iterations/neb0_image08_iter4_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 08:41:48
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.860 0.543 0.439- 51 1.64 6 2.37 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.347 0.655 0.520- 76 1.58 43 1.68 74 1.72 78 1.72 80 1.73
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.57 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 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 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.350 0.540 0.436- 43 1.64 6 2.36 38 2.37 27 2.37
27 0.606 0.543 0.314- 52 1.68 26 2.37 5 2.37 30 2.40
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.40
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.63 40 2.39 36 2.39 16 2.40
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.594 0.662 0.741- 75 1.59 77 1.59 56 1.65 74 1.68
43 0.323 0.590 0.530- 26 1.64 11 1.68
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.590 0.047- 62 1.01 36 1.67
48 0.110 0.602 0.777- 63 0.97 17 1.57
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 0.871 0.592 0.538- 66 0.98 5 1.64
52 0.618 0.591 0.208- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.743- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.097 0.627 0.710- 48 0.97
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.953 0.621 0.535- 51 0.98
67 0.515 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.749 0.646- 79 1.08
74 0.457 0.687 0.636- 42 1.68 11 1.72
75 0.792 0.680 0.722- 42 1.59
76 0.288 0.682 0.395- 11 1.58
77 0.542 0.680 0.877- 42 1.59
78 0.142 0.664 0.581- 11 1.72
79 0.435 0.791 0.663- 73 1.08
80 0.549 0.676 0.467- 11 1.73
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)
0.849374410 0.307924880 0.062385530
0.850050870 0.385352720 0.444253490
0.099292460 0.307633280 0.192412570
0.099596580 0.383569130 0.317658240
0.859793750 0.542907430 0.439303610
0.103014460 0.537662440 0.304868910
0.846987890 0.459113850 0.066602610
0.845763560 0.230008010 0.442227430
0.099233090 0.458621160 0.191979110
0.095522130 0.229227670 0.313683790
0.346956250 0.655325950 0.519593920
0.850040630 0.308271830 0.565025660
0.849429870 0.384659230 0.938911010
0.099636950 0.309518720 0.694736580
0.100602590 0.388154730 0.813089690
0.852630680 0.537622300 0.950585880
0.103756640 0.542898750 0.820513870
0.851420960 0.464439640 0.560365720
0.845737880 0.229245160 0.942512760
0.101174030 0.466383010 0.690560150
0.095926320 0.230439630 0.814943050
0.349453990 0.307957350 0.062541930
0.350192730 0.384650580 0.443495080
0.599508190 0.308159380 0.192437620
0.600533870 0.384210830 0.317798060
0.349716710 0.539744860 0.435658170
0.606103720 0.542797570 0.313554900
0.353999170 0.458860450 0.068808760
0.345355900 0.229629730 0.442116150
0.601999130 0.461619890 0.199997220
0.595599510 0.229718930 0.313903420
0.348913050 0.307799420 0.564790730
0.351338960 0.384794700 0.939523570
0.599342820 0.308678490 0.693480970
0.600285690 0.386790420 0.811927190
0.353742750 0.537146440 0.953265990
0.600564500 0.541395400 0.819095650
0.351210360 0.463093890 0.560780310
0.345905000 0.229280880 0.942690890
0.601344420 0.464945790 0.690564030
0.595750090 0.230000320 0.814679660
0.594149410 0.662195520 0.741317260
0.322793520 0.589569970 0.529934700
0.113010550 0.589672840 0.208761150
0.334669040 0.178056920 0.540360980
0.084413570 0.177474670 0.215963590
0.363297810 0.589578930 0.046683300
0.109647860 0.602111940 0.777169420
0.334714210 0.177768900 0.041046280
0.084908600 0.179871980 0.713960560
0.870967680 0.591598480 0.538098340
0.617806280 0.590961360 0.207905480
0.834423740 0.178572530 0.540838580
0.584853770 0.178052210 0.215905070
0.862002360 0.590203530 0.043704590
0.595079480 0.596932580 0.742719350
0.834721810 0.177742120 0.040887790
0.584598900 0.179197470 0.714361580
0.013009360 0.594305090 0.148984800
0.933584630 0.175296850 0.601037280
0.183374030 0.173932880 0.155819430
0.263188530 0.594113110 0.107026740
0.097452900 0.627001680 0.709711530
0.933667540 0.174131790 0.101052320
0.184365850 0.176056380 0.654133330
0.952666520 0.621478430 0.534997580
0.515168330 0.595523790 0.150372680
0.433620900 0.174724370 0.600670370
0.683831560 0.174429480 0.155783800
0.763153280 0.594202360 0.105637510
0.433723770 0.174255130 0.101178160
0.683900130 0.175690820 0.654303360
0.443489000 0.749105560 0.645818080
0.456591140 0.687345500 0.635525140
0.791666890 0.679853220 0.721877930
0.288426270 0.682284540 0.394644110
0.542403510 0.680292680 0.877376530
0.141899530 0.663741800 0.581165030
0.435305970 0.791059120 0.662876840
0.548691880 0.675792970 0.467316890
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)
0.84937441 0.30792488 0.06238553
0.85005087 0.38535272 0.44425349
0.09929246 0.30763328 0.19241257
0.09959658 0.38356913 0.31765824
0.85979375 0.54290743 0.43930361
0.10301446 0.53766244 0.30486891
0.84698789 0.45911385 0.06660261
0.84576356 0.23000801 0.44222743
0.09923309 0.45862116 0.19197911
0.09552213 0.22922767 0.31368379
0.34695625 0.65532595 0.51959392
0.85004063 0.30827183 0.56502566
0.84942987 0.38465923 0.93891101
0.09963695 0.30951872 0.69473658
0.10060259 0.38815473 0.81308969
0.85263068 0.53762230 0.95058588
0.10375664 0.54289875 0.82051387
0.85142096 0.46443964 0.56036572
0.84573788 0.22924516 0.94251276
0.10117403 0.46638301 0.69056015
0.09592632 0.23043963 0.81494305
0.34945399 0.30795735 0.06254193
0.35019273 0.38465058 0.44349508
0.59950819 0.30815938 0.19243762
0.60053387 0.38421083 0.31779806
0.34971671 0.53974486 0.43565817
0.60610372 0.54279757 0.31355490
0.35399917 0.45886045 0.06880876
0.34535590 0.22962973 0.44211615
0.60199913 0.46161989 0.19999722
0.59559951 0.22971893 0.31390342
0.34891305 0.30779942 0.56479073
0.35133896 0.38479470 0.93952357
0.59934282 0.30867849 0.69348097
0.60028569 0.38679042 0.81192719
0.35374275 0.53714644 0.95326599
0.60056450 0.54139540 0.81909565
0.35121036 0.46309389 0.56078031
0.34590500 0.22928088 0.94269089
0.60134442 0.46494579 0.69056403
0.59575009 0.23000032 0.81467966
0.59414941 0.66219552 0.74131726
0.32279352 0.58956997 0.52993470
0.11301055 0.58967284 0.20876115
0.33466904 0.17805692 0.54036098
0.08441357 0.17747467 0.21596359
0.36329781 0.58957893 0.04668330
0.10964786 0.60211194 0.77716942
0.33471421 0.17776890 0.04104628
0.08490860 0.17987198 0.71396056
0.87096768 0.59159848 0.53809834
0.61780628 0.59096136 0.20790548
0.83442374 0.17857253 0.54083858
0.58485377 0.17805221 0.21590507
0.86200236 0.59020353 0.04370459
0.59507948 0.59693258 0.74271935
