iterations/neb0_image08_iter55_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 20:30:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 2 2.35 3 2.36 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.307- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.353 0.662 0.516- 76 1.62 80 1.69 43 1.69 78 1.75 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.692- 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 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.357 0.542 0.434- 43 1.62 27 2.37 6 2.38 38 2.39
27 0.609 0.540 0.308- 52 1.67 30 2.37 26 2.37 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.196- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.561- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 37 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.589 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.70
43 0.362 0.595 0.518- 26 1.62 11 1.69
44 0.112 0.589 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.123 0.604 0.778- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.591 0.536- 66 0.99 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.596 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.091 0.624 0.704- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.944 0.623 0.523- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.434 0.753 0.660- 79 0.98
74 0.437 0.689 0.653- 42 1.70 11 1.75
75 0.784 0.680 0.718- 42 1.60
76 0.275 0.681 0.384- 11 1.62
77 0.552 0.678 0.888- 42 1.60
78 0.141 0.663 0.575- 11 1.75
79 0.436 0.792 0.659- 73 0.98
80 0.557 0.675 0.466- 11 1.69
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849401200 0.307641460 0.062819590
0.849913530 0.385160050 0.444510280
0.099386510 0.307430520 0.192821420
0.099689240 0.383451810 0.318034120
0.859184550 0.541907300 0.438567670
0.105125180 0.538301590 0.306579890
0.850403560 0.458641640 0.065986440
0.845569760 0.229745810 0.442240670
0.100404850 0.458872760 0.194146770
0.095431280 0.228996840 0.313752390
0.352999360 0.661843040 0.515845790
0.849713200 0.307982370 0.564958880
0.849979840 0.384208200 0.938764780
0.099755980 0.309208400 0.694241610
0.100416730 0.387786510 0.812393680
0.850886540 0.537337440 0.951034580
0.101912830 0.542906680 0.822843910
0.850889550 0.464106240 0.561476640
0.845609610 0.229010290 0.942648650
0.100582270 0.466744120 0.691697360
0.095808190 0.230158970 0.814857690
0.349191090 0.307657510 0.062771620
0.349407060 0.386099450 0.444775480
0.599176700 0.307794580 0.192762310
0.599741270 0.383785110 0.318510470
0.356917680 0.542276060 0.434221140
0.609293180 0.539615650 0.308369700
0.352062970 0.458459230 0.067902600
0.345414400 0.229756940 0.442073980
0.602822410 0.459646190 0.195751840
0.595530090 0.229348020 0.313867200
0.349077130 0.308360090 0.564233250
0.350167840 0.384327110 0.939528060
0.599097110 0.308444440 0.693582190
0.599698760 0.386499610 0.812432460
0.351632380 0.536698380 0.953057200
0.599461530 0.540652970 0.821447670
0.350477190 0.465287250 0.561085130
0.345780550 0.229001680 0.942775210
0.600265580 0.464799560 0.691509240
0.595569090 0.229721390 0.814621030
0.589314250 0.661807970 0.747989860
0.362033470 0.595096920 0.518166530
0.112194750 0.589498160 0.208972000
0.334661990 0.178292060 0.540628560
0.084313510 0.177286620 0.215953270
0.364196470 0.588885390 0.047068900
0.122892130 0.603611540 0.778248220
0.334481540 0.177484710 0.041081510
0.084628030 0.179522110 0.714056910
0.869313400 0.591465550 0.535837310
0.615862550 0.590966550 0.211142040
0.834384250 0.178351910 0.540928890
0.584663590 0.177712020 0.215838860
0.860977530 0.589743950 0.044669240
0.596216580 0.596316690 0.745999230
0.834557680 0.177476560 0.040907400
0.584553760 0.178869810 0.714456060
0.011739320 0.593784650 0.149521430
0.933550050 0.175121910 0.601175060
0.183294630 0.173729260 0.155795310
0.263551280 0.594139670 0.106256210
0.091057930 0.624107750 0.703979460
0.933551240 0.173866040 0.101044110
0.184153860 0.175746600 0.654262350
0.944325190 0.622835300 0.523421990
0.514009600 0.595006360 0.152643410
0.433776530 0.174728640 0.600770380
0.683669810 0.174131040 0.155701190
0.761633000 0.594642910 0.105314630
0.433497800 0.173979750 0.101235400
0.683870640 0.175358880 0.654398420
0.434386560 0.752981480 0.659688130
0.436895260 0.688506830 0.652865500
0.784330230 0.679803900 0.717531320
0.275393700 0.681052780 0.384078780
0.552099560 0.678489320 0.887805630
0.140668670 0.663340500 0.574911150
0.436221190 0.791657310 0.658507560
0.557273420 0.675361690 0.465898550
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)
0.84940120 0.30764146 0.06281959
0.84991353 0.38516005 0.44451028
0.09938651 0.30743052 0.19282142
0.09968924 0.38345181 0.31803412
0.85918455 0.54190730 0.43856767
0.10512518 0.53830159 0.30657989
0.85040356 0.45864164 0.06598644
0.84556976 0.22974581 0.44224067
0.10040485 0.45887276 0.19414677
0.09543128 0.22899684 0.31375239
0.35299936 0.66184304 0.51584579
0.84971320 0.30798237 0.56495888
0.84997984 0.38420820 0.93876478
0.09975598 0.30920840 0.69424161
0.10041673 0.38778651 0.81239368
0.85088654 0.53733744 0.95103458
0.10191283 0.54290668 0.82284391
0.85088955 0.46410624 0.56147664
0.84560961 0.22901029 0.94264865
0.10058227 0.46674412 0.69169736
0.09580819 0.23015897 0.81485769
0.34919109 0.30765751 0.06277162
0.34940706 0.38609945 0.44477548
0.59917670 0.30779458 0.19276231
0.59974127 0.38378511 0.31851047
0.35691768 0.54227606 0.43422114
0.60929318 0.53961565 0.30836970
0.35206297 0.45845923 0.06790260
0.34541440 0.22975694 0.44207398
0.60282241 0.45964619 0.19575184
0.59553009 0.22934802 0.31386720
0.34907713 0.30836009 0.56423325
0.35016784 0.38432711 0.93952806
0.59909711 0.30844444 0.69358219
0.59969876 0.38649961 0.81243246
0.35163238 0.53669838 0.95305720
0.59946153 0.54065297 0.82144767
0.35047719 0.46528725 0.56108513
0.34578055 0.22900168 0.94277521
0.60026558 0.46479956 0.69150924
0.59556909 0.22972139 0.81462103
