.60648 10.33627 -0.001856 -0.011446 0.001297
4.60606 13.72155 8.86778 0.025136 -0.001667 0.016466
2.69370 11.72792 6.07278 0.022893 0.000833 0.003960
2.65293 5.81109 10.21598 0.007621 -0.004402 -0.004385
4.61013 11.78028 7.48089 0.005239 -0.000669 0.012660
4.56724 5.82909 8.82806 0.002776 -0.002991 0.001709
4.53899 16.78767 8.03233 0.115173 -0.102151 0.166851
2.43236 14.91675 5.75843 0.476928 0.290848 -0.261615
0.86745 14.93439 2.25628 0.010788 -0.020435 0.003271
2.56615 4.51106 5.85408 0.000672 -0.003912 0.001652
0.64826 4.49802 2.34029 0.000640 -0.003827 -0.003536
2.78700 14.93497 0.50674 0.007288 -0.008331 -0.011603
0.83847 15.28494 8.46062 -0.003337 0.761805 -0.216036
2.56671 4.50700 0.44474 -0.000594 -0.004011 0.002821
0.65242 4.56273 7.73576 -0.001422 0.002050 -0.005661
6.70536 14.96735 5.86415 0.008006 0.038494 0.070020
4.73829 14.97519 2.25064 -0.044588 0.059998 0.096289
6.39555 4.52539 5.85961 0.001849 -0.003474 -0.000210
4.48347 4.51549 2.33989 0.002063 -0.002243 -0.002107
6.60559 14.95135 0.47235 0.003013 -0.009814 -0.022276
4.56452 15.12639 8.04970 -0.004643 -0.040336 -0.002974
6.39805 4.50611 0.44277 0.000933 -0.000763 0.002491
4.48134 4.54304 7.74066 -0.000221 -0.003384 -0.004753
0.10107 15.05594 1.60910 -0.000175 0.001432 0.012206
7.15529 4.44240 6.51203 0.001568 0.001141 -0.000275
1.40661 4.40816 1.68857 0.002705 -0.001356 -0.000049
2.01910 15.05017 1.16122 -0.006709 0.001262 0.005337
0.83475 15.88582 7.66021 0.106271 -0.126656 -0.021688
7.15642 4.41364 1.09444 0.002436 -0.002434 -0.001400
1.41472 4.46434 7.08787 0.002306 -0.001283 0.001226
7.31474 15.74227 5.82209 -0.029430 -0.000056 -0.080236
3.95071 15.09227 1.62858 -0.010662 -0.001781 0.005023
3.32424 4.42646 6.50774 0.003686 0.000043 -0.001586
5.24205 4.42295 1.68865 0.001204 -0.000737 -0.001322
5.84925 15.05319 1.14628 0.000595 0.009567 -0.001013
3.32541 4.41780 1.09634 0.000051 0.000608 -0.000029
5.24229 4.45342 7.08996 0.002410 -0.003487 0.000003
3.38365 19.04868 7.00626 -0.019132 0.589425 0.082087
3.48476 17.41794 6.88922 -0.365918 0.201713 0.678350
6.04991 17.24572 7.82444 0.060488 0.037361 -0.054506
2.09967 17.28954 4.29323 -0.878581 0.027894 -0.390194
4.13556 17.22651 9.51332 -0.045585 0.026584 0.090288
1.08165 16.78608 6.36592 -0.194429 -0.036645 0.227350
3.34795 20.02643 7.17756 0.003750 -0.547264 -0.094643
4.17870 16.67545 4.90678 0.836031 -1.097873 -0.325553
-----------------------------------------------------------------------------------
total drift: 0.044206 -0.017647 0.094945
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7689034440 eV
energy without entropy= -445.6958483504 energy(sigma->0) = -445.74455175
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.916 0.149 1.771
11 0.602 0.917 0.481 1.999
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 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.902 0.153 1.773
17 0.709 0.914 0.197 1.820
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 0.724 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 0.707 0.926 0.176 1.809
27 0.712 0.901 0.151 1.765
28 0.727 0.938 0.059 1.723
29 0.707 0.915 0.148 1.770
30 0.729 0.923 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 0.174 1.782
38 0.727 0.923 0.056 1.706
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.959 0.488 2.078
43 1.247 2.945 0.006 4.198
44 1.247 2.937 0.009 4.193
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 1.238 2.971 0.008 4.216
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.950 0.009 4.201
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 0.133 0.006 0.000 0.139
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 0.128 0.006 0.000 0.135
74 1.014 2.076 0.007 3.097
75 1.474 3.751 0.006 5.231
76 1.473 3.759 0.006 5.238
77 1.474 3.749 0.006 5.229
78 1.471 3.747 0.003 5.221
79 1.471 3.735 0.006 5.213
80 1.479 3.724 0.004 5.207
--------------------------------------------------
tot 61.81 110.39 5.07 177.28
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): 827.936
User time (sec): 826.024
System time (sec): 1.912
Elapsed time (sec): 827.977
Maximum memory used (kb): 1585332.
Average memory used (kb): N/A
Minor page faults: 175867
Major page faults: 0
Voluntary context switches: 9055