0.83472181 0.17774212 0.04088779
0.58459890 0.17919747 0.71436158
0.01300936 0.59430509 0.14898480
0.93358463 0.17529685 0.60103728
0.18337403 0.17393288 0.15581943
0.26318853 0.59411311 0.10702674
0.09745290 0.62700168 0.70971153
0.93366754 0.17413179 0.10105232
0.18436585 0.17605638 0.65413333
0.95266652 0.62147843 0.53499758
0.51516833 0.59552379 0.15037268
0.43362090 0.17472437 0.60067037
0.68383156 0.17442948 0.15578380
0.76315328 0.59420236 0.10563751
0.43372377 0.17425513 0.10117816
0.68390013 0.17569082 0.65430336
0.44348900 0.74910556 0.64581808
0.45659114 0.68734550 0.63552514
0.79166689 0.67985322 0.72187793
0.28842627 0.68228454 0.39464411
0.54240351 0.68029268 0.87737653
0.14189953 0.66374180 0.58116503
0.43530597 0.79105912 0.66287684
0.54869188 0.67579297 0.46731689
position of ions in cartesian coordinates (Angst):
6.50884104 7.79856710 0.67608821
6.51402482 9.75952006 4.81449058
0.76088805 7.79118198 2.08522505
0.76321855 9.71434850 3.44254494
6.58868549 13.74978215 4.76084744
0.78941011 13.61694649 3.30394364
6.49055290 11.62760919 0.72178980
6.48117074 5.82522886 4.79253364
0.76043309 11.61513122 2.08052753
0.73199563 5.80546582 3.39947279
2.65876044 16.59691607 5.63097441
6.51394635 7.80735402 6.12332998
6.50926604 9.74195659 10.17522273
0.76352791 7.83893301 7.52904095
0.77092771 9.83048432 8.81166437
6.53379416 13.61592989 10.30174633
0.79509751 13.74956232 8.89212214
6.52452396 11.76249121 6.07282900
6.48097395 5.80590877 10.21425583
0.77530671 11.81170939 7.48377989
0.73509298 5.83616016 8.83174972
2.67790087 7.79938944 0.67778316
2.68356191 9.74173752 4.80627149
4.59409121 7.80450609 2.08549652
4.60195110 9.73060032 3.44406020
2.67991412 13.66968627 4.72134086
4.64463342 13.74699982 3.39807598
2.71273104 11.62119153 0.74569842
2.64649680 5.81564847 4.79132767
4.61317953 11.69107766 2.16742187
4.56413861 5.81790756 3.40185298
2.67375559 7.79538967 6.12078399
2.69234558 9.74538753 10.18186120
4.59282396 7.81765317 7.51543358
4.60004927 9.79593154 8.79906606
2.71076607 13.60387817 10.33079138
4.60218582 13.71148818 8.87675252
2.69136011 11.72840848 6.07732202
2.65070461 5.80681342 10.21618627
4.60816242 11.77531007 7.48382194
4.56529251 5.82503410 8.82889529
4.55302634 16.77089618 8.03384789
2.47359902 14.93156697 5.74304013
0.86601115 14.93417228 2.26239886
2.56460232 4.50950517 5.85603243
0.64686963 4.49475899 2.34045358
2.78398745 14.93179390 0.50591906
0.84024252 15.24920741 8.42238707
2.56494846 4.50221072 0.44482921
0.65066309 4.55547374 7.73737622
6.67431243 14.98294142 5.83151162
4.73431130 14.96680560 2.25312574
6.39427256 4.52256361 5.86120831
4.48179292 4.50938588 2.33981938
6.60561028 14.94761264 0.47363801
4.56015356 15.11803391 8.04904270
6.39655670 4.50153248 0.44311161
4.47983983 4.53839096 7.74172218
0.09969203 15.05148957 1.61458701
7.15415238 4.43960308 6.51359727
1.40521353 4.40505891 1.68865568
2.01684002 15.04662745 1.15987661
0.74679132 15.87956995 7.69132838
7.15478773 4.41009654 1.09513027
1.41281395 4.45883909 7.08901297
7.30037881 15.73968701 5.79790787
3.94778643 15.08235461 1.62962783
3.32288032 4.42510434 6.50962097
5.24026963 4.41763590 1.68826954
5.84811990 15.04888781 1.14482116
3.32366862 4.41322027 1.09649403
5.24079509 4.44958085 7.09085563
3.39850056 18.97199723 6.99889845
3.49890356 17.40784960 6.88735118
6.06662254 17.21809862 7.82317882
2.21023935 17.27967472 4.27686083
4.15649234 17.22922847 9.50835757
1.08739029 16.81005758 6.29823653
3.33579318 20.03452148 7.18376866
4.20468075 17.11526792 5.06443464
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2359
Maximum index for augmentation-charges 4211 (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) : 0.2100809E+04 (-0.1161370E+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 = 24009.65532114
-Hartree energ DENC = -38179.75537641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58371114
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00227849
eigenvalues EBANDS = -539.75999696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.80873330 eV
energy without entropy = 2100.81101179 energy(sigma->0) = 2100.80949280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239751E+04 (-0.2150967E+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 = 24009.65532114
-Hartree energ DENC = -38179.75537641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58371114
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01094817
eigenvalues EBANDS = -2779.52445122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.94249431 eV
energy without entropy = -138.95344247 energy(sigma->0) = -138.94614369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3262187E+03 (-0.3226204E+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 = 24009.65532114
-Hartree energ DENC = -38179.75537641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58371114
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01721168
eigenvalues EBANDS = -3105.71498850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.16119143 eV
energy without entropy = -465.14397975 energy(sigma->0) = -465.15545420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1258953E+02 (-0.1254011E+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 = 24009.65532114
-Hartree energ DENC = -38179.75537641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58371114
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01640676
eigenvalues EBANDS = -3118.30532262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.75072063 eV
energy without entropy = -477.73431387 energy(sigma->0) = -477.74525171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4736845E+00 (-0.4734180E+00)
number of electron 325.9999785 magnetization
augmentation part 12.2435656 magnetization
Broyden mixing:
rms(total) = 0.43097E+01 rms(broyden)= 0.43064E+01
rms(prec ) = 0.44963E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38179.75537641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.58371114
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01640730
eigenvalues EBANDS = -3118.77900661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.22440517 eV
energy without entropy = -478.20799786 energy(sigma->0) = -478.21893607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3096015E+02 (-0.1450444E+02)
number of electron 325.9999833 magnetization
augmentation part 9.4171509 magnetization
Broyden mixing:
rms(total) = 0.27156E+01 rms(broyden)= 0.27134E+01