0.58931425 0.66180797 0.74798986
0.36203347 0.59509692 0.51816653
0.11219475 0.58949816 0.20897200
0.33466199 0.17829206 0.54062856
0.08431351 0.17728662 0.21595327
0.36419647 0.58888539 0.04706890
0.12289213 0.60361154 0.77824822
0.33448154 0.17748471 0.04108151
0.08462803 0.17952211 0.71405691
0.86931340 0.59146555 0.53583731
0.61586255 0.59096655 0.21114204
0.83438425 0.17835191 0.54092889
0.58466359 0.17771202 0.21583886
0.86097753 0.58974395 0.04466924
0.59621658 0.59631669 0.74599923
0.83455768 0.17747656 0.04090740
0.58455376 0.17886981 0.71445606
0.01173932 0.59378465 0.14952143
0.93355005 0.17512191 0.60117506
0.18329463 0.17372926 0.15579531
0.26355128 0.59413967 0.10625621
0.09105793 0.62410775 0.70397946
0.93355124 0.17386604 0.10104411
0.18415386 0.17574660 0.65426235
0.94432519 0.62283530 0.52342199
0.51400960 0.59500636 0.15264341
0.43377653 0.17472864 0.60077038
0.68366981 0.17413104 0.15570119
0.76163300 0.59464291 0.10531463
0.43349780 0.17397975 0.10123540
0.68387064 0.17535888 0.65439842
0.43438656 0.75298148 0.65968813
0.43689526 0.68850683 0.65286550
0.78433023 0.67980390 0.71753132
0.27539370 0.68105278 0.38407878
0.55209956 0.67848932 0.88780563
0.14066867 0.66334050 0.57491115
0.43622119 0.79165731 0.65850756
0.55727342 0.67536169 0.46589855
position of ions in cartesian coordinates (Angst):
6.50904634 7.79138914 0.68079223
6.51297237 9.75464046 4.81727348
0.76160876 7.78604684 2.08965586
0.76392862 9.71137723 3.44661845
6.58401713 13.72445266 4.75287187
0.80558477 13.63313373 3.32248598
6.51672752 11.61564990 0.71511221
6.47968563 5.81858833 4.79267712
0.76941241 11.62150329 2.10401902
0.73129944 5.79961977 3.40021623
2.70506940 16.76196920 5.59035495
6.51143722 7.80002310 6.12260627
6.51348051 9.73053371 10.17363800
0.76444005 7.83107378 7.52367683
0.76950344 9.82115871 8.80412153
6.52042864 13.60871547 10.30660901
0.78096821 13.74976316 8.91737339
6.52045171 11.75404746 6.08486833
6.47999100 5.79996041 10.21572851
0.77077199 11.82085493 7.49610413
0.73418774 5.82905211 8.83082465
2.67588624 7.79179563 0.68027237
2.67754124 9.77843189 4.82014752
4.59155097 7.79526709 2.08901527
4.59587733 9.71981845 3.45178078
2.73509587 13.73379195 4.70576739
4.66907457 13.66641388 3.34188262
2.69789375 11.61103015 0.73587813
2.64694509 5.81887021 4.79087066
4.61948841 11.64109134 2.12141359
4.56360663 5.80851382 3.40146045
2.67501295 7.80958931 6.11474243
2.68337117 9.73354525 10.18190986
4.59094106 7.81172558 7.51653052
4.59555157 9.78856642 8.80454180
2.69459409 13.59253051 10.32852867
4.59373365 13.69268525 8.90224198
2.68574175 11.78395795 6.08062544
2.64975093 5.79974235 10.21710007
4.59989517 11.77160662 7.49406543
4.56390549 5.81796987 8.82825990
4.51597403 16.76108101 8.10616059
2.77429868 15.07154362 5.61550541
0.85975959 14.92974830 2.26468390
2.56454830 4.51546037 5.85893227
0.64610286 4.48999640 2.34034173
2.79087397 14.91422916 0.51009791
0.94173468 15.28718658 8.43407830
2.56316549 4.49501326 0.44521101
0.64851306 4.54661286 7.73842039
6.66163552 14.97957481 5.80700825
4.71941631 14.96693704 2.28820118
6.39396995 4.51697614 5.86218702
4.48033556 4.50077016 2.33910184
6.59775691 14.93597323 0.48409217
4.56886727 15.10243575 8.08458762
6.39529896 4.49480685 0.44332413
4.47949392 4.53009258 7.74274608
0.08995958 15.03830880 1.62040261
7.15388739 4.43517252 6.51509043
1.40460508 4.39990198 1.68839428
2.01961981 15.04730011 1.15152617
0.69778602 15.80627770 7.62920844
7.15389651 4.40336610 1.09504129
1.41118944 4.45099354 7.09041120
7.23645836 15.77405137 5.67246020
3.93890697 15.06925007 1.65423632
3.32407293 4.42521248 6.51070481
5.23903012 4.41007755 1.68737428
5.83646984 15.06004527 1.14132203
3.32193699 4.40624594 1.09711435
5.24056910 4.44117407 7.09188582
3.32874765 19.07015956 7.14921178
3.34797207 17.43726168 7.07527317
6.01040099 17.21684953 7.77607347
2.11036946 17.24847892 4.16236160
4.23079414 17.18355622 9.62138044
1.07795809 16.79989417 6.23046161
3.34280660 20.04967136 7.13641764
4.27044194 17.10434523 5.04906372
--------------------------------------------------------------------------------------------------------
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 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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 2349
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102701E+04 (-0.1160328E+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 = 23808.36382498
-Hartree energ DENC = -37983.41547562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12711896
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00892352
eigenvalues EBANDS = -532.47124390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.70050084 eV
energy without entropy = 2102.69157732 energy(sigma->0) = 2102.69752633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244806E+04 (-0.2154409E+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 = 23808.36382498
-Hartree energ DENC = -37983.41547562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12711896
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01807685
eigenvalues EBANDS = -2777.28656686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.10566880 eV
energy without entropy = -142.12374565 energy(sigma->0) = -142.11169441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240585E+03 (-0.3207717E+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 = 23808.36382498
-Hartree energ DENC = -37983.41547562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12711896
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02251428
eigenvalues EBANDS = -3101.30448518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.16417824 eV
energy without entropy = -466.14166397 energy(sigma->0) = -466.15667348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1276562E+02 (-0.1271411E+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 = 23808.36382498
