iterations/neb0_image08_iter17_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 11:51:10
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 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.37 18 2.39
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.36
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 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.344 0.660 0.519- 76 1.61 43 1.71 78 1.72 74 1.73 80 1.82
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 0.309 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 2.38
16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.103 0.542 0.822- 48 1.62 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.39
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 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 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.350 0.540 0.434- 43 1.64 6 2.36 27 2.37 38 2.38
27 0.607 0.542 0.313- 52 1.68 26 2.37 5 2.37 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.35 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 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 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 0.353 0.537 0.953- 47 1.67 28 2.35 37 2.38 17 2.39
37 0.601 0.541 0.820- 56 1.63 36 2.38 40 2.39 16 2.39
38 0.351 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 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- 38 2.38 35 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.661 0.744- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.338 0.592 0.524- 26 1.64 11 1.71
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 0.589 0.047- 62 1.02 36 1.67
48 0.112 0.603 0.779- 63 0.99 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.537- 66 0.99 5 1.64
52 0.616 0.591 0.210- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.043- 70 1.02 16 1.67
56 0.595 0.596 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 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.094 0.627 0.707- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.952 0.621 0.533- 51 0.99
67 0.515 0.595 0.151- 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 0.105- 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 0.750 0.647- 79 1.02
74 0.449 0.688 0.645- 42 1.70 11 1.73
75 0.794 0.680 0.721- 42 1.60
76 0.277 0.681 0.387- 11 1.61
77 0.542 0.681 0.879- 42 1.60
78 0.137 0.664 0.582- 11 1.72
79 0.435 0.790 0.662- 73 1.02
80 0.564 0.676 0.469- 11 1.82
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)
0.849352700 0.307867840 0.062548380
0.849971200 0.385316270 0.444377540
0.099275320 0.307583670 0.192425880
0.099450740 0.383581670 0.317571070
0.859917930 0.542749160 0.438373500
0.102871970 0.537675060 0.305434970
0.847120310 0.459115860 0.066563550
0.845708630 0.229941820 0.442192050
0.099291900 0.458644860 0.192064480
0.095442570 0.229164060 0.313715080
0.344051280 0.659798230 0.519395250
0.849927230 0.308193780 0.565051980
0.849328220 0.384599190 0.939024460
0.099579460 0.309423190 0.694562290
0.100531670 0.387967160 0.813017220
0.851799800 0.537444140 0.950350130
0.102998470 0.541928660 0.822265430
0.851174060 0.464394570 0.560357430
0.845698530 0.229179550 0.942524720
0.100861110 0.466039750 0.690340800
0.095863140 0.230351790 0.814961390
0.349394070 0.307895650 0.062692620
0.350036590 0.384697820 0.443430510
0.599432320 0.308103520 0.192396000
0.600485240 0.384155930 0.317859390
0.350322560 0.540093190 0.434367300
0.606916690 0.541685810 0.312550480
0.353751380 0.458913440 0.068711620
0.345333280 0.229581990 0.442046500
0.601850220 0.461238470 0.199487400
0.595605710 0.229623360 0.313959640
0.348882320 0.307799190 0.564851610
0.351222880 0.384734450 0.939641060
0.599309800 0.308616830 0.693418300
0.600163240 0.386729790 0.812064960
0.353347970 0.537096670 0.952762500
0.600738420 0.541089630 0.820267230
0.351409910 0.463197080 0.561135390
0.345856620 0.229203950 0.942683170
0.601347790 0.464905780 0.690807940
0.595676130 0.229935660 0.814700530
0.597557870 0.661307960 0.744080240
0.337585030 0.592185280 0.524190420
0.113058850 0.589523870 0.209145090
0.334620520 0.178038240 0.540419410
0.084343810 0.177413700 0.215950980
0.363329210 0.589450620 0.046518570