rms(prec ) = 0.27703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38585.70212951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01310419
PAW double counting = 19973.94000011 -19305.10324818
entropy T*S EENTRO = 0.00750658
eigenvalues EBANDS = -2701.95668770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.26425917 eV
energy without entropy = -447.27176574 energy(sigma->0) = -447.26676136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.7967331E+00 (-0.2475681E+01)
number of electron 325.9999813 magnetization
augmentation part 9.1526561 magnetization
Broyden mixing:
rms(total) = 0.13346E+01 rms(broyden)= 0.13323E+01
rms(prec ) = 0.14018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
1.2274 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38631.73162102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.89596329
PAW double counting = 27069.47064183 -26400.54885309
entropy T*S EENTRO = -0.00641403
eigenvalues EBANDS = -2659.08443836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.46752603 eV
energy without entropy = -446.46111200 energy(sigma->0) = -446.46538802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.2501052E+00 (-0.6911046E+00)
number of electron 325.9999836 magnetization
augmentation part 8.9902023 magnetization
Broyden mixing:
rms(total) = 0.98145E+00 rms(broyden)= 0.97818E+00
rms(prec ) = 0.10551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
1.3478 1.2333 0.5054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38643.19182386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.75772571
PAW double counting = 31190.32904135 -30521.16063240
entropy T*S EENTRO = 0.00476177
eigenvalues EBANDS = -2650.99389915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.71763125 eV
energy without entropy = -446.72239301 energy(sigma->0) = -446.71921850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1906334E+01 (-0.2227855E+00)
number of electron 325.9999827 magnetization
augmentation part 9.2307725 magnetization
Broyden mixing:
rms(total) = 0.32284E+00 rms(broyden)= 0.32197E+00
rms(prec ) = 0.33531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.2334 1.0342 1.0342 0.5091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38654.37768599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.94151055
PAW double counting = 33240.45977587 -32571.01778358
entropy T*S EENTRO = -0.05638786
eigenvalues EBANDS = -2639.29792129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.81129695 eV
energy without entropy = -444.75490909 energy(sigma->0) = -444.79250099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5723338E-01 (-0.1393115E+00)
number of electron 325.9999816 magnetization
augmentation part 9.3957739 magnetization
Broyden mixing:
rms(total) = 0.36389E+00 rms(broyden)= 0.36192E+00
rms(prec ) = 0.40656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
2.3036 1.0026 1.0026 0.5409 0.5409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38682.85775851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59480386
PAW double counting = 35141.84014296 -34472.41765018
entropy T*S EENTRO = -0.06071707
eigenvalues EBANDS = -2613.50454673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.86853033 eV
energy without entropy = -444.80781326 energy(sigma->0) = -444.84829130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.4433447E-01 (-0.2100824E+00)
number of electron 325.9999832 magnetization
augmentation part 9.1258036 magnetization
Broyden mixing:
rms(total) = 0.34808E+00 rms(broyden)= 0.34400E+00
rms(prec ) = 0.39535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0255
2.2731 1.0995 1.0995 0.7148 0.4830 0.4830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38687.88709528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13479550
PAW double counting = 35374.60321827 -34705.31463738
entropy T*S EENTRO = -0.02195754
eigenvalues EBANDS = -2608.96438369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91286479 eV
energy without entropy = -444.89090725 energy(sigma->0) = -444.90554561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1292407E-01 (-0.2170704E+00)
number of electron 325.9999815 magnetization
augmentation part 9.3512994 magnetization
Broyden mixing:
rms(total) = 0.39489E+00 rms(broyden)= 0.39101E+00
rms(prec ) = 0.44708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
2.3233 1.6852 1.0065 1.0065 0.9458 0.4336 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.08205196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08944292
PAW double counting = 35211.35086389 -34541.98161464
entropy T*S EENTRO = -0.04319254
eigenvalues EBANDS = -2607.77058375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.89994072 eV
energy without entropy = -444.85674819 energy(sigma->0) = -444.88554321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) : 0.4472285E-01 (-0.1675095E+00)
number of electron 325.9999830 magnetization
augmentation part 9.1548201 magnetization
Broyden mixing:
rms(total) = 0.22974E+00 rms(broyden)= 0.22529E+00
rms(prec ) = 0.25792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
2.4802 2.4802 0.9054 0.9054 0.8526 0.8526 0.4884 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.71699697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30964239
PAW double counting = 35143.19241346 -34473.79972936
entropy T*S EENTRO = -0.03153481
eigenvalues EBANDS = -2607.34620794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.85521788 eV
energy without entropy = -444.82368307 energy(sigma->0) = -444.84470627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1814311E-01 (-0.4214797E-02)
number of electron 325.9999828 magnetization
augmentation part 9.1829890 magnetization
Broyden mixing:
rms(total) = 0.13396E+00 rms(broyden)= 0.13395E+00
rms(prec ) = 0.15125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
2.5141 2.5141 0.8652 0.8652 0.9723 0.9723 0.6266 0.4745 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38690.46231300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40315303
PAW double counting = 35031.21715680 -34361.78025456
entropy T*S EENTRO = -0.04578802
eigenvalues EBANDS = -2606.70622436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83707476 eV
energy without entropy = -444.79128674 energy(sigma->0) = -444.82181209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.9453795E-02 (-0.6053493E-02)
number of electron 325.9999824 magnetization
augmentation part 9.2351560 magnetization
Broyden mixing:
rms(total) = 0.34887E-01 rms(broyden)= 0.31947E-01