-Hartree energ DENC = -37983.41547562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12711896
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02536501
eigenvalues EBANDS = -3114.06725034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.92979413 eV
energy without entropy = -478.90442912 energy(sigma->0) = -478.92133913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4694468E+00 (-0.4692227E+00)
number of electron 326.0000081 magnetization
augmentation part 12.2157387 magnetization
Broyden mixing:
rms(total) = 0.42735E+01 rms(broyden)= 0.42702E+01
rms(prec ) = 0.44601E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -37983.41547562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.12711896
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02545159
eigenvalues EBANDS = -3114.53661061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.39924098 eV
energy without entropy = -479.37378939 energy(sigma->0) = -479.39075712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3176856E+02 (-0.1440023E+02)
number of electron 326.0000076 magnetization
augmentation part 9.4374459 magnetization
Broyden mixing:
rms(total) = 0.27079E+01 rms(broyden)= 0.27060E+01
rms(prec ) = 0.27671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9071
0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38389.61317786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44170411
PAW double counting = 19899.09788245 -19230.15022632
entropy T*S EENTRO = 0.01302622
eigenvalues EBANDS = -2696.66558499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.63067720 eV
energy without entropy = -447.64370343 energy(sigma->0) = -447.63501928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7585559E+00 (-0.5895881E+01)
number of electron 326.0000070 magnetization
augmentation part 9.1203182 magnetization
Broyden mixing:
rms(total) = 0.13671E+01 rms(broyden)= 0.13653E+01
rms(prec ) = 0.14367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9956
1.2000 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38442.06686932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44469874
PAW double counting = 26851.47105882 -26182.54877786
entropy T*S EENTRO = -0.01461041
eigenvalues EBANDS = -2648.92043230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.38923315 eV
energy without entropy = -448.37462273 energy(sigma->0) = -448.38436301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1493989E+01 (-0.8596905E+00)
number of electron 326.0000077 magnetization
augmentation part 9.0181905 magnetization
Broyden mixing:
rms(total) = 0.99816E+00 rms(broyden)= 0.99568E+00
rms(prec ) = 0.10772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
1.2812 1.2812 0.4962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38449.49056219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04533435
PAW double counting = 30814.74220710 -30145.44238993
entropy T*S EENTRO = 0.00454957
eigenvalues EBANDS = -2643.00008184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89524376 eV
energy without entropy = -446.89979333 energy(sigma->0) = -446.89676029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4302827E+00 (-0.1402244E+01)
number of electron 326.0000073 magnetization
augmentation part 9.4214669 magnetization
Broyden mixing:
rms(total) = 0.55428E+00 rms(broyden)= 0.55004E+00
rms(prec ) = 0.64162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
2.2108 0.9616 0.9616 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38465.76223610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.34955073
PAW double counting = 32862.90280223 -32193.41786626
entropy T*S EENTRO = -0.01380145
eigenvalues EBANDS = -2627.76910945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.46496111 eV
energy without entropy = -446.45115966 energy(sigma->0) = -446.46036063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.4144259E+00 (-0.8461866E-01)
number of electron 326.0000078 magnetization
augmentation part 9.1066471 magnetization
Broyden mixing:
rms(total) = 0.57325E+00 rms(broyden)= 0.56932E+00
rms(prec ) = 0.64632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
2.2707 1.0438 1.0438 0.6961 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38495.83714988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38484040
PAW double counting = 34943.64079947 -34274.38830339
entropy T*S EENTRO = -0.00839815
eigenvalues EBANDS = -2600.08802283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05053518 eV
energy without entropy = -446.04213703 energy(sigma->0) = -446.04773580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2278119E+00 (-0.3463759E+00)
number of electron 326.0000073 magnetization
augmentation part 9.3096934 magnetization
Broyden mixing:
rms(total) = 0.34839E+00 rms(broyden)= 0.34369E+00
rms(prec ) = 0.40165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0629
2.3082 1.3141 0.9497 0.9497 0.5379 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38501.16131880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68803583
PAW double counting = 34992.78960551 -34323.44318052
entropy T*S EENTRO = -0.04454294
eigenvalues EBANDS = -2594.89702160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82272333 eV
energy without entropy = -445.77818039 energy(sigma->0) = -445.80787568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2628967E-01 (-0.1320802E+00)
number of electron 326.0000076 magnetization
augmentation part 9.1504116 magnetization
Broyden mixing:
rms(total) = 0.24430E+00 rms(broyden)= 0.24173E+00
rms(prec ) = 0.27352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
2.1788 1.7399 0.8798 0.8798 0.9540 0.5234 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38499.76879568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87264533
PAW double counting = 34980.70700799 -34311.33287425
entropy T*S EENTRO = -0.04664948
eigenvalues EBANDS = -2596.47346675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79643366 eV
