iterations/neb0_image09_iter57_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 20:57:17
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 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.861 0.543 0.439- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37
7 0.849 0.459 0.066- 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 0.100 0.459 0.193- 4 2.34 6 2.34 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.353 0.659 0.517- 76 1.62 80 1.68 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 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 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.62 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.386 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.62 6 2.37 27 2.38 38 2.38
27 0.609 0.541 0.310- 52 1.67 26 2.38 30 2.38 5 2.38
28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.36 26 2.38 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 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.588 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69
43 0.339 0.592 0.525- 26 1.62 11 1.71
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 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.605 0.780- 63 1.00 17 1.62
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 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.593 0.597 0.745- 37 1.63 42 1.67
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 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.112 0.626 0.702- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.949 0.623 0.530- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 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 0.436 0.754 0.655- 79 0.97
74 0.441 0.689 0.646- 42 1.69 11 1.73
75 0.783 0.681 0.719- 42 1.60
76 0.266 0.683 0.393- 11 1.62
77 0.547 0.679 0.886- 42 1.60
78 0.141 0.661 0.585- 11 1.79
79 0.437 0.792 0.659- 73 0.97
80 0.553 0.660 0.452- 11 1.68
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849658700 0.307890770 0.062613740
0.850220170 0.385219720 0.444442580
0.099583540 0.307608150 0.192679710
0.099925660 0.383578110 0.318014260
0.860873990 0.542556410 0.439446340
0.104412300 0.537945630 0.304946070
0.849024010 0.458874860 0.065988600
0.845903050 0.229938130 0.442292410
0.099896700 0.458734180 0.193038360
0.095659570 0.229163600 0.313661630
0.352896480 0.659158750 0.516985820
0.850094300 0.308155040 0.565182270
0.849901740 0.384478350 0.938593580
0.100019780 0.309578460 0.694567630
0.100776080 0.388287640 0.812581850
0.852043040 0.537689260 0.951203810
0.103311260 0.543365060 0.820844850
0.851185580 0.464287440 0.560699290
0.846007450 0.229249660 0.942599560
0.101390450 0.466949780 0.690644920
0.096254060 0.230450880 0.814937220
0.349507720 0.307914320 0.062675620
0.349999230 0.385500620 0.444314930
0.599565950 0.308059520 0.192591540
0.600292350 0.383976450 0.318440640
0.353639110 0.541228910 0.434714010
0.608983640 0.541298930 0.310498370
0.353302090 0.458757270 0.068507360
0.345565810 0.229806790 0.442132620
0.602984480 0.460584920 0.197984540
0.595796180 0.229614430 0.313877730
0.349167410 0.308214750 0.564463730
0.350715880 0.384701470 0.939625710
0.599278560 0.308704990 0.693562710
0.599922830 0.386825710 0.812307970
0.353643560 0.537022420 0.953516370
0.600569510 0.541605620 0.819073570
0.351374970 0.464384600 0.560377590
0.346225690 0.229245390 0.942753080
0.600958560 0.465108570 0.690992600
0.595994450 0.229961050 0.814593470
0.587566060 0.663050650 0.745921350
0.338727830 0.592014770 0.524822640
0.112881570 0.589547990 0.208318990
0.334893810 0.178260420 0.540424350
0.084606270 0.177432320 0.215923360
0.364051110 0.589269980 0.046987060
0.110282900 0.604610740 0.779628220
0.334864800 0.177740840 0.041078750
0.084960390 0.179912640 0.713906950
0.875392100 0.590724660 0.539249800
0.617129990 0.591287890 0.209635750
0.834645110 0.178469320 0.540777200
0.585008360 0.177980260 0.215838770
0.861220070 0.590051030 0.044507410
0.593413630 0.597249630 0.744555140
0.834874820 0.177733390 0.040895460
0.584845560 0.179140790 0.714344640
0.012362300 0.594243270 0.149047320
0.933788140 0.175264410 0.601019820
0.183603530 0.173860620 0.155804950
0.263579510 0.594199310 0.106758140
0.112433130 0.625701660 0.701665480
0.933893830 0.174038460 0.100964060
0.184516670 0.176016060 0.654201330
0.948947130 0.622590270 0.530112470
0.514631840 0.595649550 0.151957040
0.433983320 0.174749480 0.600561120
0.684013080 0.174371440 0.155723520
0.761990790 0.594741280 0.105777690
0.433861270 0.174196860 0.101215200
0.684156880 0.175542950 0.654325090
0.435780190 0.753605190 0.655072620
0.441482660 0.688986650 0.646499300
0.783284250 0.681135470 0.718530040
0.266407720 0.683371310 0.393131920
0.547100180 0.678870460 0.886062830
0.140811310 0.661349570 0.584988000
0.436962860 0.791965020 0.659140850
0.552561830 0.659831060 0.451908100
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)
0.84965870 0.30789077 0.06261374
0.85022017 0.38521972 0.44444258
0.09958354 0.30760815 0.19267971
0.09992566 0.38357811 0.31801426
0.86087399 0.54255641 0.43944634
0.10441230 0.53794563 0.30494607
0.84902401 0.45887486 0.06598860
0.84590305 0.22993813 0.44229241
0.09989670 0.45873418 0.19303836
0.09565957 0.22916360 0.31366163
0.35289648 0.65915875 0.51698582
0.85009430 0.30815504 0.56518227
0.84990174 0.38447835 0.93859358
0.10001978 0.30957846 0.69456763
0.10077608 0.38828764 0.81258185
0.85204304 0.53768926 0.95120381
0.10331126 0.54336506 0.82084485
0.85118558 0.46428744 0.56069929
0.84600745 0.22924966 0.94259956
0.10139045 0.46694978 0.69064492
0.09625406 0.23045088 0.81493722
0.34950772 0.30791432 0.06267562
0.34999923 0.38550062 0.44431493
0.59956595 0.30805952 0.19259154
0.60029235 0.38397645 0.31844064
0.35363911 0.54122891 0.43471401
0.60898364 0.54129893 0.31049837
0.35330209 0.45875727 0.06850736
0.34556581 0.22980679 0.44213262
0.60298448 0.46058492 0.19798454
0.59579618 0.22961443 0.31387773
0.34916741 0.30821475 0.56446373
0.35071588 0.38470147 0.93962571
0.59927856 0.30870499 0.69356271
0.59992283 0.38682571 0.81230797
0.35364356 0.53702242 0.95351637
0.60056951 0.54160562 0.81907357
0.35137497 0.46438460 0.56037759
0.34622569 0.22924539 0.94275308
0.60095856 0.46510857 0.69099260
0.59599445 0.22996105 0.81459347
0.58756606 0.66305065 0.74592135
0.33872783 0.59201477 0.52482264
0.11288157 0.58954799 0.20831899
0.33489381 0.17826042 0.54042435
0.08460627 0.17743232 0.21592336
0.36405111 0.58926998 0.04698706
0.11028290 0.60461074 0.77962822
0.33486480 0.17774084 0.04107875
0.08496039 0.17991264 0.71390695