rms(prec ) = 0.39290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
2.6844 2.4299 0.8897 0.8897 0.9392 0.9392 0.7862 0.7862 0.4748 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38690.80658489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41623062
PAW double counting = 34997.95567800 -34328.51113380
entropy T*S EENTRO = -0.06174742
eigenvalues EBANDS = -2606.35725883
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82762097 eV
energy without entropy = -444.76587355 energy(sigma->0) = -444.80703850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3564797E-02 (-0.8721592E-03)
number of electron 325.9999825 magnetization
augmentation part 9.2300181 magnetization
Broyden mixing:
rms(total) = 0.13894E-01 rms(broyden)= 0.13870E-01
rms(prec ) = 0.17599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
2.7725 2.5865 1.0935 1.0741 1.0741 0.8574 0.8574 0.7617 0.7617 0.4735
0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38690.92518804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43353617
PAW double counting = 34987.34880722 -34317.90738732
entropy T*S EENTRO = -0.06224951
eigenvalues EBANDS = -2606.25589964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83118577 eV
energy without entropy = -444.76893626 energy(sigma->0) = -444.81043593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2791220E-02 (-0.1525057E-03)
number of electron 325.9999824 magnetization
augmentation part 9.2338655 magnetization
Broyden mixing:
rms(total) = 0.22795E-01 rms(broyden)= 0.22771E-01
rms(prec ) = 0.26855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1579
2.8568 2.1940 1.8462 1.0408 1.0408 0.8674 0.8674 0.8362 0.7798 0.7798
0.4740 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38690.68535149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43495227
PAW double counting = 34954.14788912 -34284.71104869
entropy T*S EENTRO = -0.06375688
eigenvalues EBANDS = -2606.49385665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83397699 eV
energy without entropy = -444.77022011 energy(sigma->0) = -444.81272469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1507422E-02 (-0.4884541E-03)
number of electron 325.9999826 magnetization
augmentation part 9.2189590 magnetization
Broyden mixing:
rms(total) = 0.25459E-01 rms(broyden)= 0.25120E-01
rms(prec ) = 0.29208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
3.0490 2.1758 1.9895 1.2322 1.2322 0.8300 0.8300 0.8089 0.8089 0.9084
0.7767 0.4729 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38690.49035461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44631844
PAW double counting = 34965.52612736 -34296.09368636
entropy T*S EENTRO = -0.05872159
eigenvalues EBANDS = -2606.70236299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83548441 eV
energy without entropy = -444.77676282 energy(sigma->0) = -444.81591054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1914275E-02 (-0.1874353E-03)
number of electron 325.9999825 magnetization
augmentation part 9.2276501 magnetization
Broyden mixing:
rms(total) = 0.32596E-02 rms(broyden)= 0.28568E-02
rms(prec ) = 0.44737E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
3.2238 2.5762 2.1461 1.2050 1.2050 0.8462 0.8462 0.8132 0.8132 0.8936
0.8936 0.7974 0.4731 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38690.15816294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44212015
PAW double counting = 34955.16117583 -34285.72555676
entropy T*S EENTRO = -0.06109947
eigenvalues EBANDS = -2607.03307083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83739868 eV
energy without entropy = -444.77629921 energy(sigma->0) = -444.81703219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2240568E-02 (-0.2202630E-03)
number of electron 325.9999824 magnetization
augmentation part 9.2370722 magnetization
Broyden mixing:
rms(total) = 0.28774E-01 rms(broyden)= 0.28643E-01
rms(prec ) = 0.32942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
3.5481 2.5577 2.2505 1.3109 1.3109 0.8384 0.8384 0.9854 0.9854 0.8394
0.8394 0.6960 0.6960 0.4732 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.97729728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43712646
PAW double counting = 34947.81315861 -34278.37656436
entropy T*S EENTRO = -0.06349399
eigenvalues EBANDS = -2607.20976404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83963925 eV
energy without entropy = -444.77614526 energy(sigma->0) = -444.81847459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3781670E-03 (-0.1171557E-03)
number of electron 325.9999825 magnetization
augmentation part 9.2304505 magnetization
Broyden mixing:
rms(total) = 0.79911E-02 rms(broyden)= 0.78619E-02
rms(prec ) = 0.90459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
4.2791 2.5081 2.5081 1.5105 1.5105 0.8534 0.8534 0.9551 0.9551 0.9031
0.9031 0.7592 0.7592 0.7982 0.4732 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.85600720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44146191
PAW double counting = 34952.27264149 -34282.83798361
entropy T*S EENTRO = -0.06171417
eigenvalues EBANDS = -2607.33561120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84001742 eV
energy without entropy = -444.77830325 energy(sigma->0) = -444.81944603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7174571E-03 (-0.3924934E-04)
number of electron 325.9999825 magnetization
augmentation part 9.2274430 magnetization
Broyden mixing:
rms(total) = 0.27303E-02 rms(broyden)= 0.25032E-02
rms(prec ) = 0.28093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
4.5682 2.6032 2.3229 1.1066 1.1066 1.3614 1.2496 1.2496 0.8530 0.8530
0.8452 0.8452 0.7902 0.7664 0.7664 0.4732 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.72403565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44531158
PAW double counting = 34958.50555960 -34289.07188974
entropy T*S EENTRO = -0.06079346
eigenvalues EBANDS = -2607.47208255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84073488 eV
energy without entropy = -444.77994142 energy(sigma->0) = -444.82047039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1727247E-03 (-0.7300160E-05)
number of electron 325.9999825 magnetization
augmentation part 9.2287259 magnetization
Broyden mixing:
rms(total) = 0.26797E-02 rms(broyden)= 0.26713E-02
rms(prec ) = 0.31216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
5.7368 2.7955 2.3416 2.3416 1.2790 1.2790 1.0891 1.0891 0.8619 0.8619