energy without entropy = -445.74978418 energy(sigma->0) = -445.78088383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4254169E-02 (-0.7374540E-01)
number of electron 326.0000074 magnetization
augmentation part 9.2872256 magnetization
Broyden mixing:
rms(total) = 0.24253E+00 rms(broyden)= 0.24067E+00
rms(prec ) = 0.27976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
2.3513 2.3513 0.8935 0.8935 0.8751 0.8751 0.4644 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38499.32587918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78733685
PAW double counting = 34807.56621099 -34138.10112158
entropy T*S EENTRO = -0.06634856
eigenvalues EBANDS = -2596.90658554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80068783 eV
energy without entropy = -445.73433927 energy(sigma->0) = -445.77857164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2987253E-01 (-0.2742706E-01)
number of electron 326.0000075 magnetization
augmentation part 9.2078816 magnetization
Broyden mixing:
rms(total) = 0.57516E-01 rms(broyden)= 0.54569E-01
rms(prec ) = 0.62168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
2.6892 2.5240 1.1047 0.8676 0.8676 0.8852 0.8852 0.4498 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38499.01037649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88291178
PAW double counting = 34707.92506683 -34038.43799608
entropy T*S EENTRO = -0.07381205
eigenvalues EBANDS = -2597.30230849
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77081530 eV
energy without entropy = -445.69700325 energy(sigma->0) = -445.74621129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6025059E-02 (-0.1463267E-02)
number of electron 326.0000075 magnetization
augmentation part 9.2175662 magnetization
Broyden mixing:
rms(total) = 0.42289E-01 rms(broyden)= 0.42208E-01
rms(prec ) = 0.48361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
2.7615 2.4732 1.2161 0.9041 0.9041 0.8027 0.8027 0.6766 0.4595 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38498.77705064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91788965
PAW double counting = 34641.52263371 -33972.00586783
entropy T*S EENTRO = -0.07544488
eigenvalues EBANDS = -2597.60469956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77684036 eV
energy without entropy = -445.70139548 energy(sigma->0) = -445.75169207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1606222E-04 (-0.3965116E-03)
number of electron 326.0000075 magnetization
augmentation part 9.2240313 magnetization
Broyden mixing:
rms(total) = 0.22835E-01 rms(broyden)= 0.22811E-01
rms(prec ) = 0.26564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
2.9336 2.4161 1.3438 0.9861 0.9861 0.8677 0.7721 0.7721 0.2929 0.4493
0.5449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38499.11592268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94449753
PAW double counting = 34640.64398740 -33971.12904269
entropy T*S EENTRO = -0.07651141
eigenvalues EBANDS = -2597.28956376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77685642 eV
energy without entropy = -445.70034501 energy(sigma->0) = -445.75135262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1577446E-02 (-0.1598543E-03)
number of electron 326.0000075 magnetization
augmentation part 9.2282118 magnetization
Broyden mixing:
rms(total) = 0.99628E-02 rms(broyden)= 0.96839E-02
rms(prec ) = 0.12793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
2.9614 2.2388 2.2388 0.9167 0.9167 0.9083 0.9083 0.7661 0.7661 0.2930
0.4533 0.6304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38499.46800223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97423933
PAW double counting = 34641.40095716 -33971.89030541
entropy T*S EENTRO = -0.07823831
eigenvalues EBANDS = -2596.96278360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77843387 eV
energy without entropy = -445.70019557 energy(sigma->0) = -445.75235444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2656406E-02 (-0.4247990E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2265270 magnetization
Broyden mixing:
rms(total) = 0.60624E-02 rms(broyden)= 0.60604E-02
rms(prec ) = 0.82385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
3.2352 2.4453 2.4453 0.9569 0.9569 1.0634 1.0634 0.7810 0.7810 0.7911
0.2930 0.4532 0.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38499.47893119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99084470
PAW double counting = 34648.99891964 -33979.49543512
entropy T*S EENTRO = -0.07818564
eigenvalues EBANDS = -2596.96400186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78109028 eV
energy without entropy = -445.70290464 energy(sigma->0) = -445.75502840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2473510E-02 (-0.6093405E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2322099 magnetization
Broyden mixing:
rms(total) = 0.23337E-01 rms(broyden)= 0.23288E-01
rms(prec ) = 0.27173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
3.2340 2.4866 2.4866 1.1125 1.1125 1.0028 1.0028 0.7842 0.7842 0.8836
0.2930 0.4531 0.6720 0.6382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38499.11394201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98096480
PAW double counting = 34636.88787753 -33967.38436439
entropy T*S EENTRO = -0.07894058
eigenvalues EBANDS = -2597.32085831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78356379 eV
energy without entropy = -445.70462321 energy(sigma->0) = -445.75725026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.9218706E-03 (-0.6527852E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2228407 magnetization
Broyden mixing:
rms(total) = 0.13597E-01 rms(broyden)= 0.13333E-01
rms(prec ) = 0.15385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
3.8015 2.4089 2.1712 2.1712 0.9504 0.9504 1.0254 1.0254 0.7882 0.7882
0.2930 0.8284 0.4527 0.6380 0.6380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38498.92444956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98245478