0.87539210 0.59072466 0.53924980
0.61712999 0.59128789 0.20963575
0.83464511 0.17846932 0.54077720
0.58500836 0.17798026 0.21583877
0.86122007 0.59005103 0.04450741
0.59341363 0.59724963 0.74455514
0.83487482 0.17773339 0.04089546
0.58484556 0.17914079 0.71434464
0.01236230 0.59424327 0.14904732
0.93378814 0.17526441 0.60101982
0.18360353 0.17386062 0.15580495
0.26357951 0.59419931 0.10675814
0.11243313 0.62570166 0.70166548
0.93389383 0.17403846 0.10096406
0.18451667 0.17601606 0.65420133
0.94894713 0.62259027 0.53011247
0.51463184 0.59564955 0.15195704
0.43398332 0.17474948 0.60056112
0.68401308 0.17437144 0.15572352
0.76199079 0.59474128 0.10577769
0.43386127 0.17419686 0.10121520
0.68415688 0.17554295 0.65432509
0.43578019 0.75360519 0.65507262
0.44148266 0.68898665 0.64649930
0.78328425 0.68113547 0.71853004
0.26640772 0.68337131 0.39313192
0.54710018 0.67887046 0.88606283
0.14081131 0.66134957 0.58498800
0.43696286 0.79196502 0.65914085
0.55256183 0.65983106 0.45190810
position of ions in cartesian coordinates (Angst):
6.51101958 7.79770322 0.67856138
6.51532218 9.75615167 4.81653979
0.76311863 7.79054553 2.08812011
0.76574033 9.71457593 3.44640322
6.59696347 13.74089215 4.76239424
0.80012190 13.62411861 3.30477985
6.50615589 11.62155648 0.71513562
6.48223966 5.82345907 4.79323784
0.76551840 11.61799359 2.09200690
0.73304885 5.80384317 3.39923264
2.70428102 16.69398633 5.60270975
6.51435763 7.80439617 6.12502721
6.51288202 9.73737559 10.17178266
0.76646158 7.84044599 7.52720999
0.77225718 9.83385043 8.80616078
6.52929102 13.61762574 10.30844300
0.79168452 13.76137218 8.89570906
6.52272022 11.75863656 6.07644399
6.48303969 5.80602274 10.21519651
0.77696516 11.82606352 7.48469857
0.73760449 5.83644508 8.83168654
2.67831261 7.79829965 0.67923199
2.68207910 9.76326580 4.81515642
4.59453383 7.80197702 2.08716459
4.60010031 9.72466437 3.45102401
2.70997186 13.70727162 4.71110875
4.66670253 13.70904496 3.36495157
2.70738925 11.61857837 0.74243207
2.64810536 5.82013272 4.79150616
4.62073037 11.66486580 2.14560994
4.56564571 5.81526098 3.40157457
2.67570478 7.80590840 6.11724020
2.68757086 9.74302637 10.18296812
4.59233153 7.81832432 7.51631941
4.59726864 9.79682530 8.80319267
2.71000596 13.60073721 10.33350482
4.60222421 13.71681225 8.87651324
2.69262153 11.76109726 6.07295764
2.65316209 5.80591460 10.21686024
4.60520554 11.77943267 7.48846646
4.56716507 5.82403954 8.82796123
4.50257747 16.79255337 8.08374361
2.59570523 14.99348447 5.68763940
0.86502276 14.93101030 2.25760706
2.56632476 4.51465905 5.85671919
0.64834631 4.49368642 2.34001759
2.78976006 14.92396937 0.50921099
0.84510889 15.31249252 8.44903372
2.56610245 4.50150006 0.44518109
0.65105996 4.55650350 7.73679523
6.70821720 14.96081088 5.84399029
4.72912883 14.97507536 2.27187713
6.39596894 4.51994969 5.86054312
4.48297756 4.50756366 2.33910087
6.59961552 14.94375040 0.48233837
4.54738799 15.12606358 8.06893764
6.39772923 4.50131138 0.44319473
4.48173001 4.53695548 7.74153859
0.09473354 15.04992390 1.61526456
7.15571190 4.43878150 6.51340805
1.40697221 4.40322883 1.68849875
2.01983614 15.04881056 1.15696572
0.86158632 15.84664538 7.60413124
7.15652181 4.40773285 1.09417377
1.41396969 4.45781794 7.08974991
7.27187675 15.76784570 5.74496667
3.94367525 15.08553963 1.64679795
3.32565758 4.42574028 6.50843700
5.24166063 4.41616596 1.68761627
5.83921162 15.06253661 1.14634033
3.32472230 4.41174452 1.09689544
5.24276259 4.44583586 7.09109112
3.33942717 19.08595576 7.09919230
3.38312577 17.44941370 7.00628100
6.00238554 17.25057314 7.78689686
2.04150900 17.30719847 4.26047283
4.19248339 17.19320904 9.60249327
1.07905115 16.74947148 6.33966705
3.34849009 20.05746449 7.14328077
4.23433656 16.71101339 4.89744558
--------------------------------------------------------------------------------------------------------
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 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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 2350
Maximum index for augmentation-charges 4216 (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) : 0.2096874E+04 (-0.1161128E+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 = 24094.30005322
-Hartree energ DENC = -38268.55469639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24763838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00517472
eigenvalues EBANDS = -539.21164691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.87387590 eV
energy without entropy = 2096.86870118 energy(sigma->0) = 2096.87215100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239840E+04 (-0.2149731E+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 = 24094.30005322
-Hartree energ DENC = -38268.55469639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24763838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01434428
eigenvalues EBANDS = -2779.06125688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.96656451 eV
energy without entropy = -142.98090879 energy(sigma->0) = -142.97134593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3234736E+03 (-0.3201560E+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 = 24094.30005322
-Hartree energ DENC = -38268.55469639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24763838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01542691
eigenvalues EBANDS = -3102.50511731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.44019612 eV
energy without entropy = -466.42476921 energy(sigma->0) = -466.43505381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1275981E+02 (-0.1270926E+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 = 24094.30005322
-Hartree energ DENC = -38268.55469639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24763838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01643778
eigenvalues EBANDS = -3115.26391305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.20000274 eV
energy without entropy = -479.18356495 energy(sigma->0) = -479.19452348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4691283E+00 (-0.4688863E+00)
number of electron 325.9999784 magnetization
augmentation part 12.2064981 magnetization
Broyden mixing:
rms(total) = 0.42705E+01 rms(broyden)= 0.42671E+01
rms(prec ) = 0.44539E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38268.55469639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24763838
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01646275
eigenvalues EBANDS = -3115.73301637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66913103 eV