0.111507600 0.602990260 0.778723510
0.334619110 0.177688970 0.041054850
0.084793450 0.179773050 0.713973850
0.868770790 0.591759710 0.537484370
0.616470970 0.591166220 0.209712330
0.834382110 0.178519450 0.540868630
0.584795260 0.177962980 0.215906310
0.862054880 0.590071850 0.043492450
0.594875740 0.596237110 0.742760290
0.834649100 0.177672240 0.040911220
0.584521640 0.179117390 0.714373700
0.013013840 0.594194180 0.149375120
0.933556110 0.175266240 0.601083530
0.183348870 0.173889280 0.155821370
0.263081460 0.594027430 0.106865110
0.094272810 0.626939020 0.707028520
0.933631760 0.174075340 0.101061740
0.184309680 0.175976350 0.654180430
0.951691490 0.621469570 0.532662110
0.514946470 0.595285160 0.150573420
0.433622210 0.174710910 0.600715390
0.683770350 0.174357320 0.155764340
0.763252810 0.594159610 0.105387480
0.433648190 0.174198310 0.101185820
0.683867210 0.175624970 0.654334680
0.442854070 0.750008090 0.646974650
0.449055900 0.687605860 0.645174510
0.794094010 0.679884470 0.720827540
0.277361490 0.680883190 0.387182680
0.542453280 0.680540810 0.878897750
0.137466120 0.664291940 0.581736090
0.435207380 0.789816730 0.662185010
0.564301870 0.676092080 0.468716050
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)
0.84935270 0.30786784 0.06254838
0.84997120 0.38531627 0.44437754
0.09927532 0.30758367 0.19242588
0.09945074 0.38358167 0.31757107
0.85991793 0.54274916 0.43837350
0.10287197 0.53767506 0.30543497
0.84712031 0.45911586 0.06656355
0.84570863 0.22994182 0.44219205
0.09929190 0.45864486 0.19206448
0.09544257 0.22916406 0.31371508
0.34405128 0.65979823 0.51939525
0.84992723 0.30819378 0.56505198
0.84932822 0.38459919 0.93902446
0.09957946 0.30942319 0.69456229
0.10053167 0.38796716 0.81301722
0.85179980 0.53744414 0.95035013
0.10299847 0.54192866 0.82226543
0.85117406 0.46439457 0.56035743
0.84569853 0.22917955 0.94252472
0.10086111 0.46603975 0.69034080
0.09586314 0.23035179 0.81496139
0.34939407 0.30789565 0.06269262
0.35003659 0.38469782 0.44343051
0.59943232 0.30810352 0.19239600
0.60048524 0.38415593 0.31785939
0.35032256 0.54009319 0.43436730
0.60691669 0.54168581 0.31255048
0.35375138 0.45891344 0.06871162
0.34533328 0.22958199 0.44204650
0.60185022 0.46123847 0.19948740
0.59560571 0.22962336 0.31395964
0.34888232 0.30779919 0.56485161
0.35122288 0.38473445 0.93964106
0.59930980 0.30861683 0.69341830
0.60016324 0.38672979 0.81206496
0.35334797 0.53709667 0.95276250
0.60073842 0.54108963 0.82026723
0.35140991 0.46319708 0.56113539
0.34585662 0.22920395 0.94268317
0.60134779 0.46490578 0.69080794
0.59567613 0.22993566 0.81470053
0.59755787 0.66130796 0.74408024
0.33758503 0.59218528 0.52419042
0.11305885 0.58952387 0.20914509
0.33462052 0.17803824 0.54041941
0.08434381 0.17741370 0.21595098
0.36332921 0.58945062 0.04651857
0.11150760 0.60299026 0.77872351
0.33461911 0.17768897 0.04105485
0.08479345 0.17977305 0.71397385
0.86877079 0.59175971 0.53748437
0.61647097 0.59116622 0.20971233
0.83438211 0.17851945 0.54086863
0.58479526 0.17796298 0.21590631
0.86205488 0.59007185 0.04349245
0.59487574 0.59623711 0.74276029
0.83464910 0.17767224 0.04091122
0.58452164 0.17911739 0.71437370
0.01301384 0.59419418 0.14937512
0.93355611 0.17526624 0.60108353
0.18334887 0.17388928 0.15582137
0.26308146 0.59402743 0.10686511
0.09427281 0.62693902 0.70702852
0.93363176 0.17407534 0.10106174
0.18430968 0.17597635 0.65418043
0.95169149 0.62146957 0.53266211
0.51494647 0.59528516 0.15057342
0.43362221 0.17471091 0.60071539
0.68377035 0.17435732 0.15576434
0.76325281 0.59415961 0.10538748
0.43364819 0.17419831 0.10118582
0.68386721 0.17562497 0.65433468
0.44285407 0.75000809 0.64697465
0.44905590 0.68760586 0.64517451
0.79409401 0.67988447 0.72082754
0.27736149 0.68088319 0.38718268
0.54245328 0.68054081 0.87889775
0.13746612 0.66429194 0.58173609
0.43520738 0.78981673 0.66218501
0.56430187 0.67609208 0.46871605
position of ions in cartesian coordinates (Angst):
6.50867468 7.79712249 0.67785306
6.51341430 9.75859692 4.81583494
0.76075670 7.78992554 2.08536929
0.76210097 9.71466609 3.44160025
6.58963709 13.74577378 4.75076760
0.78831819 13.61726610 3.31007818