PAW double counting = 34641.32896153 -33971.82683907
entropy T*S EENTRO = -0.07702339
eigenvalues EBANDS = -2597.51328913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78448566 eV
energy without entropy = -445.70746227 energy(sigma->0) = -445.75881119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1324445E-02 (-0.3234382E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2255340 magnetization
Broyden mixing:
rms(total) = 0.70284E-02 rms(broyden)= 0.70280E-02
rms(prec ) = 0.79669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
4.3282 2.8346 2.2248 2.2248 1.0421 1.0421 1.0589 1.0589 0.7866 0.7866
0.2930 0.7946 0.7946 0.4527 0.6362 0.5797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38498.57436859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97237926
PAW double counting = 34638.02329780 -33968.51634215
entropy T*S EENTRO = -0.07738578
eigenvalues EBANDS = -2597.85908985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78581010 eV
energy without entropy = -445.70842432 energy(sigma->0) = -445.76001484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4410046E-03 (-0.1452686E-04)
number of electron 326.0000075 magnetization
augmentation part 9.2281371 magnetization
Broyden mixing:
rms(total) = 0.27617E-02 rms(broyden)= 0.26769E-02
rms(prec ) = 0.30821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
5.4471 2.9904 2.5009 1.5608 1.5608 1.0907 0.9831 0.9831 0.8856 0.8856
0.2930 0.7502 0.7502 0.4528 0.6583 0.6583 0.5745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38498.57012659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97539970
PAW double counting = 34642.06339461 -33972.55677206
entropy T*S EENTRO = -0.07788444
eigenvalues EBANDS = -2597.86596150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78625111 eV
energy without entropy = -445.70836666 energy(sigma->0) = -445.76028963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2424388E-03 (-0.7511358E-05)
number of electron 326.0000075 magnetization
augmentation part 9.2269134 magnetization
Broyden mixing:
rms(total) = 0.19764E-02 rms(broyden)= 0.19746E-02
rms(prec ) = 0.21774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4124
6.4896 3.1066 2.3753 2.1451 1.2916 1.0426 1.0426 1.0233 0.9212 0.9212
0.2930 0.7709 0.7709 0.7795 0.7795 0.4527 0.6091 0.6091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38498.61284892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98127538
PAW double counting = 34646.54272921 -33977.03827009
entropy T*S EENTRO = -0.07784749
eigenvalues EBANDS = -2597.82723083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78649354 eV
energy without entropy = -445.70864606 energy(sigma->0) = -445.76054438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1331353E-03 (-0.3156446E-05)
number of electron 326.0000075 magnetization
augmentation part 9.2271157 magnetization
Broyden mixing:
rms(total) = 0.19479E-02 rms(broyden)= 0.19471E-02
rms(prec ) = 0.22236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
6.6733 3.1322 2.3542 1.9566 1.7247 0.9966 0.9966 1.0381 1.0381 0.9023
0.9023 0.2930 0.7643 0.7643 0.7643 0.7643 0.4528 0.6036 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38498.52363227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97697691
PAW double counting = 34644.54765657 -33975.04256454
entropy T*S EENTRO = -0.07789139
eigenvalues EBANDS = -2597.91287116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78662668 eV
energy without entropy = -445.70873529 energy(sigma->0) = -445.76066288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.6008095E-04 (-0.1165059E-05)
number of electron 326.0000075 magnetization
augmentation part 9.2262838 magnetization
Broyden mixing:
rms(total) = 0.14457E-02 rms(broyden)= 0.14237E-02
rms(prec ) = 0.16623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
7.1244 3.0013 2.4490 2.4490 1.5816 0.9709 0.9709 0.9545 0.9545 1.0170
1.0170 1.0354 0.2930 0.7841 0.7841 0.7878 0.7878 0.4528 0.6174 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38498.50631170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97759221
PAW double counting = 34643.84270921 -33974.33817794
entropy T*S EENTRO = -0.07770403
eigenvalues EBANDS = -2597.93049369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78668676 eV
energy without entropy = -445.70898273 energy(sigma->0) = -445.76078542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.5758482E-04 (-0.4584541E-06)
number of electron 326.0000075 magnetization
augmentation part 9.2263876 magnetization
Broyden mixing:
rms(total) = 0.11742E-02 rms(broyden)= 0.11739E-02
rms(prec ) = 0.13511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
7.3174 2.9221 2.9221 2.5105 1.5783 1.5783 0.9951 0.9951 0.9288 0.9288
0.9852 0.9852 0.2930 0.9241 0.7676 0.7676 0.4528 0.7624 0.7624 0.6102
0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38498.47284987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97674234
PAW double counting = 34642.99128048 -33973.48624602
entropy T*S EENTRO = -0.07771745
eigenvalues EBANDS = -2597.96365301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78674435 eV
energy without entropy = -445.70902690 energy(sigma->0) = -445.76083853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3893556E-04 (-0.2560645E-06)
number of electron 326.0000075 magnetization
augmentation part 9.2265087 magnetization
Broyden mixing:
rms(total) = 0.96000E-03 rms(broyden)= 0.95988E-03
rms(prec ) = 0.11045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
7.6078 3.2102 2.9316 2.5621 1.6380 1.6380 1.0428 1.0428 1.2106 1.0040
1.0040 0.9325 0.9325 0.2930 0.7710 0.7710 0.4528 0.8755 0.7766 0.7766
0.6121 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38498.44942344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97652781
PAW double counting = 34643.16031844 -33973.65504011
entropy T*S EENTRO = -0.07772474