energy without entropy = -479.65266828 energy(sigma->0) = -479.66364344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3251040E+02 (-0.1424007E+02)
number of electron 325.9999816 magnetization
augmentation part 9.4550292 magnetization
Broyden mixing:
rms(total) = 0.27138E+01 rms(broyden)= 0.27119E+01
rms(prec ) = 0.27748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38673.92450677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48104091
PAW double counting = 19898.13196620 -19229.15071653
entropy T*S EENTRO = 0.00954034
eigenvalues EBANDS = -2697.88798594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15873436 eV
energy without entropy = -447.16827470 energy(sigma->0) = -447.16191448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1922236E+01 (-0.7503713E+01)
number of electron 325.9999823 magnetization
augmentation part 9.1044688 magnetization
Broyden mixing:
rms(total) = 0.13673E+01 rms(broyden)= 0.13655E+01
rms(prec ) = 0.14344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9932
1.1935 0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38729.85030210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51943752
PAW double counting = 26880.92694482 -26211.99929578
entropy T*S EENTRO = -0.01529505
eigenvalues EBANDS = -2647.84438768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.08097085 eV
energy without entropy = -449.06567580 energy(sigma->0) = -449.07587250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.2797739E+01 (-0.8253973E+00)
number of electron 325.9999820 magnetization
augmentation part 9.0856151 magnetization
Broyden mixing:
rms(total) = 0.86896E+00 rms(broyden)= 0.86723E+00
rms(prec ) = 0.92311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0487
1.4501 1.1610 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38737.51372011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04790087
PAW double counting = 30803.36015636 -30134.00693943
entropy T*S EENTRO = -0.02230913
eigenvalues EBANDS = -2640.33024819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28323221 eV
energy without entropy = -446.26092307 energy(sigma->0) = -446.27579583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5672540E+00 (-0.1538097E+01)
number of electron 325.9999819 magnetization
augmentation part 9.4110681 magnetization
Broyden mixing:
rms(total) = 0.49087E+00 rms(broyden)= 0.48792E+00
rms(prec ) = 0.56854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.1929 0.9659 0.9659 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38756.93512998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.72160621
PAW double counting = 33128.57051144 -32459.09013754
entropy T*S EENTRO = -0.00698619
eigenvalues EBANDS = -2623.29227757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.85048621 eV
energy without entropy = -446.84350002 energy(sigma->0) = -446.84815748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.8404917E+00 (-0.6785073E-01)
number of electron 325.9999819 magnetization
augmentation part 9.2042713 magnetization
Broyden mixing:
rms(total) = 0.32276E+00 rms(broyden)= 0.32046E+00
rms(prec ) = 0.35556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
2.2618 1.0745 1.0745 0.8733 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.78059407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52292557
PAW double counting = 34952.24766815 -34283.01479675
entropy T*S EENTRO = -0.05248080
eigenvalues EBANDS = -2598.11464401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00999449 eV
energy without entropy = -445.95751369 energy(sigma->0) = -445.99250089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1252253E+00 (-0.2423965E+00)
number of electron 325.9999820 magnetization
augmentation part 9.3226718 magnetization
Broyden mixing:
rms(total) = 0.41241E+00 rms(broyden)= 0.41004E+00
rms(prec ) = 0.48185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
2.2966 1.5220 0.9499 0.9499 0.5441 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38789.10254917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95692691
PAW double counting = 34999.98363736 -34330.70072186
entropy T*S EENTRO = 0.01438821
eigenvalues EBANDS = -2593.46882865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13521977 eV
energy without entropy = -446.14960798 energy(sigma->0) = -446.14001584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1182031E+00 (-0.1985055E+00)
number of electron 325.9999820 magnetization
augmentation part 9.1357005 magnetization
Broyden mixing:
rms(total) = 0.30344E+00 rms(broyden)= 0.30015E+00
rms(prec ) = 0.34166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
2.3697 2.3697 0.9787 0.9787 0.9546 0.5041 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38787.61123175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14141739
PAW double counting = 34991.12027473 -34321.79538187
entropy T*S EENTRO = -0.05130454
eigenvalues EBANDS = -2595.00271809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01701671 eV
energy without entropy = -445.96571217 energy(sigma->0) = -445.99991519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.3115759E-01 (-0.1482158E+00)
number of electron 325.9999820 magnetization
augmentation part 9.3177931 magnetization
Broyden mixing:
rms(total) = 0.33743E+00 rms(broyden)= 0.33533E+00
rms(prec ) = 0.39083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.4305 2.4305 0.9648 0.9648 0.9025 0.6817 0.4739 0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38785.05141131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88116053
PAW double counting = 34678.36148500 -34008.87580513
entropy T*S EENTRO = -0.02311142
eigenvalues EBANDS = -2597.52241938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04817430 eV
energy without entropy = -446.02506288 energy(sigma->0) = -446.04047049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.7889053E-01 (-0.4247220E-01)
number of electron 325.9999819 magnetization
augmentation part 9.2274124 magnetization
Broyden mixing:
rms(total) = 0.45907E-01 rms(broyden)= 0.40797E-01
rms(prec ) = 0.46770E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
2.4642 2.4642 1.2041 0.9398 0.9398 0.7452 0.7452 0.4665 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38784.05987754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97897141
PAW double counting = 34670.01610709 -34000.52679835
entropy T*S EENTRO = -0.07682966
eigenvalues EBANDS = -2598.48278413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96928377 eV
energy without entropy = -445.89245411 energy(sigma->0) = -445.94367388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8411388E-02 (-0.1650442E-02)