6.49156765 11.62766009 0.72136650
6.48074980 5.82355252 4.79215022
0.76088376 11.61573145 2.08145271
0.73138596 5.80385482 3.39981189
2.63649936 16.71018193 5.62882137
6.51307736 7.80537731 6.12361522
6.50848708 9.74043601 10.17645222
0.76308736 7.83651359 7.52715212
0.77038424 9.82573389 8.81087900
6.52742705 13.61141778 10.29919145
0.78928758 13.72499363 8.91110425
6.52263194 11.76134976 6.07273916
6.48067241 5.80424712 10.21438545
0.77290877 11.80301592 7.48140274
0.73460883 5.83393550 8.83194847
2.67744170 7.79782681 0.67941622
2.68236539 9.74293393 4.80557173
4.59350981 7.80309137 2.08504547
4.60157844 9.72920991 3.44472485
2.68455681 13.67850815 4.70735137
4.65086329 13.71884316 3.38719081
2.71083220 11.62253356 0.74464569
2.64632346 5.81443940 4.79057285
4.61203842 11.68141774 2.16189682
4.56418612 5.81548714 3.40246225
2.67352011 7.79538385 6.12144376
2.69145605 9.74386163 10.18313447
4.59257093 7.81609156 7.51475441
4.59911092 9.79439601 8.80055911
2.70774083 13.60261768 10.32533493
4.60351859 13.70374419 8.88944924
2.69288928 11.73102189 6.08117012
2.65033386 5.80486508 10.21610261
4.60818825 11.77429677 7.48646526
4.56472575 5.82339651 8.82912147
4.57914571 16.74841766 8.06379102
2.58694784 14.99780284 5.68078787
0.86638127 14.93039944 2.26655972
2.56423051 4.50903207 5.85666566
0.64633505 4.49321485 2.34031692
2.78422807 14.92854429 0.50413384
0.85449389 15.27145192 8.43922915
2.56421970 4.50018639 0.44492208
0.64978069 4.55296822 7.73752025
6.65747744 14.98702477 5.82485786
4.72407869 14.97199392 2.27270705
6.39395355 4.52121929 5.86153397
4.48134456 4.50712602 2.33983282
6.60601275 14.94427769 0.47133899
4.55859228 15.10042030 8.04948638
6.39599952 4.49976268 0.44336553
4.47924778 4.53636284 7.74185352
0.09972636 15.04868064 1.61881701
7.15393383 4.43882785 6.51409850
1.40502073 4.40395468 1.68867670
2.01601954 15.04445750 1.15812498
0.72242197 15.87798301 7.66225190
7.15451354 4.40866688 1.09523235
1.41238351 4.45681224 7.08952341
7.29290706 15.73946262 5.77259778
3.94608629 15.07631102 1.63180330
3.32289036 4.42476345 6.51010887
5.23980057 4.41580836 1.68805865
5.84888261 15.04780511 1.14211152
3.32308944 4.41178124 1.09657704
5.24054282 4.44791312 7.09119505
3.39363502 18.99485489 7.01143250
3.44116027 17.41444353 6.99192391
6.08522181 17.21889006 7.81179547
2.12544883 17.24418385 4.19599937
4.15687373 17.23551266 9.52484343
1.05341662 16.82399053 6.30442526
3.33503767 20.00305647 7.17627112
4.32430166 17.12284324 5.07959770
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2352
Maximum index for augmentation-charges 4212 (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) : 0.2100308E+04 (-0.1160113E+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 = 23873.86831716
-Hartree energ DENC = -38054.56846616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00694932
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00294521
eigenvalues EBANDS = -529.08862182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.30847659 eV
energy without entropy = 2100.30553138 energy(sigma->0) = 2100.30749485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2238498E+04 (-0.2148348E+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 = 23873.86831716
-Hartree energ DENC = -38054.56846616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00694932
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01700831
eigenvalues EBANDS = -2767.60076020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.18959869 eV
energy without entropy = -138.20660700 energy(sigma->0) = -138.19526813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3276183E+03 (-0.3242381E+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 = 23873.86831716
-Hartree energ DENC = -38054.56846616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00694932
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02218618
eigenvalues EBANDS = -3095.17989530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.80792828 eV
energy without entropy = -465.78574210 energy(sigma->0) = -465.80053288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1250490E+02 (-0.1245545E+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 = 23873.86831716