eigenvalues EBANDS = -2597.98714043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78678328 eV
energy without entropy = -445.70905854 energy(sigma->0) = -445.76087503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1922040E-04 (-0.1766993E-06)
number of electron 326.0000075 magnetization
augmentation part 9.2268936 magnetization
Broyden mixing:
rms(total) = 0.52404E-03 rms(broyden)= 0.50987E-03
rms(prec ) = 0.59062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
7.7034 3.3931 3.3033 2.3967 1.7516 1.7516 1.0547 1.0547 1.2305 1.2305
0.9229 0.9229 0.9846 0.9846 0.2930 0.7698 0.7698 0.4528 0.8248 0.7763
0.7763 0.6133 0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38498.44275603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97667186
PAW double counting = 34643.22488747 -33973.71974635
entropy T*S EENTRO = -0.07781163
eigenvalues EBANDS = -2597.99374702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78680250 eV
energy without entropy = -445.70899087 energy(sigma->0) = -445.76086529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8498198E-05 (-0.9153015E-07)
number of electron 326.0000075 magnetization
augmentation part 9.2268936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23808.36382498
-Hartree energ DENC = -38498.43513551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97683654
PAW double counting = 34643.37181877 -33973.86682150
entropy T*S EENTRO = -0.07780170
eigenvalues EBANDS = -2598.00140679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78681100 eV
energy without entropy = -445.70900930 energy(sigma->0) = -445.76087710
--------------------------------------------------------------------------------------------------------
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 -89.9125 2 -89.9187 3 -89.9059 4 -89.8925 5 -90.0567
6 -90.0699 7 -89.7731 8 -90.2514 9 -89.7787 10 -90.2439
11 -89.8831 12 -89.8710 13 -89.9096 14 -89.8950 15 -89.9856
16 -90.1237 17 -90.1095 18 -89.8975 19 -90.2409 20 -89.9474
21 -90.2551 22 -89.9052 23 -89.9383 24 -89.9108 25 -89.8924
26 -90.0169 27 -90.0866 28 -89.7589 29 -90.2583 30 -89.7851
31 -90.2448 32 -89.8822 33 -89.9107 34 -89.8833 35 -89.9597
36 -90.0895 37 -90.2074 38 -89.9068 39 -90.2369 40 -89.9381
41 -90.2503 42 -90.1446 43 -76.1450 44 -76.7998 45 -77.0303
46 -77.0279 47 -76.7577 48 -76.3513 49 -77.0264 50 -77.0349
51 -76.4295 52 -76.8067 53 -77.0188 54 -77.0263 55 -76.8090
56 -76.5193 57 -77.0304 58 -77.0239 59 -39.9935 60 -40.3320
61 -40.3610 62 -39.9176 63 -39.7623 64 -40.3618 65 -40.3375
66 -39.9804 67 -39.9673 68 -40.3436 69 -40.3590 70 -39.9381
71 -40.3587 72 -40.3303 73 -37.5403 74 -68.1684 75 -80.3363
76 -79.4515 77 -80.3411 78 -79.6630 79 -77.8073 80 -79.3973
E-fermi : -0.9347 XC(G=0): -5.5330 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7654 2.00000
2 -24.2624 2.00000
3 -24.0935 2.00000
4 -23.4079 2.00000
5 -23.0304 2.00000
6 -22.0606 2.00000
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22 -20.1362 2.00000
23 -14.9220 2.00000
24 -12.4130 2.00000
25 -11.7235 2.00000
26 -11.4093 2.00000
27 -11.3402 2.00000
28 -10.9841 2.00000
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31 -10.6150 2.00000
32 -10.4570 2.00000
33 -10.4552 2.00000
34 -10.3438 2.00000
35 -10.3314 2.00000
36 -10.2120 2.00000
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39 -10.0952 2.00000
40 -10.0575 2.00000
41 -9.7112 2.00000
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120 -4.0412 2.00000
121 -3.9627 2.00000
122 -3.8684 2.00000
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124 -3.7779 2.00000
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126 -3.6629 2.00000
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129 -3.5610 2.00000
130 -3.5394 2.00000
131 -3.5123 2.00000
132 -3.4634 2.00000
133 -3.4208 2.00000
134 -3.3325 2.00000
135 -3.2328 2.00000
136 -3.2067 2.00000
137 -3.0203 2.00000
138 -2.6672 2.00000
139 -2.6607 2.00000
140 -2.5951 2.00000
141 -2.4881 2.00000
142 -2.4009 2.00000
143 -2.3816 2.00000
144 -2.3665 2.00000
145 -2.3461 2.00000
146 -2.2917 2.00000
147 -2.2847 2.00000
148 -2.2735 2.00000
149 -2.2425 2.00000
150 -2.1450 2.00000
151 -2.0674 2.00000
152 -2.0231 2.00000
153 -2.0182 2.00000
154 -2.0036 2.00000
155 -1.9971 2.00000
156 -1.8957 2.00000
157 -1.8315 2.00000
158 -1.7392 2.00000
159 -1.6537 2.00000
160 -1.4962 2.00053
161 -1.1032 2.00024
162 -0.9824 1.39137
163 -0.9389 1.03514
164 -0.6493 -0.06150
165 0.2576 -0.00000
166 0.5794 -0.00000
167 0.5880 -0.00000
168 0.6478 -0.00000
169 0.6537 -0.00000
170 0.6539 -0.00000
171 0.8387 -0.00000
172 0.8664 -0.00000
173 0.9186 -0.00000
174 0.9258 -0.00000
175 1.0010 -0.00000
176 1.1313 -0.00000
177 1.1669 -0.00000
178 1.3114 -0.00000
179 1.5432 -0.00000
180 1.5607 -0.00000
181 1.6530 -0.00000
182 1.6682 -0.00000
183 2.0120 -0.00000
184 2.0231 -0.00000
185 2.0812 -0.00000
186 2.1626 -0.00000
187 2.2220 -0.00000
188 2.2482 -0.00000
189 2.3486 -0.00000
190 2.3820 -0.00000
191 2.4124 -0.00000
192 2.4327 -0.00000
193 2.4814 -0.00000
194 2.5245 -0.00000
195 2.5591 -0.00000
196 2.7491 -0.00000
197 2.7560 -0.00000
198 2.7949 -0.00000
199 2.9347 -0.00000
200 3.0416 -0.00000
201 3.1126 -0.00000
202 3.1272 -0.00000
203 3.1354 -0.00000
204 3.1653 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7646 2.00000
2 -24.2614 2.00000
3 -24.0934 2.00000
4 -23.4087 2.00000
5 -23.0285 2.00000
6 -22.0596 2.00000
7 -21.6102 2.00000
8 -21.6074 2.00000
9 -21.5768 2.00000
10 -21.5743 2.00000
11 -21.4710 2.00000
12 -21.4420 2.00000
13 -20.9179 2.00000
14 -20.9158 2.00000
15 -20.8790 2.00000
16 -20.8757 2.00000
17 -20.6752 2.00000
18 -20.6351 2.00000
19 -20.6251 2.00000
20 -20.5269 2.00000
21 -20.4985 2.00000
22 -20.1366 2.00000
23 -14.9209 2.00000
24 -11.8841 2.00000
25 -11.8783 2.00000
26 -11.2443 2.00000
27 -11.2335 2.00000
28 -10.9994 2.00000
29 -10.9938 2.00000
30 -10.8783 2.00000
31 -10.8696 2.00000
32 -10.7100 2.00000