number of electron 325.9999819 magnetization
augmentation part 9.2234614 magnetization
Broyden mixing:
rms(total) = 0.48554E-01 rms(broyden)= 0.48314E-01
rms(prec ) = 0.55290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
2.5716 2.5716 1.2628 0.9474 0.9474 0.7489 0.7489 0.7751 0.4724 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38784.47488791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03607195
PAW double counting = 34669.76083570 -34000.26894971
entropy T*S EENTRO = -0.07927692
eigenvalues EBANDS = -2598.13341568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97769516 eV
energy without entropy = -445.89841823 energy(sigma->0) = -445.95126951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7764878E-04 (-0.5127687E-03)
number of electron 325.9999820 magnetization
augmentation part 9.2343531 magnetization
Broyden mixing:
rms(total) = 0.96568E-02 rms(broyden)= 0.93076E-02
rms(prec ) = 0.13241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.9330 2.3334 1.7101 0.9820 0.9820 0.8558 0.7079 0.7079 0.6184 0.4646
0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38784.45182022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05532824
PAW double counting = 34635.10948571 -33965.60873406
entropy T*S EENTRO = -0.07854613
eigenvalues EBANDS = -2598.18541377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97777281 eV
energy without entropy = -445.89922668 energy(sigma->0) = -445.95159076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2124302E-02 (-0.1557675E-03)
number of electron 325.9999820 magnetization
augmentation part 9.2291634 magnetization
Broyden mixing:
rms(total) = 0.11833E-01 rms(broyden)= 0.11817E-01
rms(prec ) = 0.14718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
3.0863 2.2735 2.2735 0.8930 0.8930 0.9592 0.9592 0.7432 0.7432 0.2927
0.4680 0.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38784.48176570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08917200
PAW double counting = 34623.97964447 -33954.48262830
entropy T*S EENTRO = -0.07926040
eigenvalues EBANDS = -2598.18698660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97989711 eV
energy without entropy = -445.90063670 energy(sigma->0) = -445.95347697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3479734E-02 (-0.8031122E-03)
number of electron 325.9999820 magnetization
augmentation part 9.2425523 magnetization
Broyden mixing:
rms(total) = 0.44050E-01 rms(broyden)= 0.43873E-01
rms(prec ) = 0.51346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
3.4711 2.3164 2.3164 1.2487 0.9604 0.9604 0.9234 0.9234 0.7406 0.7406
0.2927 0.4703 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38784.26959617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08544331
PAW double counting = 34612.48323904 -33942.99133276
entropy T*S EENTRO = -0.07805221
eigenvalues EBANDS = -2598.39500547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98337684 eV
energy without entropy = -445.90532463 energy(sigma->0) = -445.95735944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2140418E-02 (-0.1560826E-02)
number of electron 325.9999820 magnetization
augmentation part 9.2211091 magnetization
Broyden mixing:
rms(total) = 0.42003E-01 rms(broyden)= 0.41609E-01
rms(prec ) = 0.48035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
3.1147 2.5909 2.5909 1.8010 0.9222 0.9222 0.9764 0.9764 0.7853 0.7853
0.2927 0.4735 0.6063 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.56546366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08266735
PAW double counting = 34609.42119846 -33939.92840008
entropy T*S EENTRO = -0.07849634
eigenvalues EBANDS = -2599.09895042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98551726 eV
energy without entropy = -445.90702092 energy(sigma->0) = -445.95935181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6314022E-03 (-0.1384720E-03)
number of electron 325.9999820 magnetization
augmentation part 9.2320659 magnetization
Broyden mixing:
rms(total) = 0.67316E-02 rms(broyden)= 0.65259E-02
rms(prec ) = 0.74424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
3.8031 2.7817 2.1960 2.1960 0.9852 0.9852 0.9949 0.9949 0.7924 0.7924
0.2927 0.7111 0.7111 0.4726 0.5659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.31440584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06816568
PAW double counting = 34611.80590923 -33942.31004744
entropy T*S EENTRO = -0.07868143
eigenvalues EBANDS = -2599.33901629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98614866 eV
energy without entropy = -445.90746723 energy(sigma->0) = -445.95992152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1131136E-02 (-0.4670598E-04)
number of electron 325.9999820 magnetization
augmentation part 9.2326640 magnetization
Broyden mixing:
rms(total) = 0.35137E-02 rms(broyden)= 0.34877E-02
rms(prec ) = 0.40770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
4.9405 2.7430 2.4022 1.7296 1.1328 1.1328 1.0313 1.0313 0.8153 0.8153
0.2927 0.7292 0.7292 0.7108 0.4730 0.5517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.25497298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07562945
PAW double counting = 34611.76052555 -33942.26501485
entropy T*S EENTRO = -0.07890278
eigenvalues EBANDS = -2599.40647161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98727980 eV
energy without entropy = -445.90837702 energy(sigma->0) = -445.96097887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5063991E-03 (-0.2688972E-04)
number of electron 325.9999820 magnetization
augmentation part 9.2331477 magnetization
Broyden mixing:
rms(total) = 0.68763E-02 rms(broyden)= 0.68343E-02
rms(prec ) = 0.77598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
5.2187 2.9781 2.4007 1.7595 1.1975 1.1975 0.8848 0.8848 0.8985 0.8985
0.2927 0.7817 0.7817 0.7196 0.7196 0.4730 0.5569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.28747736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08169590
PAW double counting = 34615.31554886 -33945.82238086
entropy T*S EENTRO = -0.07894038
eigenvalues EBANDS = -2599.37815977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98778620 eV
energy without entropy = -445.90884581 energy(sigma->0) = -445.96147273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.2212712E-03 (-0.4250547E-05)
number of electron 325.9999820 magnetization
augmentation part 9.2332127 magnetization
Broyden mixing:
rms(total) = 0.43528E-02 rms(broyden)= 0.43526E-02
rms(prec ) = 0.49237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