-Hartree energ DENC = -38054.56846616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00694932
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02193772
eigenvalues EBANDS = -3107.68504067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.31282519 eV
energy without entropy = -478.29088747 energy(sigma->0) = -478.30551261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4805848E+00 (-0.4803562E+00)
number of electron 325.9999819 magnetization
augmentation part 12.2057023 magnetization
Broyden mixing:
rms(total) = 0.42637E+01 rms(broyden)= 0.42603E+01
rms(prec ) = 0.44518E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38054.56846616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00694932
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02198757
eigenvalues EBANDS = -3108.16557567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.79341003 eV
energy without entropy = -478.77142246 energy(sigma->0) = -478.78608084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3109971E+02 (-0.1447402E+02)
number of electron 325.9999840 magnetization
augmentation part 9.3806575 magnetization
Broyden mixing:
rms(total) = 0.26935E+01 rms(broyden)= 0.26914E+01
rms(prec ) = 0.27498E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38458.85534633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29680724
PAW double counting = 19861.04637089 -19192.07542673
entropy T*S EENTRO = 0.01375090
eigenvalues EBANDS = -2692.87004776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.69370042 eV
energy without entropy = -447.70745132 energy(sigma->0) = -447.69828405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2500818E+00 (-0.3059035E+01)
number of electron 325.9999834 magnetization
augmentation part 9.1085370 magnetization
Broyden mixing:
rms(total) = 0.13429E+01 rms(broyden)= 0.13407E+01
rms(prec ) = 0.14107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
1.1984 0.8032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38505.14846244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10611142
PAW double counting = 26758.19839270 -26089.10812171
entropy T*S EENTRO = -0.00882439
eigenvalues EBANDS = -2650.23290560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.44361865 eV
energy without entropy = -447.43479426 energy(sigma->0) = -447.44067719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.2975965E+00 (-0.7558728E+00)
number of electron 325.9999841 magnetization
augmentation part 8.9707158 magnetization
Broyden mixing:
rms(total) = 0.98722E+00 rms(broyden)= 0.98418E+00
rms(prec ) = 0.10621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0238
1.2855 1.2855 0.5003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38513.41664097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.78858046
PAW double counting = 30692.12284322 -30022.74709973
entropy T*S EENTRO = 0.00533994
eigenvalues EBANDS = -2644.64923641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14602212 eV
energy without entropy = -447.15136206 energy(sigma->0) = -447.14780210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1571205E+01 (-0.5782826E+00)
number of electron 325.9999836 magnetization
augmentation part 9.3556776 magnetization
Broyden mixing:
rms(total) = 0.43197E+00 rms(broyden)= 0.42760E+00
rms(prec ) = 0.49113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1603
2.2464 0.9772 0.9772 0.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38526.77565080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.02580951
PAW double counting = 32731.99521572 -32062.38164868
entropy T*S EENTRO = -0.03793641
eigenvalues EBANDS = -2631.15079734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57481663 eV
energy without entropy = -445.53688023 energy(sigma->0) = -445.56217116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4566083E+00 (-0.7142527E+00)
number of electron 325.9999842 magnetization
augmentation part 9.0619374 magnetization
Broyden mixing:
rms(total) = 0.60233E+00 rms(broyden)= 0.59837E+00
rms(prec ) = 0.68236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
2.2889 1.0767 1.0767 0.7282 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38557.45669494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07449140