0.8768 0.8768 0.8463 0.8463 0.7521 0.7521 0.3116 0.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.67211279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44419841
PAW double counting = 34958.95000346 -34289.51566033
entropy T*S EENTRO = -0.06122701
eigenvalues EBANDS = -2607.52330469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84090760 eV
energy without entropy = -444.77968059 energy(sigma->0) = -444.82049860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2769205E-03 (-0.4873308E-05)
number of electron 325.9999825 magnetization
augmentation part 9.2279385 magnetization
Broyden mixing:
rms(total) = 0.87674E-03 rms(broyden)= 0.86132E-03
rms(prec ) = 0.98380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
6.8279 2.8365 2.4253 1.9881 1.4443 1.4443 1.0390 1.0390 0.8560 0.8560
0.3116 0.4732 0.8618 0.8618 0.7539 0.7539 0.8675 0.8383 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.54689852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44332375
PAW double counting = 34961.66658669 -34292.23215713
entropy T*S EENTRO = -0.06103373
eigenvalues EBANDS = -2607.64820092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84118452 eV
energy without entropy = -444.78015079 energy(sigma->0) = -444.82083995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.6189381E-04 (-0.6700356E-06)
number of electron 325.9999825 magnetization
augmentation part 9.2277284 magnetization
Broyden mixing:
rms(total) = 0.56243E-03 rms(broyden)= 0.55967E-03
rms(prec ) = 0.62562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
6.9469 2.9603 2.4481 1.7866 1.7866 1.3832 1.0558 1.0558 0.8503 0.8503
0.3116 0.9244 0.9244 0.4732 0.9502 0.7609 0.7609 0.7514 0.7536 0.7536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.50509233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44351226
PAW double counting = 34962.29199347 -34292.85801780
entropy T*S EENTRO = -0.06103404
eigenvalues EBANDS = -2607.68980333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84124641 eV
energy without entropy = -444.78021238 energy(sigma->0) = -444.82090174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2982265E-04 (-0.5506834E-06)
number of electron 325.9999825 magnetization
augmentation part 9.2273240 magnetization
Broyden mixing:
rms(total) = 0.80840E-03 rms(broyden)= 0.80145E-03
rms(prec ) = 0.94037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
7.2901 3.0584 2.4723 2.1780 1.4033 1.4033 1.1792 1.1792 0.8548 0.8548
1.0231 1.0231 0.3116 0.4732 0.9264 0.7922 0.7922 0.8114 0.8114 0.7267
0.7267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.47604112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44308003
PAW double counting = 34962.49184046 -34293.05785663
entropy T*S EENTRO = -0.06093072
eigenvalues EBANDS = -2607.71856360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84127624 eV
energy without entropy = -444.78034552 energy(sigma->0) = -444.82096600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2935464E-04 (-0.5187069E-06)
number of electron 325.9999825 magnetization
augmentation part 9.2271226 magnetization
Broyden mixing:
rms(total) = 0.14529E-02 rms(broyden)= 0.14508E-02
rms(prec ) = 0.16627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
7.3749 3.1287 2.4558 1.8091 1.7045 1.7045 1.0245 1.0245 1.1554 1.0484
1.0484 0.8543 0.8543 0.3116 0.4732 0.8078 0.8078 0.7426 0.7426 0.8107
0.8107 0.7363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.43712725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44226886
PAW double counting = 34961.93292662 -34292.49870829
entropy T*S EENTRO = -0.06085914
eigenvalues EBANDS = -2607.75700173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84130559 eV
energy without entropy = -444.78044645 energy(sigma->0) = -444.82101921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1493923E-04 (-0.2509097E-06)
number of electron 325.9999825 magnetization
augmentation part 9.2274024 magnetization
Broyden mixing:
rms(total) = 0.71849E-03 rms(broyden)= 0.71635E-03
rms(prec ) = 0.81725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
7.5292 3.2467 2.5001 2.5001 2.1901 1.1219 1.1219 1.2182 1.2182 1.1398
1.1398 0.8558 0.8558 0.3116 0.4732 0.8170 0.8170 0.7466 0.7466 0.8603
0.8603 0.8224 0.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.41405849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44178830
PAW double counting = 34961.35000516 -34291.91561965
entropy T*S EENTRO = -0.06092503
eigenvalues EBANDS = -2607.77970616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84132053 eV
energy without entropy = -444.78039550 energy(sigma->0) = -444.82101219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1794758E-04 (-0.3372728E-06)
number of electron 325.9999825 magnetization
augmentation part 9.2277821 magnetization
Broyden mixing:
rms(total) = 0.39003E-03 rms(broyden)= 0.37695E-03
rms(prec ) = 0.41916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
7.6083 3.4569 2.5094 2.1363 2.1363 1.4678 1.4678 1.1886 1.1886 1.1477
1.1477 0.8540 0.8540 0.3116 0.9543 0.9543 0.4732 0.7849 0.7849 0.7391
0.7391 0.7987 0.7987 0.7133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.38414025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44131058
PAW double counting = 34960.69005297 -34291.25548552
entropy T*S EENTRO = -0.06101952
eigenvalues EBANDS = -2607.80925208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84133848 eV
energy without entropy = -444.78031896 energy(sigma->0) = -444.82099864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6028073E-05 (-0.1474007E-06)
number of electron 325.9999825 magnetization
augmentation part 9.2277821 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24009.65532114
-Hartree energ DENC = -38689.37643134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44154828
PAW double counting = 34960.97076364 -34291.53632402
entropy T*S EENTRO = -0.06098693
eigenvalues EBANDS = -2607.81710948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84134451 eV
energy without entropy = -444.78035758 energy(sigma->0) = -444.82101553
--------------------------------------------------------------------------------------------------------
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 -89.8291 2 -89.8447 3 -89.8235 4 -89.8274 5 -89.9459
6 -89.9230 7 -89.7061 8 -90.1741 9 -89.6986 10 -90.1661
11 -90.2299 12 -89.7980 13 -89.8476 14 -89.8297 15 -89.9302
16 -90.0915 17 -90.1080 18 -89.8219 19 -90.1585 20 -89.8700
21 -90.1739 22 -89.8281 23 -89.8516 24 -89.8298 25 -89.8143
26 -90.0026 27 -90.0532 28 -89.7068 29 -90.1759 30 -89.7487