5.8187 2.9107 2.3623 1.7942 1.7942 1.0454 1.0454 0.9667 0.9667 0.8232
0.8232 0.2927 0.7732 0.7732 0.6966 0.6966 0.4731 0.5490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.16909944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07660292
PAW double counting = 34616.43668355 -33946.94234161
entropy T*S EENTRO = -0.07897952
eigenvalues EBANDS = -2599.49280080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98800747 eV
energy without entropy = -445.90902795 energy(sigma->0) = -445.96168096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1538834E-03 (-0.7025612E-05)
number of electron 325.9999820 magnetization
augmentation part 9.2327008 magnetization
Broyden mixing:
rms(total) = 0.81538E-03 rms(broyden)= 0.75577E-03
rms(prec ) = 0.88131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
6.1722 3.0154 2.3169 2.3169 1.3241 1.3241 1.0175 1.0175 0.9650 0.9650
0.8195 0.8195 0.2927 0.7432 0.7432 0.7717 0.7717 0.4730 0.5559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.09898965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07458007
PAW double counting = 34615.44301673 -33945.94860757
entropy T*S EENTRO = -0.07899301
eigenvalues EBANDS = -2599.56109534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98816135 eV
energy without entropy = -445.90916834 energy(sigma->0) = -445.96183035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1326025E-03 (-0.1059927E-05)
number of electron 325.9999820 magnetization
augmentation part 9.2324755 magnetization
Broyden mixing:
rms(total) = 0.91159E-03 rms(broyden)= 0.90496E-03
rms(prec ) = 0.10695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
7.1127 3.1881 2.5408 2.5408 1.4505 1.0278 1.0278 0.9924 0.9924 1.1629
1.0498 0.8333 0.8333 0.2927 0.7507 0.7507 0.4730 0.7297 0.7139 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.08919770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07539080
PAW double counting = 34616.45964920 -33946.96545117
entropy T*S EENTRO = -0.07896852
eigenvalues EBANDS = -2599.57164399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98829395 eV
energy without entropy = -445.90932543 energy(sigma->0) = -445.96197111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.9453479E-04 (-0.8761252E-06)
number of electron 325.9999820 magnetization
augmentation part 9.2323214 magnetization
Broyden mixing:
rms(total) = 0.79206E-03 rms(broyden)= 0.79182E-03
rms(prec ) = 0.93023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
7.2714 3.2864 2.5712 2.4607 1.5332 1.2014 1.2014 0.9664 0.9664 0.9734
0.9734 0.8357 0.8357 0.2927 0.8807 0.7617 0.7617 0.4730 0.7174 0.7174
0.5539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.07940210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07613778
PAW double counting = 34616.93934537 -33947.44534628
entropy T*S EENTRO = -0.07896071
eigenvalues EBANDS = -2599.58208997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98838849 eV
energy without entropy = -445.90942778 energy(sigma->0) = -445.96206825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2054959E-04 (-0.3310046E-06)
number of electron 325.9999820 magnetization
augmentation part 9.2327329 magnetization
Broyden mixing:
rms(total) = 0.88525E-03 rms(broyden)= 0.87692E-03
rms(prec ) = 0.10133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
7.3851 3.2161 2.8591 2.5188 1.7546 1.7546 1.0461 1.0461 1.1034 1.1034
1.0067 1.0067 0.8284 0.8284 0.2927 0.7648 0.7648 0.4730 0.7556 0.7556
0.7383 0.5546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.08205811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07627155
PAW double counting = 34616.86088042 -33947.36708193
entropy T*S EENTRO = -0.07895237
eigenvalues EBANDS = -2599.57939602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98840904 eV
energy without entropy = -445.90945667 energy(sigma->0) = -445.96209158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3420809E-04 (-0.3734018E-06)
number of electron 325.9999820 magnetization
augmentation part 9.2324839 magnetization
Broyden mixing:
rms(total) = 0.35371E-03 rms(broyden)= 0.34936E-03
rms(prec ) = 0.37975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
7.5999 3.8743 2.8531 2.2592 2.2592 1.7008 0.9896 0.9896 1.1277 1.1277
0.9848 0.9848 0.8345 0.8345 0.2927 0.8769 0.8769 0.7600 0.7600 0.4730
0.5547 0.7304 0.7304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.06728953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07625587
PAW double counting = 34616.49879625 -33947.00528229
entropy T*S EENTRO = -0.07896268
eigenvalues EBANDS = -2599.59388829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98844325 eV
energy without entropy = -445.90948057 energy(sigma->0) = -445.96212235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1262792E-04 (-0.1380997E-06)
number of electron 325.9999820 magnetization
augmentation part 9.2323299 magnetization
Broyden mixing:
rms(total) = 0.70862E-03 rms(broyden)= 0.70718E-03
rms(prec ) = 0.80175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
7.6479 4.1293 2.8583 2.4026 2.4026 1.5476 1.1635 1.1635 0.9816 0.9816
1.0304 1.0304 0.2927 0.8285 0.8285 0.9394 0.9394 0.4730 0.7727 0.7727
0.5546 0.7354 0.7354 0.7129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.06472671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07654666
PAW double counting = 34616.81220737 -33947.31879472
entropy T*S EENTRO = -0.07896631
eigenvalues EBANDS = -2599.59664959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98845587 eV
energy without entropy = -445.90948956 energy(sigma->0) = -445.96213377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4041129E-05 (-0.1139688E-06)
number of electron 325.9999820 magnetization
augmentation part 9.2323299 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24094.30005322
-Hartree energ DENC = -38783.06414738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07664026
PAW double counting = 34616.81086677 -33947.31737543
entropy T*S EENTRO = -0.07896618
eigenvalues EBANDS = -2599.59740537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98845991 eV
energy without entropy = -445.90949373 energy(sigma->0) = -445.96213785
--------------------------------------------------------------------------------------------------------
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 -89.9427 2 -89.9448 3 -89.9359 4 -89.9271 5 -90.0736
6 -90.0932 7 -89.8169 8 -90.2840 9 -89.8093 10 -90.2763
11 -89.7420 12 -89.9036 13 -89.9431 14 -89.9316 15 -90.0253
16 -90.2445 17 -90.1933 18 -89.9249 19 -90.2702 20 -89.9845
21 -90.2853 22 -89.9388 23 -89.9506 24 -89.9407 25 -89.9176