PAW double counting = 34825.06795575 -34155.65364034
entropy T*S EENTRO = 0.01830296
eigenvalues EBANDS = -2603.83203113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03142494 eV
energy without entropy = -446.04972790 energy(sigma->0) = -446.03752593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.5657779E+00 (-0.2786288E+00)
number of electron 325.9999836 magnetization
augmentation part 9.2251018 magnetization
Broyden mixing:
rms(total) = 0.17776E+00 rms(broyden)= 0.17152E+00
rms(prec ) = 0.19298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
2.3438 1.0505 1.0505 0.7441 0.7441 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38562.83020607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32025029
PAW double counting = 34801.00058781 -34131.50534307
entropy T*S EENTRO = -0.07646628
eigenvalues EBANDS = -2598.12466109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46564703 eV
energy without entropy = -445.38918075 energy(sigma->0) = -445.44015827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4008144E-01 (-0.3737917E-01)
number of electron 325.9999839 magnetization
augmentation part 9.1280423 magnetization
Broyden mixing:
rms(total) = 0.19652E+00 rms(broyden)= 0.19534E+00
rms(prec ) = 0.22240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
2.2642 1.4233 0.9851 0.9851 1.1328 0.5572 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38562.47203411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46004689
PAW double counting = 34804.11886979 -34134.60377132
entropy T*S EENTRO = -0.04055523
eigenvalues EBANDS = -2598.71847585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50572847 eV
energy without entropy = -445.46517324 energy(sigma->0) = -445.49221006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1414411E-01 (-0.2340193E-01)
number of electron 325.9999837 magnetization
augmentation part 9.2333454 magnetization
Broyden mixing:
rms(total) = 0.13338E+00 rms(broyden)= 0.13132E+00
rms(prec ) = 0.15019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
2.3594 2.3594 0.9086 0.9086 0.9208 0.9208 0.4943 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38561.98470602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37774127
PAW double counting = 34651.16524352 -33981.57619375
entropy T*S EENTRO = -0.07490949
eigenvalues EBANDS = -2599.14895127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49158437 eV
energy without entropy = -445.41667487 energy(sigma->0) = -445.46661453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3835585E-03 (-0.6081875E-02)
number of electron 325.9999838 magnetization
augmentation part 9.1925206 magnetization
Broyden mixing:
rms(total) = 0.40267E-01 rms(broyden)= 0.39142E-01
rms(prec ) = 0.44146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
2.5750 2.4680 0.9278 0.9278 1.0037 1.0037 0.8045 0.4717 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38562.58384416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48472103
PAW double counting = 34522.28506031 -33852.67457616
entropy T*S EENTRO = -0.06581120
eigenvalues EBANDS = -2598.68694200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49120081 eV
energy without entropy = -445.42538961 energy(sigma->0) = -445.46926374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3396594E-02 (-0.1370655E-02)
number of electron 325.9999837 magnetization
augmentation part 9.2195768 magnetization
Broyden mixing:
rms(total) = 0.45243E-01 rms(broyden)= 0.44928E-01
rms(prec ) = 0.52928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
2.8315 2.4173 0.9888 0.9888 1.0276 1.0276 0.8638 0.8638 0.4675 0.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38563.69562595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56732596
PAW double counting = 34502.03343565 -33832.41424347
entropy T*S EENTRO = -0.07290528
eigenvalues EBANDS = -2597.66277568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49459740 eV
energy without entropy = -445.42169212 energy(sigma->0) = -445.47029564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2526101E-03 (-0.2964314E-03)