31 -90.1719 32 -89.7991 33 -89.8523 34 -89.8101 35 -89.8893
36 -90.0847 37 -90.2522 38 -89.8416 39 -90.1588 40 -89.8860
41 -90.1708 42 -90.3903 43 -76.6046 44 -76.7728 45 -76.9523
46 -76.9519 47 -76.7476 48 -76.5575 49 -76.9539 50 -76.9597
51 -76.4130 52 -76.8523 53 -76.9470 54 -76.9543 55 -76.7567
56 -76.6843 57 -76.9554 58 -76.9488 59 -39.9688 60 -40.2637
61 -40.2903 62 -39.8713 63 -40.2185 64 -40.2873 65 -40.2635
66 -40.1113 67 -39.9968 68 -40.2728 69 -40.2885 70 -39.8622
71 -40.2888 72 -40.2567 73 -36.7325 74 -68.8032 75 -80.5711
76 -79.7915 77 -80.5688 78 -80.0826 79 -77.5126 80 -80.0999
E-fermi : -0.8401 XC(G=0): -5.5267 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0233 2.00000
2 -24.7619 2.00000
3 -24.5003 2.00000
4 -24.0068 2.00000
5 -23.4466 2.00000
6 -21.6918 2.00000
7 -21.6483 2.00000
8 -21.6325 2.00000
9 -21.3443 2.00000
10 -21.1634 2.00000
11 -21.1615 2.00000
12 -21.1597 2.00000
13 -21.1545 2.00000
14 -21.0549 2.00000
15 -20.9820 2.00000
16 -20.8833 2.00000
17 -20.7299 2.00000
18 -20.7239 2.00000
19 -20.6712 2.00000
20 -20.6638 2.00000
21 -20.6169 2.00000
22 -20.4234 2.00000
23 -15.6283 2.00000
24 -12.3486 2.00000
25 -11.6745 2.00000
26 -11.3571 2.00000
27 -11.2767 2.00000
28 -11.0184 2.00000
29 -10.8905 2.00000
30 -10.7262 2.00000
31 -10.6254 2.00000
32 -10.5268 2.00000
33 -10.4126 2.00000
34 -10.3333 2.00000
35 -10.2823 2.00000
36 -10.2344 2.00000
37 -10.1603 2.00000
38 -10.0709 2.00000
39 -10.0498 2.00000
40 -10.0222 2.00000
41 -9.7151 2.00000
42 -9.6784 2.00000
43 -9.6294 2.00000
44 -9.6213 2.00000
45 -9.5257 2.00000
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48 -9.1421 2.00000
49 -9.0674 2.00000
50 -8.8598 2.00000
51 -8.8449 2.00000
52 -8.7070 2.00000
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55 -8.3399 2.00000
56 -8.1102 2.00000
57 -7.9361 2.00000
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60 -7.7479 2.00000
61 -7.6730 2.00000
62 -7.6159 2.00000
63 -7.5945 2.00000
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65 -7.1310 2.00000
66 -7.0482 2.00000
67 -7.0085 2.00000
68 -6.9390 2.00000
69 -6.9003 2.00000
70 -6.8861 2.00000
71 -6.8497 2.00000
72 -6.8173 2.00000
73 -6.7800 2.00000
74 -6.6620 2.00000
75 -6.5830 2.00000
76 -6.4845 2.00000
77 -6.3327 2.00000
78 -6.2646 2.00000
79 -6.2230 2.00000
80 -6.0429 2.00000
81 -5.9259 2.00000
82 -5.8465 2.00000
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84 -5.7403 2.00000
85 -5.7055 2.00000
86 -5.6871 2.00000
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88 -5.5664 2.00000
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90 -5.4668 2.00000
91 -5.4054 2.00000
92 -5.2262 2.00000
93 -5.1626 2.00000
94 -5.0826 2.00000
95 -4.9995 2.00000
96 -4.9847 2.00000
97 -4.9737 2.00000
98 -4.9697 2.00000
99 -4.9413 2.00000
100 -4.8918 2.00000
101 -4.7807 2.00000
102 -4.7716 2.00000
103 -4.7356 2.00000
104 -4.7075 2.00000
105 -4.6800 2.00000
106 -4.6455 2.00000
107 -4.6087 2.00000
108 -4.5936 2.00000
109 -4.5645 2.00000
110 -4.5155 2.00000
111 -4.4408 2.00000
112 -4.4159 2.00000
113 -4.3975 2.00000
114 -4.3567 2.00000
115 -4.3144 2.00000
116 -4.2370 2.00000
117 -4.1197 2.00000
118 -4.1083 2.00000
119 -4.1045 2.00000
120 -4.0935 2.00000
121 -4.0572 2.00000
122 -3.9905 2.00000
123 -3.9545 2.00000
124 -3.8633 2.00000
125 -3.7985 2.00000
126 -3.7185 2.00000
127 -3.6893 2.00000
128 -3.6816 2.00000
129 -3.6188 2.00000
130 -3.5138 2.00000
131 -3.4957 2.00000
132 -3.4742 2.00000
133 -3.4348 2.00000
134 -3.4098 2.00000
135 -3.1768 2.00000
136 -3.1486 2.00000
137 -3.1323 2.00000
138 -2.6351 2.00000
139 -2.6125 2.00000
140 -2.5555 2.00000
141 -2.4264 2.00000
142 -2.3461 2.00000
143 -2.3198 2.00000
144 -2.3133 2.00000
145 -2.2901 2.00000
146 -2.2663 2.00000
147 -2.2303 2.00000
148 -2.2293 2.00000
149 -2.1999 2.00000
150 -2.1729 2.00000
151 -2.0672 2.00000
152 -1.9885 2.00000
153 -1.9474 2.00000
154 -1.9331 2.00000
155 -1.8407 2.00000
156 -1.7573 2.00000
157 -1.7422 2.00000
158 -1.7145 2.00000
159 -1.6024 2.00000
160 -1.4217 2.00031
161 -1.0720 2.06948
162 -0.9079 1.53880
163 -0.8250 0.87303
164 -0.5884 -0.07059
165 0.3239 -0.00000
166 0.6403 -0.00000
167 0.6514 -0.00000
168 0.7114 -0.00000
169 0.7149 -0.00000
170 0.7214 -0.00000
171 0.8897 -0.00000
172 0.9356 -0.00000
173 0.9783 -0.00000
174 0.9964 -0.00000
175 1.0857 -0.00000
176 1.1905 -0.00000
177 1.2457 -0.00000
178 1.3831 -0.00000
179 1.5834 -0.00000
180 1.6345 -0.00000
181 1.7143 -0.00000
182 1.7276 -0.00000
183 2.0680 -0.00000
184 2.0808 -0.00000
185 2.1494 -0.00000
186 2.2302 -0.00000
187 2.2346 -0.00000
188 2.3026 -0.00000
189 2.4070 -0.00000
190 2.4396 -0.00000
191 2.4798 -0.00000
192 2.4917 -0.00000
193 2.5238 -0.00000
194 2.5532 -0.00000
195 2.6266 -0.00000
196 2.7997 -0.00000
197 2.8209 -0.00000
198 2.8769 -0.00000
199 3.0091 -0.00000
200 3.0934 -0.00000
201 3.1719 -0.00000
202 3.1912 -0.00000
203 3.2027 -0.00000
204 3.2393 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0215 2.00000
2 -24.7616 2.00000
3 -24.5008 2.00000
4 -24.0064 2.00000
5 -23.4456 2.00000
6 -21.5356 2.00000
7 -21.5329 2.00000
8 -21.5019 2.00000
9 -21.4999 2.00000
10 -21.4787 2.00000
11 -21.4250 2.00000
12 -21.3435 2.00000
13 -20.8803 2.00000
14 -20.8442 2.00000
15 -20.8418 2.00000
16 -20.8053 2.00000
17 -20.8020 2.00000
18 -20.7344 2.00000
19 -20.6772 2.00000
20 -20.6308 2.00000
21 -20.5922 2.00000
22 -20.5723 2.00000
23 -15.6273 2.00000
24 -11.8214 2.00000
25 -11.8157 2.00000
26 -11.2268 2.00000
27 -11.1839 2.00000
28 -10.9792 2.00000
29 -10.9426 2.00000
30 -10.8242 2.00000
31 -10.8105 2.00000
32 -10.7623 2.00000
33 -10.6745 2.00000
34 -10.5427 2.00000
35 -10.5155 2.00000
36 -10.3317 2.00000
37 -10.3030 2.00000
38 -10.2886 2.00000
39 -10.2761 2.00000
40 -9.7842 2.00000
41 -9.7487 2.00000
42 -9.6623 2.00000
43 -9.5973 2.00000
44 -9.5620 2.00000
45 -9.4905 2.00000
46 -9.3864 2.00000
47 -9.3821 2.00000
48 -9.3716 2.00000
49 -9.3544 2.00000
50 -8.7092 2.00000
51 -8.6694 2.00000
52 -8.6536 2.00000
53 -8.4559 2.00000
54 -8.4431 2.00000
55 -8.3696 2.00000
56 -8.2558 2.00000
57 -8.0632 2.00000
58 -7.8310 2.00000
59 -7.7622 2.00000
60 -7.5230 2.00000
61 -7.5145 2.00000
62 -7.4425 2.00000
63 -7.4374 2.00000
64 -7.3313 2.00000
65 -7.2467 2.00000
66 -7.0015 2.00000
67 -6.8642 2.00000
68 -6.8398 2.00000
69 -6.8117 2.00000
70 -6.7442 2.00000
71 -6.6344 2.00000
72 -6.5745 2.00000
73 -6.4292 2.00000
74 -6.3381 2.00000
75 -6.0975 2.00000
76 -6.0507 2.00000
77 -6.0099 2.00000
78 -5.9323 2.00000
79 -5.9173 2.00000