26 -89.9997 27 -90.1576 28 -89.8116 29 -90.2865 30 -89.8388
31 -90.2786 32 -89.9062 33 -89.9485 34 -89.9171 35 -89.9937
36 -90.2119 37 -90.3148 38 -89.9194 39 -90.2683 40 -89.9828
41 -90.2820 42 -90.0297 43 -76.0729 44 -76.8543 45 -77.0565
46 -77.0566 47 -76.8114 48 -76.2236 49 -77.0566 50 -77.0651
51 -76.3743 52 -76.8399 53 -77.0480 54 -77.0557 55 -76.8431
56 -76.5358 57 -77.0596 58 -77.0530 59 -40.0391 60 -40.3641
61 -40.3922 62 -39.9416 63 -39.3348 64 -40.3917 65 -40.3682
66 -39.8849 67 -40.0136 68 -40.3758 69 -40.3891 70 -39.9243
71 -40.3899 72 -40.3603 73 -37.5557 74 -67.8785 75 -80.2008
76 -79.4399 77 -80.2631 78 -79.6151 79 -77.7799 80 -79.1707
E-fermi : -0.9619 XC(G=0): -5.5307 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6577 2.00000
2 -24.1520 2.00000
3 -24.0278 2.00000
4 -23.3353 2.00000
5 -22.9440 2.00000
6 -22.0645 2.00000
7 -21.7954 2.00000
8 -21.7522 2.00000
9 -21.6857 2.00000
10 -21.2663 2.00000
11 -21.2649 2.00000
12 -21.2633 2.00000
13 -21.2591 2.00000
14 -21.1015 2.00000
15 -21.0551 2.00000
16 -20.8274 2.00000
17 -20.7674 2.00000
18 -20.6157 2.00000
19 -20.5374 2.00000
20 -20.4850 2.00000
21 -20.3274 2.00000
22 -20.0580 2.00000
23 -14.8234 2.00000
24 -12.4459 2.00000
25 -11.7514 2.00000
26 -11.4412 2.00000
27 -11.3741 2.00000
28 -11.0060 2.00000
29 -10.9505 2.00000
30 -10.8208 2.00000
31 -10.6335 2.00000
32 -10.4923 2.00000
33 -10.4817 2.00000
34 -10.3710 2.00000
35 -10.3623 2.00000
36 -10.2309 2.00000
37 -10.1819 2.00000
38 -10.1353 2.00000
39 -10.1177 2.00000
40 -10.0690 2.00000
41 -9.7466 2.00000
42 -9.7262 2.00000
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44 -9.6261 2.00000
45 -9.5637 2.00000
46 -9.3611 2.00000
47 -9.2718 2.00000
48 -9.2454 2.00000
49 -9.1013 2.00000
50 -8.9079 2.00000
51 -8.8966 2.00000
52 -8.7485 2.00000
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55 -8.3576 2.00000
56 -8.1598 2.00000
57 -7.9322 2.00000
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60 -7.7733 2.00000
61 -7.7244 2.00000
62 -7.6341 2.00000
63 -7.4858 2.00000
64 -7.2920 2.00000
65 -7.1923 2.00000
66 -7.0825 2.00000
67 -7.0326 2.00000
68 -6.9899 2.00000
69 -6.9283 2.00000
70 -6.9189 2.00000
71 -6.8358 2.00000
72 -6.6936 2.00000
73 -6.5847 2.00000
74 -6.5262 2.00000
75 -6.3632 2.00000
76 -6.3384 2.00000
77 -6.2804 2.00000
78 -6.2370 2.00000
79 -6.0929 2.00000
80 -5.9305 2.00000
81 -5.9016 2.00000
82 -5.8851 2.00000
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84 -5.7793 2.00000
85 -5.6589 2.00000
86 -5.6044 2.00000
87 -5.5495 2.00000
88 -5.5100 2.00000
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90 -5.1935 2.00000
91 -5.1379 2.00000
92 -5.0988 2.00000
93 -5.0843 2.00000
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95 -5.0502 2.00000
96 -4.9634 2.00000
97 -4.9373 2.00000
98 -4.8463 2.00000
99 -4.8147 2.00000
100 -4.8041 2.00000
101 -4.7822 2.00000
102 -4.7281 2.00000
103 -4.7244 2.00000
104 -4.6734 2.00000
105 -4.6713 2.00000
106 -4.6140 2.00000
107 -4.5634 2.00000
108 -4.5231 2.00000
109 -4.5048 2.00000
110 -4.4838 2.00000
111 -4.4422 2.00000
112 -4.3081 2.00000
113 -4.2773 2.00000
114 -4.2124 2.00000
115 -4.2031 2.00000
116 -4.1877 2.00000
117 -4.1252 2.00000
118 -4.1132 2.00000
119 -4.0670 2.00000
120 -3.9913 2.00000
121 -3.9388 2.00000
122 -3.8704 2.00000
123 -3.8300 2.00000
124 -3.7949 2.00000
125 -3.7330 2.00000
126 -3.6863 2.00000
127 -3.6159 2.00000
128 -3.6127 2.00000
129 -3.5699 2.00000
130 -3.5651 2.00000
131 -3.5318 2.00000
132 -3.4721 2.00000
133 -3.3711 2.00000
134 -3.2971 2.00000
135 -3.2380 2.00000
136 -3.2326 2.00000
137 -2.9252 2.00000
138 -2.6909 2.00000
139 -2.6807 2.00000
140 -2.6189 2.00000
141 -2.5100 2.00000
142 -2.4355 2.00000
143 -2.4174 2.00000
144 -2.3835 2.00000
145 -2.3779 2.00000
146 -2.3241 2.00000
147 -2.3106 2.00000
148 -2.3006 2.00000
149 -2.2689 2.00000
150 -2.1583 2.00000
151 -2.0852 2.00000
152 -2.0492 2.00000
153 -2.0347 2.00000
154 -2.0020 2.00000
155 -1.9645 2.00000
156 -1.9159 2.00000
157 -1.8569 2.00000
158 -1.7405 2.00000
159 -1.6547 2.00001
160 -1.5262 2.00049
161 -1.0960 1.89847
162 -1.0030 1.33983
163 -0.9840 1.18603
164 -0.6617 -0.05522
165 0.2252 -0.00000
166 0.5485 -0.00000
167 0.5549 -0.00000
168 0.6168 -0.00000
169 0.6177 -0.00000
170 0.6249 -0.00000
171 0.8046 -0.00000
172 0.8394 -0.00000
173 0.8842 -0.00000
174 0.8972 -0.00000
175 0.9917 -0.00000
176 1.0906 -0.00000
177 1.1452 -0.00000
178 1.2792 -0.00000
179 1.5275 -0.00000
180 1.5363 -0.00000
181 1.6258 -0.00000
182 1.6423 -0.00000
183 1.9756 -0.00000
184 1.9900 -0.00000
185 2.0478 -0.00000
186 2.1289 -0.00000
187 2.1847 -0.00000
188 2.2283 -0.00000
189 2.3152 -0.00000
190 2.3505 -0.00000
191 2.3791 -0.00000
192 2.3990 -0.00000
193 2.4484 -0.00000
194 2.4869 -0.00000
195 2.5398 -0.00000
196 2.7073 -0.00000
197 2.7209 -0.00000
198 2.7644 -0.00000
199 2.9118 -0.00000
200 2.9909 -0.00000
201 3.0845 -0.00000
202 3.0955 -0.00000
203 3.1051 -0.00000
204 3.1399 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6569 2.00000
2 -24.1510 2.00000
3 -24.0276 2.00000
4 -23.3361 2.00000
5 -22.9422 2.00000
6 -22.0635 2.00000
7 -21.6396 2.00000
8 -21.6362 2.00000
9 -21.6061 2.00000
10 -21.6032 2.00000
11 -21.5178 2.00000
12 -21.4964 2.00000
13 -20.9479 2.00000
14 -20.9453 2.00000
15 -20.9091 2.00000
16 -20.9053 2.00000
17 -20.6690 2.00000
18 -20.6614 2.00000
19 -20.6130 2.00000
20 -20.5166 2.00000
21 -20.3304 2.00000
22 -20.0581 2.00000
23 -14.8224 2.00000
24 -11.9153 2.00000
25 -11.9127 2.00000
26 -11.2729 2.00000
27 -11.2595 2.00000
28 -11.0292 2.00000
29 -11.0239 2.00000
30 -10.9087 2.00000
31 -10.9065 2.00000
32 -10.7216 2.00000
33 -10.7055 2.00000
34 -10.5912 2.00000
35 -10.5585 2.00000
36 -10.3811 2.00000
37 -10.3740 2.00000
38 -10.3373 2.00000
39 -10.3304 2.00000
40 -9.7842 2.00000
41 -9.7582 2.00000
42 -9.6488 2.00000
43 -9.6393 2.00000
44 -9.5867 2.00000
45 -9.4828 2.00000
46 -9.4772 2.00000
47 -9.4265 2.00000
48 -9.3549 2.00000
49 -9.2503 2.00000
50 -8.7504 2.00000
51 -8.7091 2.00000
52 -8.5833 2.00000
53 -8.5494 2.00000
54 -8.5294 2.00000
55 -8.4439 2.00000
56 -8.2737 2.00000
57 -8.1091 2.00000
58 -7.7163 2.00000
59 -7.6541 2.00000
60 -7.6243 2.00000
61 -7.6079 2.00000
62 -7.5202 2.00000
63 -7.4155 2.00000
64 -7.2664 2.00000
65 -7.0227 2.00000
66 -6.9495 2.00000
67 -6.8352 2.00000
68 -6.7637 2.00000
69 -6.7286 2.00000
70 -6.5752 2.00000
71 -6.5095 2.00000
72 -6.4142 2.00000
73 -6.2815 2.00000
74 -6.1748 2.00000
75 -6.1177 2.00000
76 -6.0425 2.00000
77 -6.0292 2.00000
78 -5.9965 2.00000
79 -5.8886 2.00000
80 -5.8538 2.00000
81 -5.8436 2.00000
82 -5.7058 2.00000