33 -10.6813 2.00000
34 -10.5617 2.00000
35 -10.5397 2.00000
36 -10.3499 2.00000
37 -10.3442 2.00000
38 -10.3197 2.00000
39 -10.3022 2.00000
40 -9.7545 2.00000
41 -9.7282 2.00000
42 -9.6250 2.00000
43 -9.6075 2.00000
44 -9.5739 2.00000
45 -9.4523 2.00000
46 -9.4471 2.00000
47 -9.4182 2.00000
48 -9.3241 2.00000
49 -9.2897 2.00000
50 -8.7215 2.00000
51 -8.6911 2.00000
52 -8.5668 2.00000
53 -8.5129 2.00000
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55 -8.4162 2.00000
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60 -7.5940 2.00000
61 -7.5812 2.00000
62 -7.4936 2.00000
63 -7.3955 2.00000
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65 -7.0546 2.00000
66 -6.9256 2.00000
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68 -6.7401 2.00000
69 -6.7097 2.00000
70 -6.6521 2.00000
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72 -6.4142 2.00000
73 -6.3472 2.00000
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77 -6.0171 2.00000
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81 -5.8193 2.00000
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92 -5.2580 2.00000
93 -5.2013 2.00000
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95 -5.1221 2.00000
96 -5.0562 2.00000
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98 -4.9942 2.00000
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100 -4.9345 2.00000
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120 -4.0483 2.00000
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125 -3.8412 2.00000
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128 -3.7398 2.00000
129 -3.6703 2.00000
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136 -3.2844 2.00000
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139 -3.1065 2.00000
140 -3.0990 2.00000
141 -3.0560 2.00000
142 -3.0168 2.00000
143 -2.9375 2.00000
144 -2.9265 2.00000
145 -2.6221 2.00000
146 -2.5715 2.00000
147 -2.3887 2.00000
148 -2.3861 2.00000
149 -2.2708 2.00000
150 -2.2650 2.00000
151 -2.1991 2.00000
152 -2.1963 2.00000
153 -2.0935 2.00000
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155 -2.0271 2.00000
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160 -1.8507 2.00000
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162 -1.7113 2.00000
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170 1.5110 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.0929 2.00000
4 -23.4076 2.00000
5 -23.0299 2.00000
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160 -1.3071 2.02433
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy 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 29954.60454-35744.94212 29598.63557 112.79459 19.47822 65.96079
Hartree 34357.33705-29373.46817 33514.45221 42.49412 39.14466 52.55981
E(xc) -1328.16098 -1329.73458 -1327.48919 0.31589 -0.18000 -0.07281
Local -68569.99638 60852.21117-67335.49761 -152.59707 -67.99021 -122.64450
n-local 890.42171 907.33763 908.08322 -0.62912 0.32675 3.17651
augment -22.52424 -20.58466 -24.00359 -0.48247 0.51822 0.67914
Kinetic 4566.93338 4545.06284 4503.89031 -3.18085 8.58719 -0.89964
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8282672 -19.5612257 -17.3724227 -1.2849123 -0.1151716 -1.2407062
in kB -5.2014816 -14.9009044 -13.2335680 -0.9787912 -0.0877328 -0.9451169
external PRESSURE = -11.1119847 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.900E+00 0.464E+01 -.208E-04 0.340E-03 0.308E-04
-.252E+02 -.126E+03 0.286E+02 0.296E+02 0.132E+03 -.294E+02 -.443E+01 -.638E+01 0.836E+00 -.467E-04 -.948E-03 -.130E-03
0.381E+02 -.832E+02 0.298E+02 -.433E+02 0.841E+02 -.342E+02 0.521E+01 -.954E+00 0.435E+01 -.125E-04 -.732E-03 -.638E-04
-.413E+02 0.111E+03 -.310E+02 0.466E+02 -.111E+03 0.356E+02 -.528E+01 0.867E+00 -.468E+01 -.127E-04 0.336E-03 -.278E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.873E+00 0.470E+01 -.149E-04 0.210E-03 -.124E-05
0.336E+02 -.862E+02 -.319E+02 -.386E+02 0.873E+02 0.363E+02 0.496E+01 -.109E+01 -.439E+01 0.546E-04 -.727E-03 -.656E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 0.761E-05 0.208E-03 0.227E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.465E+01 -.131E-04 0.340E-03 0.210E-04
0.615E+01 -.539E+02 -.934E+01 -.633E+01 0.471E+02 0.942E+01 0.124E+00 0.687E+01 -.110E+00 -.915E-04 0.165E-02 0.123E-03
0.489E+02 -.578E+03 -.874E+02 -.558E+02 0.590E+03 0.879E+02 0.686E+01 -.130E+02 -.497E+00 -.649E-03 -.934E-03 -.455E-03
-.217E+03 -.809E+03 -.524E+02 0.260E+03 0.824E+03 0.423E+02 -.439E+02 -.149E+02 0.101E+02 0.518E-02 -.359E-02 0.235E-02
0.121E+03 -.833E+03 0.347E+03 -.137E+03 0.848E+03 -.386E+03 0.155E+02 -.147E+02 0.389E+02 -.245E-02 -.339E-02 -.371E-02
0.351E+02 -.801E+03 -.321E+03 -.440E+02 0.815E+03 0.366E+03 0.889E+01 -.140E+02 -.445E+02 0.204E-02 -.393E-02 0.577E-02
0.201E+03 -.736E+03 -.256E+02 -.226E+03 0.743E+03 0.344E+02 0.255E+02 -.803E+01 -.881E+01 -.554E-02 -.526E-02 -.259E-02
0.128E+02 -.820E+03 -.255E+02 -.122E+02 0.867E+03 0.248E+02 -.597E+00 -.466E+02 0.753E+00 -.227E-03 0.587E-02 0.371E-03
-.249E+03 -.760E+03 0.238E+03 0.282E+03 0.770E+03 -.250E+03 -.329E+02 -.984E+01 0.123E+02 0.286E-02 -.486E-02 -.851E-02
-----------------------------------------------------------------------------------------------
-.599E+02 0.675E+02 0.336E+02 -.171E-12 0.455E-12 -.227E-12 0.599E+02 -.674E+02 -.335E+02 0.103E-02 -.703E-01 -.680E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50905 7.79139 0.68079 0.002604 0.012991 0.006513
6.51297 9.75464 4.81727 -0.004018 0.011336 -0.000499
0.76161 7.78605 2.08966 0.003824 0.008307 0.001624
0.76393 9.71138 3.44662 -0.000874 0.010971 0.026798
6.58402 13.72445 4.75287 0.023574 -0.019955 0.016033
0.80558 13.63313 3.32249 0.053282 0.008676 -0.002701
6.51673 11.61565 0.71511 0.008668 0.003180 -0.009497
6.47969 5.81859 4.79268 0.002657 -0.000452 -0.005953
0.76941 11.62150 2.10402 0.005063 -0.033947 -0.023284
0.73130 5.79962 3.40022 0.001463 0.003113 0.009409