80 -5.8734 2.00000
81 -5.8526 2.00000
82 -5.7729 2.00000
83 -5.7332 2.00000
84 -5.6173 2.00000
85 -5.5388 2.00000
86 -5.5058 2.00000
87 -5.4770 2.00000
88 -5.4430 2.00000
89 -5.4141 2.00000
90 -5.3906 2.00000
91 -5.3481 2.00000
92 -5.3355 2.00000
93 -5.2629 2.00000
94 -5.1987 2.00000
95 -5.1563 2.00000
96 -5.1279 2.00000
97 -5.0423 2.00000
98 -5.0110 2.00000
99 -4.9901 2.00000
100 -4.9629 2.00000
101 -4.9164 2.00000
102 -4.8841 2.00000
103 -4.8644 2.00000
104 -4.8214 2.00000
105 -4.7643 2.00000
106 -4.7078 2.00000
107 -4.6664 2.00000
108 -4.5969 2.00000
109 -4.5441 2.00000
110 -4.5352 2.00000
111 -4.5116 2.00000
112 -4.4825 2.00000
113 -4.4332 2.00000
114 -4.3516 2.00000
115 -4.3250 2.00000
116 -4.2919 2.00000
117 -4.2847 2.00000
118 -4.2152 2.00000
119 -4.1683 2.00000
120 -4.1129 2.00000
121 -4.0406 2.00000
122 -4.0184 2.00000
123 -3.9456 2.00000
124 -3.9369 2.00000
125 -3.8990 2.00000
126 -3.8797 2.00000
127 -3.8358 2.00000
128 -3.7890 2.00000
129 -3.7764 2.00000
130 -3.6452 2.00000
131 -3.6259 2.00000
132 -3.3834 2.00000
133 -3.3407 2.00000
134 -3.3339 2.00000
135 -3.3203 2.00000
136 -3.2500 2.00000
137 -3.2253 2.00000
138 -3.1470 2.00000
139 -3.0813 2.00000
140 -3.0661 2.00000
141 -3.0370 2.00000
142 -2.9998 2.00000
143 -2.9065 2.00000
144 -2.8828 2.00000
145 -2.6339 2.00000
146 -2.5587 2.00000
147 -2.3266 2.00000
148 -2.3175 2.00000
149 -2.2807 2.00000
150 -2.2074 2.00000
151 -2.1867 2.00000
152 -2.1593 2.00000
153 -2.1247 2.00000
154 -2.0233 2.00000
155 -2.0124 2.00000
156 -1.8946 2.00000
157 -1.8603 2.00000
158 -1.8272 2.00000
159 -1.8015 2.00000
160 -1.7558 2.00000
161 -1.7144 2.00000
162 -1.6777 2.00000
163 -1.6720 2.00000
164 -0.8259 0.88024
165 0.3916 -0.00000
166 0.4127 -0.00000
167 0.8544 -0.00000
168 0.8603 -0.00000
169 1.5341 -0.00000
170 1.5756 -0.00000
171 1.6002 -0.00000
172 1.6356 -0.00000
173 1.6627 -0.00000
174 1.6795 -0.00000
175 1.7870 -0.00000
176 1.8080 -0.00000
177 1.9697 -0.00000
178 1.9978 -0.00000
179 2.2172 -0.00000
180 2.2228 -0.00000
181 2.2552 -0.00000
182 2.2784 -0.00000
183 2.3665 -0.00000
184 2.3824 -0.00000
185 2.3864 -0.00000
186 2.4096 -0.00000
187 2.4203 -0.00000
188 2.4515 -0.00000
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190 2.6172 -0.00000
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195 3.3193 -0.00000
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200 3.5045 -0.00000
201 3.5335 -0.00000
202 3.5466 -0.00000
203 3.6050 -0.00000
204 3.6534 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0228 2.00000
2 -24.7614 2.00000
3 -24.4999 2.00000
4 -24.0065 2.00000
5 -23.4460 2.00000
6 -21.6752 2.00000
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129 -3.4343 2.00000
130 -3.4176 2.00000
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136 -3.1083 2.00000
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138 -2.9328 2.00000
139 -2.8365 2.00000
140 -2.7657 2.00000
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142 -2.6823 2.00000
143 -2.6208 2.00000
144 -2.6045 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 30163.01695-35826.29393 29672.86662 115.59128 3.83823 14.32660
Hartree 34558.84268-29445.35168 33575.83486 44.03055 31.80735 28.64907
E(xc) -1328.62673 -1330.26607 -1327.97665 0.28677 -0.07475 -0.26117
Local -68984.62886 61004.38468-67466.55710 -156.18177 -42.44612 -52.62155
n-local 890.05052 909.89265 909.92784 -0.28044 -0.62399 3.36430
augment -22.14052 -20.63635 -24.65388 -0.48924 0.29757 1.18619
Kinetic 4577.30129 4544.11822 4503.55191 -5.46914 6.92279 6.05616
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6280210 -19.5958356 -12.4497519 -2.5119873 -0.2789134 0.6995983
in kB -1.2401567 -14.9272687 -9.4836881 -1.9135244 -0.2124643 0.5329240
external PRESSURE = -8.5503712 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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0.403E+02 -.878E+02 0.309E+02 -.454E+02 0.888E+02 -.354E+02 0.510E+01 -.105E+01 0.445E+01 -.224E-03 -.134E-03 -.383E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.814E+00 -.468E+01 -.726E-04 0.134E-03 -.760E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.471E+01 -.389E-04 0.699E-05 0.276E-04
0.396E+02 -.854E+02 -.283E+02 -.445E+02 0.864E+02 0.327E+02 0.495E+01 -.102E+01 -.433E+01 0.223E-03 -.174E-03 -.389E-03
0.150E+02 -.115E+03 0.181E+02 -.158E+02 0.121E+03 -.248E+02 0.777E+00 -.555E+01 0.607E+01 -.261E-04 -.257E-03 0.251E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.878E+00 -.470E+01 -.325E-04 0.113E-04 -.122E-05
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.907E+00 0.464E+01 -.704E-04 0.132E-03 0.560E-04
-.267E+02 -.122E+03 0.221E+02 0.317E+02 0.129E+03 -.223E+02 -.496E+01 -.626E+01 0.687E-01 0.150E-03 0.719E-04 0.115E-03
0.382E+02 -.850E+02 0.290E+02 -.435E+02 0.861E+02 -.333E+02 0.524E+01 -.103E+01 0.429E+01 -.199E-03 -.132E-03 -.347E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.111E+03 0.359E+02 -.528E+01 0.828E+00 -.470E+01 -.649E-04 0.128E-03 -.703E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.881E+00 0.470E+01 -.325E-04 0.644E-05 0.198E-04
0.322E+02 -.846E+02 -.319E+02 -.370E+02 0.855E+02 0.362E+02 0.480E+01 -.911E+00 -.436E+01 0.171E-03 -.187E-03 -.360E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 -.536E-04 0.735E-05 -.197E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.852E+00 0.466E+01 -.732E-04 0.132E-03 0.520E-04
0.558E+00 -.751E+02 0.601E+01 -.532E+00 0.734E+02 -.637E+01 -.222E+00 0.402E+01 0.777E+00 -.498E-04 0.343E-03 0.889E-04
0.234E+02 -.583E+03 -.801E+02 -.293E+02 0.598E+03 0.796E+02 0.522E+01 -.138E+02 0.218E+01 -.416E-03 -.206E-03 0.858E-03
-.213E+03 -.814E+03 -.679E+02 0.258E+03 0.829E+03 0.616E+02 -.450E+02 -.149E+02 0.619E+01 0.445E-03 -.810E-03 0.560E-03
0.133E+03 -.844E+03 0.369E+03 -.146E+03 0.867E+03 -.410E+03 0.108E+02 -.233E+02 0.393E+02 -.686E-03 -.159E-03 -.204E-04
0.522E+02 -.803E+03 -.330E+03 -.643E+02 0.818E+03 0.374E+03 0.120E+02 -.151E+02 -.440E+02 0.863E-04 -.120E-02 -.245E-04
0.201E+03 -.765E+03 -.300E+02 -.228E+03 0.777E+03 0.390E+02 0.265E+02 -.121E+02 -.882E+01 -.673E-03 -.485E-03 0.551E-03
0.198E+02 -.814E+03 -.396E+02 -.221E+02 0.851E+03 0.457E+02 0.250E+01 -.387E+02 -.654E+01 -.169E-03 0.370E-03 0.261E-03
-.270E+03 -.743E+03 0.263E+03 0.298E+03 0.756E+03 -.277E+03 -.263E+02 -.150E+02 0.133E+02 0.629E-04 -.554E-03 -.814E-03
-----------------------------------------------------------------------------------------------