83 -5.6406 2.00000
84 -5.5447 2.00000
85 -5.5414 2.00000
86 -5.4608 2.00000
87 -5.4557 2.00000
88 -5.4293 2.00000
89 -5.3628 2.00000
90 -5.3124 2.00000
91 -5.3002 2.00000
92 -5.2493 2.00000
93 -5.1960 2.00000
94 -5.1391 2.00000
95 -5.1101 2.00000
96 -5.0592 2.00000
97 -5.0245 2.00000
98 -5.0133 2.00000
99 -4.9765 2.00000
100 -4.9544 2.00000
101 -4.8681 2.00000
102 -4.8069 2.00000
103 -4.7692 2.00000
104 -4.7342 2.00000
105 -4.6320 2.00000
106 -4.6058 2.00000
107 -4.5935 2.00000
108 -4.5704 2.00000
109 -4.5280 2.00000
110 -4.4702 2.00000
111 -4.4415 2.00000
112 -4.4025 2.00000
113 -4.3704 2.00000
114 -4.3173 2.00000
115 -4.2691 2.00000
116 -4.2197 2.00000
117 -4.1968 2.00000
118 -4.1428 2.00000
119 -4.1144 2.00000
120 -4.0466 2.00000
121 -4.0168 2.00000
122 -3.9870 2.00000
123 -3.9481 2.00000
124 -3.9190 2.00000
125 -3.8760 2.00000
126 -3.8297 2.00000
127 -3.7773 2.00000
128 -3.7563 2.00000
129 -3.6905 2.00000
130 -3.6120 2.00000
131 -3.4504 2.00000
132 -3.4157 2.00000
133 -3.3746 2.00000
134 -3.3729 2.00000
135 -3.3078 2.00000
136 -3.2994 2.00000
137 -3.2458 2.00000
138 -3.1740 2.00000
139 -3.1339 2.00000
140 -3.1077 2.00000
141 -3.0635 2.00000
142 -2.9948 2.00000
143 -2.9610 2.00000
144 -2.8931 2.00000
145 -2.6428 2.00000
146 -2.5512 2.00000
147 -2.4197 2.00000
148 -2.4160 2.00000
149 -2.3044 2.00000
150 -2.2903 2.00000
151 -2.2218 2.00000
152 -2.2174 2.00000
153 -2.1248 2.00000
154 -2.1162 2.00000
155 -2.0110 2.00000
156 -1.9880 2.00000
157 -1.9653 2.00000
158 -1.9491 2.00000
159 -1.8983 2.00000
160 -1.8642 2.00000
161 -1.8101 2.00000
162 -1.7370 2.00000
163 -1.6573 2.00001
164 -0.9906 1.23987
165 0.3043 -0.00000
166 0.3189 -0.00000
167 0.7591 -0.00000
168 0.7672 -0.00000
169 1.4310 -0.00000
170 1.4827 -0.00000
171 1.5406 -0.00000
172 1.5526 -0.00000
173 1.5677 -0.00000
174 1.5855 -0.00000
175 1.6974 -0.00000
176 1.7079 -0.00000
177 1.8765 -0.00000
178 1.9082 -0.00000
179 2.1174 -0.00000
180 2.1439 -0.00000
181 2.1566 -0.00000
182 2.1780 -0.00000
183 2.2754 -0.00000
184 2.2825 -0.00000
185 2.2905 -0.00000
186 2.3181 -0.00000
187 2.3380 -0.00000
188 2.3617 -0.00000
189 2.5008 -0.00000
190 2.5286 -0.00000
191 2.5518 -0.00000
192 2.5817 -0.00000
193 2.7206 -0.00000
194 2.7613 -0.00000
195 3.2200 -0.00000
196 3.2335 -0.00000
197 3.3228 -0.00000
198 3.3592 -0.00000
199 3.3999 -0.00000
200 3.4099 -0.00000
201 3.4630 -0.00000
202 3.4673 -0.00000
203 3.5495 -0.00000
204 3.5960 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6573 2.00000
2 -24.1515 2.00000
3 -24.0274 2.00000
4 -23.3349 2.00000
5 -22.9434 2.00000
6 -22.0640 2.00000
7 -21.7785 2.00000
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11 -21.2650 2.00000
12 -21.2635 2.00000
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106 -4.6044 2.00000
107 -4.5777 2.00000
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115 -4.1381 2.00000
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118 -4.0050 2.00000
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120 -3.9127 2.00000
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128 -3.5159 2.00000
129 -3.4988 2.00000
130 -3.4940 2.00000
131 -3.4031 2.00000
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133 -3.2973 2.00000
134 -3.2209 2.00000
135 -3.2088 2.00000
136 -3.0531 2.00000
137 -3.0218 2.00000
138 -2.9552 2.00000
139 -2.9027 2.00000
140 -2.8198 2.00000
141 -2.7689 2.00000
142 -2.7601 2.00000
143 -2.6938 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 30270.01929-36049.02609 29873.24099 56.69278 53.77039 -2.19734
Hartree 34678.78166-29672.51355 33776.77321 12.54691 65.48899 13.74193
E(xc) -1328.19707 -1329.76723 -1327.52427 0.28700 -0.18425 -0.24648
Local -69207.11219 61455.40734-67871.54367 -67.27520 -127.15957 -19.81496
n-local 888.77281 907.76669 908.31739 -1.15002 0.56697 3.93081
augment -22.29043 -20.82855 -24.10271 -0.24317 0.39232 0.88712
Kinetic 4568.22725 4545.31654 4502.62404 -1.95321 7.35900 2.82209
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2420174 -19.0881979 -17.6583547 -1.0949077 0.2338486 -0.8768211
in kB -5.5166588 -14.5405721 -13.4513788 -0.8340538 0.1781359 -0.6679248
external PRESSURE = -11.1695366 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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0.404E+02 -.878E+02 0.309E+02 -.455E+02 0.889E+02 -.354E+02 0.513E+01 -.106E+01 0.441E+01 0.761E-04 -.116E-04 0.116E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.802E+00 -.468E+01 0.866E-06 0.431E-04 -.136E-04
-.417E+02 0.111E+03 0.313E+02 0.470E+02 -.112E+03 -.360E+02 -.531E+01 0.873E+00 0.470E+01 0.215E-04 -.805E-04 -.245E-04
0.403E+02 -.861E+02 -.277E+02 -.453E+02 0.872E+02 0.320E+02 0.499E+01 -.109E+01 -.431E+01 -.794E-04 0.210E-04 0.121E-03
0.870E+01 -.981E+02 0.171E+02 -.851E+01 0.102E+03 -.232E+02 -.907E-01 -.401E+01 0.590E+01 0.445E-04 0.148E-03 -.890E-04
-.417E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.894E+00 -.469E+01 -.476E-05 -.764E-04 0.673E-05
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.922E+00 0.463E+01 0.636E-05 0.399E-04 0.998E-05
-.217E+02 -.127E+03 0.268E+02 0.260E+02 0.134E+03 -.274E+02 -.435E+01 -.646E+01 0.548E+00 -.987E-04 -.738E-04 0.569E-04
0.387E+02 -.847E+02 0.300E+02 -.440E+02 0.857E+02 -.343E+02 0.526E+01 -.101E+01 0.431E+01 0.858E-04 -.539E-06 0.130E-03
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.860E+00 -.469E+01 0.106E-04 0.361E-04 -.662E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.879E+00 0.470E+01 0.857E-05 -.805E-04 -.199E-04
0.324E+02 -.861E+02 -.311E+02 -.373E+02 0.872E+02 0.354E+02 0.484E+01 -.104E+01 -.433E+01 -.711E-04 0.933E-05 0.109E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.867E+00 -.470E+01 0.212E-04 -.820E-04 0.274E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.870E+00 0.465E+01 0.137E-04 0.395E-04 -.283E-05
0.471E+01 -.521E+02 -.121E+01 -.485E+01 0.448E+02 0.835E+00 0.932E-01 0.712E+01 0.327E+00 0.265E-05 -.399E-03 -.264E-04
0.282E+02 -.595E+03 -.598E+02 -.337E+02 0.609E+03 0.597E+02 0.553E+01 -.140E+02 0.149E+00 -.157E-04 0.214E-03 0.518E-04
-.209E+03 -.822E+03 -.484E+02 0.253E+03 0.837E+03 0.393E+02 -.444E+02 -.149E+02 0.916E+01 -.125E-03 0.513E-03 -.785E-03
0.126E+03 -.867E+03 0.336E+03 -.144E+03 0.885E+03 -.373E+03 0.176E+02 -.183E+02 0.371E+02 0.253E-03 -.196E-03 0.919E-03
0.395E+02 -.804E+03 -.320E+03 -.490E+02 0.817E+03 0.365E+03 0.950E+01 -.133E+02 -.443E+02 -.354E-03 0.216E-03 -.897E-03
0.190E+03 -.752E+03 -.309E+02 -.212E+03 0.762E+03 0.377E+02 0.221E+02 -.100E+02 -.681E+01 0.320E-03 0.697E-03 0.532E-03