2.70507 16.76197 5.59035 -0.152636 0.110245 0.335140
6.51144 7.80002 6.12261 0.002440 0.003257 0.007984
6.51348 9.73053 10.17364 0.010973 0.002407 -0.017991
0.76444 7.83107 7.52368 0.003303 0.004027 -0.010439
0.76950 9.82116 8.80412 -0.004866 0.004799 -0.005427
6.52043 13.60872 10.30661 0.006218 0.004645 -0.000834
0.78097 13.74976 8.91737 0.021220 0.012643 -0.005148
6.52045 11.75405 6.08487 -0.001543 0.002532 -0.015854
6.47999 5.79996 10.21573 0.003542 0.000880 -0.006077
0.77077 11.82085 7.49610 -0.006793 -0.013550 0.003940
0.73419 5.82905 8.83082 0.003509 0.009943 0.001791
2.67589 7.79180 0.68027 0.002509 -0.009044 0.006447
2.67754 9.77843 4.82015 0.012908 -0.033779 -0.037648
4.59155 7.79527 2.08902 0.000446 0.013351 0.006926
4.59588 9.71982 3.45178 0.009040 0.017136 0.009592
2.73510 13.73379 4.70577 0.006309 -0.024101 0.039522
4.66907 13.66641 3.34188 -0.024805 0.023625 0.018853
2.69789 11.61103 0.73588 0.014092 -0.010641 0.019741
2.64695 5.81887 4.79087 -0.000289 0.009109 -0.006648
4.61949 11.64109 2.12141 0.007802 -0.010886 -0.007114
4.56361 5.80851 3.40146 -0.000078 0.001327 0.004008
2.67501 7.80959 6.11474 0.002527 -0.005626 0.015013
2.68337 9.73355 10.18191 -0.003218 -0.003069 -0.014840
4.59094 7.81173 7.51653 -0.001116 0.006023 -0.006066
4.59555 9.78857 8.80454 0.008945 0.010228 0.000886
2.69459 13.59253 10.32853 0.010259 0.001472 0.028750
4.59373 13.69269 8.90224 -0.010771 0.078774 -0.027758
2.68574 11.78396 6.08063 0.004981 0.003430 0.010629
2.64975 5.79974 10.21710 0.000085 -0.006436 -0.007275
4.59990 11.77161 7.49407 0.007342 0.001675 0.009218
4.56391 5.81797 8.82826 0.000660 0.003746 0.005226
4.51597 16.76108 8.10616 -0.097635 -0.023243 -0.055427
2.77430 15.07154 5.61551 -0.040769 -0.005952 -0.044333
0.85976 14.92975 2.26468 -0.000931 0.016501 0.000822
2.56455 4.51546 5.85893 0.001647 0.019283 0.008763
0.64610 4.49000 2.34034 0.005734 -0.000285 -0.003201
2.79087 14.91423 0.51010 0.000827 0.001228 0.018842
0.94173 15.28719 8.43408 -0.029161 0.008941 -0.066645
2.56317 4.49501 0.44521 0.003189 -0.003762 0.004414
0.64851 4.54661 7.73842 0.004541 0.004537 -0.003615
6.66164 14.97957 5.80701 0.131648 0.123410 0.009772
4.71942 14.96694 2.28820 0.021730 -0.004926 -0.015931
6.39397 4.51698 5.86219 0.004338 -0.004349 0.004121
4.48034 4.50077 2.33910 0.004335 -0.003198 -0.002415
6.59776 14.93597 0.48409 0.000803 0.017413 0.006449
4.56887 15.10244 8.08459 -0.068218 0.061025 0.016645
6.39530 4.49481 0.44332 0.004902 -0.002850 0.001340
4.47949 4.53009 7.74275 0.005123 -0.005366 -0.004542
0.08996 15.03831 1.62040 -0.020686 0.007809 -0.025279
7.15389 4.43517 6.51509 -0.001783 -0.003184 -0.003350
1.40461 4.39990 1.68839 -0.000308 -0.001740 0.001929
2.01962 15.04730 1.15153 -0.015037 0.007678 0.007419
0.69779 15.80628 7.62921 0.178114 0.001245 -0.047408
7.15390 4.40337 1.09504 -0.001664 -0.003416 -0.003017
1.41119 4.45099 7.09041 -0.001518 0.004101 0.002907
7.23646 15.77405 5.67246 -0.107443 -0.075387 0.015335
3.93891 15.06925 1.65424 0.008378 0.010066 -0.018030
3.32407 4.42521 6.51070 -0.000273 0.008250 -0.004550
5.23903 4.41008 1.68737 -0.002703 -0.004180 0.001438
5.83647 15.06005 1.14132 -0.007615 0.004776 0.011548
3.32194 4.40625 1.09711 -0.001368 -0.003359 -0.002622
5.24057 4.44117 7.09189 0.000861 -0.003649 0.001899
3.32875 19.07016 7.14921 -0.057981 0.114514 -0.032052
3.34797 17.43726 7.07527 -0.029571 -0.082000 0.085080
6.01040 17.21685 7.77607 -0.062504 0.074737 -0.009984
2.11037 17.24848 4.16236 -0.160397 0.045066 -0.038797
4.23079 17.18356 9.62138 -0.009815 -0.027836 -0.005109
1.07796 16.79989 6.23046 0.083437 -0.167797 -0.002412
3.34281 20.04967 7.13642 0.002506 0.007586 0.042411
4.27044 17.10435 5.04906 0.226031 -0.324051 -0.225405
-----------------------------------------------------------------------------------
total drift: 0.022498 0.000202 0.106164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7868110000 eV
energy without entropy= -445.7090093018 energy(sigma->0) = -445.76087710
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.057 1.705
2 0.723 0.928 0.061 1.713
3 0.724 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.706 0.920 0.170 1.795
6 0.713 0.919 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.593 0.890 0.463 1.945
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.060 1.700
16 0.716 0.912 0.153 1.782
17 0.707 0.912 0.181 1.800
18 0.726 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.710
24 0.724 0.924 0.057 1.705
25 0.723 0.932 0.062 1.718
26 0.705 0.922 0.183 1.810
27 0.714 0.913 0.153 1.780
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.935 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.932 0.062 1.717
34 0.725 0.924 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.716 0.915 0.154 1.786
37 0.706 0.910 0.175 1.790
38 0.727 0.917 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.628 0.947 0.477 2.053
43 1.240 2.960 0.005 4.205
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.955 0.008 4.204
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.009 4.195
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.237 2.966 0.005 4.209
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 0.136 0.006 0.000 0.142
63 0.138 0.006 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.139
74 1.016 2.048 0.006 3.071
75 1.474 3.748 0.006 5.229
76 1.473 3.752 0.005 5.230
77 1.474 3.748 0.006 5.228
78 1.471 3.741 0.003 5.214
79 1.471 3.742 0.007 5.220
80 1.479 3.718 0.004 5.202
--------------------------------------------------
tot 61.80 110.33 5.03 177.17
total amount of memory used by VASP MPI-rank0 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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): 778.217
User time (sec): 776.425
System time (sec): 1.792
Elapsed time (sec): 778.323
Maximum memory used (kb): 1581348.
Average memory used (kb): N/A
Minor page faults: 176748
Major page faults: 0
Voluntary context switches: 8347