-.907E+02 0.734E+02 0.371E+02 0.568E-13 0.000E+00 -.114E-12 0.907E+02 -.734E+02 -.370E+02 -.246E-02 -.134E-01 0.178E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50884 7.79857 0.67609 0.004294 0.001583 0.021885
6.51402 9.75952 4.81449 -0.002171 0.001478 0.005929
0.76089 7.79118 2.08523 0.005177 -0.000473 -0.013829
0.76322 9.71435 3.44254 -0.002450 0.013864 -0.005598
6.58869 13.74978 4.76085 0.036159 -0.178264 -0.271449
0.78941 13.61695 3.30394 -0.010818 -0.033501 0.134482
6.49055 11.62761 0.72179 0.011344 0.026699 0.002909
6.48117 5.82523 4.79253 0.002149 -0.000956 -0.010052
0.76043 11.61513 2.08053 0.008600 0.011608 -0.006290
0.73200 5.80547 3.39947 -0.001549 -0.003506 0.007971
2.65876 16.59692 5.63097 -0.915146 0.965606 0.569166
6.51395 7.80735 6.12333 -0.000823 -0.006802 0.017199
6.50927 9.74196 10.17522 -0.013857 0.001749 0.005516
0.76353 7.83893 7.52904 0.002643 0.005985 -0.022350
0.77093 9.83048 8.81166 0.005970 -0.002216 0.004514
6.53379 13.61593 10.30175 -0.025415 -0.056287 -0.065479
0.79510 13.74956 8.89212 -0.054968 -1.170480 0.496848
6.52452 11.76249 6.07283 -0.010770 -0.007829 -0.011092
6.48097 5.80591 10.21426 0.004317 -0.001542 -0.008728
0.77531 11.81171 7.48378 -0.015367 0.015576 -0.007067
0.73509 5.83616 8.83175 0.001160 -0.006445 0.010976
2.67790 7.79939 0.67778 0.002953 0.003502 0.021074
2.68356 9.74174 4.80627 -0.001533 0.012964 -0.021102
4.59409 7.80451 2.08550 0.000294 0.008720 -0.021203
4.60195 9.73060 3.44406 0.001846 0.009155 0.009255
2.67991 13.66969 4.72134 0.001877 -0.313121 -0.428144
4.64463 13.74700 3.39808 0.078912 -0.294776 0.045084
2.71273 11.62119 0.74570 -0.004405 0.028039 0.011388
2.64650 5.81565 4.79133 0.001024 0.000039 -0.015432
4.61318 11.69108 2.16742 -0.016741 -0.023085 0.009724
4.56414 5.81791 3.40185 0.007558 -0.005722 0.014353
2.67376 7.79539 6.12078 0.001196 0.008091 0.022460
2.69235 9.74539 10.18186 0.007065 0.005662 0.005039
4.59282 7.81765 7.51543 0.005016 0.000120 -0.018041
4.60005 9.79593 8.79907 -0.005416 0.009685 0.019806
2.71077 13.60388 10.33079 -0.034092 -0.039994 -0.079726
4.60219 13.71149 8.87675 0.037509 -0.092985 0.131281
2.69136 11.72841 6.07732 0.031785 -0.002776 0.019907
2.65070 5.80681 10.21619 0.005408 -0.002498 -0.011782
4.60816 11.77531 7.48382 0.002554 0.003567 0.010118
4.56529 5.82503 8.82890 -0.001523 -0.001833 0.008419
4.55303 16.77090 8.03385 0.553855 -0.351700 0.519886
2.47360 14.93157 5.74304 0.919868 0.768906 -0.291849
0.86601 14.93417 2.26240 0.021108 0.009018 -0.005754
2.56460 4.50951 5.85603 0.000635 -0.000331 0.001569
0.64687 4.49476 2.34045 -0.000478 -0.002624 -0.003265
2.78399 14.93179 0.50592 0.031906 0.024681 0.009709
0.84024 15.24921 8.42239 0.145455 0.873622 0.247806
2.56495 4.50221 0.44483 -0.001179 -0.001866 0.002380
0.65066 4.55547 7.73738 -0.001929 0.003150 -0.005805
6.67431 14.98294 5.83151 -0.086700 0.120162 0.181776
4.73431 14.96681 2.25313 -0.060160 0.156313 0.133159
6.39427 4.52256 5.86121 0.000690 -0.002107 -0.000197
4.48179 4.50939 2.33982 0.000600 -0.000027 -0.001305
6.60561 14.94761 0.47364 -0.001372 0.016365 0.004731
4.56015 15.11803 8.04904 -0.062401 0.084570 -0.087486
6.39656 4.50153 0.44311 -0.000404 0.000387 0.002668
4.47984 4.53839 7.74172 -0.001192 -0.002296 -0.004597
0.09969 15.05149 1.61459 -0.002357 -0.007272 0.012694
7.15415 4.43960 6.51360 0.001727 0.000991 -0.000356
1.40521 4.40506 1.68866 0.003116 -0.000804 -0.000328
2.01684 15.04663 1.15988 -0.016819 -0.007812 0.001868
0.74679 15.87957 7.69133 0.031900 0.351879 -0.688954
7.15479 4.41010 1.09513 0.002924 -0.002075 -0.001223
1.41281 4.45884 7.08901 0.001895 -0.001511 0.001431
7.30038 15.73969 5.79791 0.046212 0.066101 -0.119719
3.94779 15.08235 1.62963 -0.033303 -0.013922 -0.023719
3.32288 4.42510 6.50962 0.005169 -0.000121 -0.000625
5.24027 4.41764 1.68827 0.001758 -0.000287 -0.001019
5.84812 15.04889 1.14482 0.021543 0.003179 -0.026542
3.32367 4.41322 1.09649 0.000311 0.001124 -0.000157
5.24080 4.44958 7.09086 0.002838 -0.003420 -0.000022
3.39850 18.97200 6.99890 -0.197412 2.344696 0.419351
3.49890 17.40785 6.88735 -0.678668 0.546489 1.588494
6.06662 17.21810 7.82318 0.022864 0.076155 -0.103604
2.21024 17.27967 4.27686 -1.661521 -0.050144 -1.447115
4.15649 17.22923 9.50836 -0.120975 0.066982 0.041743
1.08739 16.81006 6.29824 -0.168601 -0.054465 0.253154
3.33579 20.03452 7.18377 0.158795 -2.531308 -0.436055
4.20468 17.11527 5.06443 1.970537 -1.369280 -0.760658
-----------------------------------------------------------------------------------
total drift: 0.051289 -0.009779 0.084369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.8413445063 eV
energy without entropy= -444.7803575809 energy(sigma->0) = -444.82101553
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.924 0.173 1.801
6 0.710 0.927 0.152 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.605 0.929 0.495 2.030
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.921 0.056 1.703
15 0.723 0.917 0.059 1.700
16 0.717 0.907 0.152 1.776
17 0.707 0.924 0.207 1.838
18 0.727 0.918 0.056 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.914 0.054 1.694
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.931 0.062 1.715
24 0.724 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.706 0.929 0.174 1.809
27 0.710 0.911 0.152 1.773
28 0.726 0.938 0.059 1.723
29 0.706 0.915 0.148 1.770
30 0.728 0.925 0.057 1.710
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.910 0.153 1.779
37 0.707 0.902 0.171 1.781
38 0.726 0.923 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.632 0.963 0.491 2.086
43 1.246 2.949 0.006 4.201
44 1.247 2.938 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.233 3.001 0.008 4.242
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.241 2.954 0.009 4.205
52 1.246 2.942 0.009 4.197
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.236 2.970 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.142 0.006 0.000 0.149
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.111 0.005 0.000 0.116
74 1.024 2.062 0.008 3.094
75 1.474 3.751 0.006 5.231
76 1.474 3.768 0.006 5.248
77 1.475 3.748 0.006 5.228
78 1.470 3.751 0.004 5.224
79 1.473 3.703 0.004 5.180
80 1.488 3.693 0.005 5.186
--------------------------------------------------
tot 61.80 110.44 5.09 177.34
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 824.446
User time (sec): 822.558
System time (sec): 1.888
Elapsed time (sec): 824.535
Maximum memory used (kb): 1596856.
Average memory used (kb): N/A
Minor page faults: 189484
Major page faults: 0
Voluntary context switches: 8787