0.105E+02 -.816E+03 -.227E+02 -.102E+02 0.864E+03 0.247E+02 -.289E+00 -.471E+02 -.196E+01 -.183E-04 -.910E-03 -.323E-04
-.240E+03 -.700E+03 0.231E+03 0.273E+03 0.703E+03 -.247E+03 -.330E+02 -.349E+01 0.154E+02 0.160E-03 0.325E-03 0.115E-02
-----------------------------------------------------------------------------------------------
-.749E+02 0.715E+02 0.355E+02 0.568E-13 0.682E-12 0.142E-12 0.749E+02 -.716E+02 -.355E+02 0.491E-04 0.568E-02 0.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51102 7.79770 0.67856 0.000978 0.010318 0.002654
6.51532 9.75615 4.81654 -0.001806 0.012261 0.000913
0.76312 7.79055 2.08812 0.002698 0.005882 0.001610
0.76574 9.71458 3.44640 -0.002482 0.004230 0.011219
6.59696 13.74089 4.76239 0.006256 -0.013898 0.003395
0.80012 13.62412 3.30478 0.035596 0.008975 -0.008176
6.50616 11.62156 0.71514 -0.006178 0.007360 -0.004064
6.48224 5.82346 4.79324 -0.001039 -0.005018 -0.002023
0.76552 11.61799 2.09201 -0.000729 -0.020962 -0.029553
0.73305 5.80384 3.39923 0.002652 -0.000502 0.005159
2.70428 16.69399 5.60271 -0.084890 0.035227 0.198870
6.51436 7.80440 6.12503 0.002030 0.000394 0.003900
6.51288 9.73738 10.17178 0.005151 0.007244 -0.012860
0.76646 7.84045 7.52721 0.001609 -0.001230 -0.008082
0.77226 9.83385 8.80616 -0.001321 0.002191 -0.004126
6.52929 13.61763 10.30844 0.011716 0.017001 -0.007196
0.79168 13.76137 8.89571 0.025559 0.249458 -0.073491
6.52272 11.75864 6.07644 0.003588 0.003328 -0.008252
6.48304 5.80602 10.21520 0.002704 -0.001462 -0.003620
0.77697 11.82606 7.48470 -0.005274 -0.019393 -0.010381
0.73760 5.83645 8.83169 0.002339 0.005253 -0.002071
2.67831 7.79830 0.67923 0.003987 -0.002140 0.003976
2.68208 9.76327 4.81516 0.005865 -0.041771 -0.032455
4.59453 7.80198 2.08716 0.000529 0.010471 0.000616
4.60010 9.72466 3.45102 0.007390 0.014885 -0.001087
2.70997 13.70727 4.71111 -0.008677 0.030482 0.067760
4.66670 13.70904 3.36495 -0.021692 0.037229 0.002424
2.70739 11.61858 0.74243 0.014034 -0.005834 0.014804
2.64811 5.82013 4.79151 0.000580 0.002413 -0.006199
4.62073 11.66487 2.14561 0.008689 0.013495 0.001690
4.56565 5.81526 3.40157 0.000828 -0.000233 0.000803
2.67570 7.80591 6.11724 0.000542 -0.017912 0.014467
2.68757 9.74303 10.18297 0.004669 -0.003479 -0.010075
4.59233 7.81832 7.51632 0.003514 0.008484 -0.003101
4.59727 9.79683 8.80319 0.007049 0.009078 -0.003963
2.71001 13.60074 10.33350 0.000940 0.011693 0.015424
4.60222 13.71681 8.87651 -0.013864 0.065603 -0.015749
2.69262 11.76110 6.07296 0.006467 -0.012121 0.015012
2.65316 5.80591 10.21686 0.001612 -0.007719 -0.001397
4.60521 11.77943 7.48847 0.011155 -0.004984 -0.006473
4.56717 5.82404 8.82796 0.001795 0.001394 0.002896
4.50258 16.79255 8.08374 -0.026075 -0.007165 -0.052087
2.59571 14.99348 5.68764 0.003941 -0.042889 -0.082353
0.86502 14.93101 2.25761 0.005554 0.002097 0.013914
2.56632 4.51466 5.85672 -0.000355 0.008981 0.004302
0.64835 4.49369 2.34002 0.002629 0.001516 0.000910
2.78976 14.92397 0.50921 -0.001101 -0.002173 -0.000702
0.84511 15.31249 8.44903 -0.029952 -0.313532 0.227880
2.56610 4.50150 0.44518 0.000595 -0.001521 0.001330
0.65106 4.55650 7.73680 0.001461 0.003051 0.001017
6.70822 14.96081 5.84399 0.039802 0.044288 0.001594
4.72913 14.97508 2.27188 0.013673 -0.021452 0.007138
6.39597 4.51995 5.86054 0.002829 -0.002108 -0.000258
4.48298 4.50756 2.33910 0.002423 -0.002264 0.002349
6.59962 14.94375 0.48234 0.005547 0.006461 -0.009637
4.54739 15.12606 8.06894 -0.016954 0.004006 0.022865
6.39773 4.50131 0.44319 0.001651 -0.001329 -0.001467
4.48173 4.53696 7.74154 0.002415 0.000331 0.001314
0.09473 15.04992 1.61526 -0.013286 0.007075 -0.018116
7.15571 4.43878 6.51341 0.000390 -0.002614 0.000066
1.40697 4.40323 1.68850 0.001351 0.000482 0.001373
2.01984 15.04881 1.15697 -0.015381 0.003453 0.006238
0.86159 15.84665 7.60413 0.100533 0.085428 -0.197917
7.15652 4.40773 1.09417 0.001075 -0.000927 -0.000318
1.41397 4.45782 7.08975 0.002167 0.003983 0.000508
7.27188 15.76785 5.74497 -0.044461 -0.048608 0.026804
3.94368 15.08554 1.64680 0.007021 0.004707 -0.013936
3.32566 4.42574 6.50844 0.001889 0.006710 -0.000601
5.24166 4.41617 1.68762 -0.000212 -0.002111 0.000664
5.83921 15.06254 1.14634 -0.003670 -0.003932 0.010164
3.32472 4.41174 1.09690 0.001988 -0.001132 0.000324
5.24276 4.44584 7.09109 0.002341 -0.000460 0.002358
3.33943 19.08596 7.09919 -0.047406 -0.161768 -0.051612
3.38313 17.44941 7.00628 0.012390 -0.064629 0.057989
6.00239 17.25057 7.78690 -0.050534 0.044260 0.010751
2.04151 17.30720 4.26047 -0.107782 0.055803 0.022945
4.19248 17.19321 9.60249 -0.012793 -0.000631 -0.073075
1.07905 16.74947 6.33967 -0.000207 -0.045044 0.010289
3.34849 20.05746 7.14328 0.000722 0.284797 0.045207
4.23434 16.71101 4.89745 0.121218 -0.256834 -0.091415
-----------------------------------------------------------------------------------
total drift: 0.030628 -0.030995 0.059322
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9884599146 eV
energy without entropy= -445.9094937331 energy(sigma->0) = -445.96213785
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.705 0.919 0.173 1.797
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.893 0.458 1.947
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.718 0.903 0.153 1.775
17 0.708 0.903 0.182 1.793
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.061 1.714
24 0.725 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.706 0.925 0.183 1.814
27 0.714 0.904 0.152 1.770
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.718 0.906 0.154 1.779
37 0.707 0.903 0.176 1.786
38 0.727 0.921 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.948 0.478 2.054
43 1.244 2.951 0.006 4.201
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.953 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
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 0.140
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
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 0.133 0.007 0.000 0.141
74 1.009 2.072 0.006 3.088
75 1.475 3.748 0.006 5.228
76 1.473 3.752 0.005 5.230
77 1.474 3.748 0.006 5.228
78 1.471 3.740 0.003 5.214
79 1.471 3.746 0.007 5.223
80 1.475 3.733 0.004 5.212
--------------------------------------------------
tot 61.81 110.33 5.03 177.17
total amount of memory used by VASP MPI-rank0 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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): 785.757
User time (sec): 783.765
System time (sec): 1.992
Elapsed time (sec): 785.826
Maximum memory used (kb): 1602212.
Average memory used (kb): N/A
Minor page faults: 190374
Major page faults: 0
Voluntary context switches: 8228