number of electron 325.9999837 magnetization
augmentation part 9.2078913 magnetization
Broyden mixing:
rms(total) = 0.20436E-01 rms(broyden)= 0.20383E-01
rms(prec ) = 0.24547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
3.0855 2.4122 1.0055 1.0055 1.1205 1.1205 0.8783 0.7404 0.7404 0.4723
0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38564.42557274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62336740
PAW double counting = 34509.46301923 -33839.85824652
entropy T*S EENTRO = -0.07082879
eigenvalues EBANDS = -2596.97677997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49485001 eV
energy without entropy = -445.42402123 energy(sigma->0) = -445.47124042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1633613E-02 (-0.1309554E-03)
number of electron 325.9999838 magnetization
augmentation part 9.2032889 magnetization
Broyden mixing:
rms(total) = 0.12206E-01 rms(broyden)= 0.12156E-01
rms(prec ) = 0.15116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
2.9342 2.4185 1.2923 1.2923 1.0275 1.0275 0.8365 0.8365 0.7942 0.6641
0.4731 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38564.36255803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63272366
PAW double counting = 34500.90347020 -33831.30021690
entropy T*S EENTRO = -0.07051118
eigenvalues EBANDS = -2597.04958274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49648362 eV
energy without entropy = -445.42597244 energy(sigma->0) = -445.47297990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1377638E-02 (-0.1436462E-03)
number of electron 325.9999838 magnetization
augmentation part 9.1966937 magnetization
Broyden mixing:
rms(total) = 0.17863E-01 rms(broyden)= 0.17656E-01
rms(prec ) = 0.20398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
3.0188 2.4593 1.6048 1.6048 0.9397 0.9397 0.9192 0.9192 0.7554 0.7554
0.3314 0.4690 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38564.01436961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62409595
PAW double counting = 34502.59034731 -33832.98537158
entropy T*S EENTRO = -0.06771308
eigenvalues EBANDS = -2597.39504162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49786126 eV
energy without entropy = -445.43014818 energy(sigma->0) = -445.47529023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2155814E-02 (-0.2896593E-03)
number of electron 325.9999837 magnetization
augmentation part 9.2089084 magnetization
Broyden mixing:
rms(total) = 0.22519E-01 rms(broyden)= 0.22327E-01
rms(prec ) = 0.26094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
2.8230 2.8230 2.6345 1.0435 1.0435 0.9803 0.9803 0.8786 0.8786 0.8334
0.8334 0.3314 0.4689 0.6150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38563.91282975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62317459
PAW double counting = 34497.23931005 -33827.63232700
entropy T*S EENTRO = -0.07118267
eigenvalues EBANDS = -2597.49635367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50001708 eV
energy without entropy = -445.42883441 energy(sigma->0) = -445.47628952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1850264E-02 (-0.2649143E-03)
number of electron 325.9999838 magnetization
augmentation part 9.1958295 magnetization
Broyden mixing:
rms(total) = 0.15688E-01 rms(broyden)= 0.15419E-01
rms(prec ) = 0.17867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
3.0797 3.0797 2.4871 1.1911 1.1911 0.9421 0.9421 0.9526 0.9526 0.7950
0.7950 0.6946 0.3314 0.4640 0.5126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38563.96938162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64486441
PAW double counting = 34511.86959068 -33842.27166671
entropy T*S EENTRO = -0.06774487
eigenvalues EBANDS = -2597.45772060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50186734 eV
energy without entropy = -445.43412247 energy(sigma->0) = -445.47928572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.8572501E-03 (-0.3842000E-04)
number of electron 325.9999838 magnetization
augmentation part 9.1974841 magnetization
Broyden mixing:
rms(total) = 0.84518E-02 rms(broyden)= 0.84507E-02
rms(prec ) = 0.97053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
4.2128 2.9532 2.3685 1.6224 1.2740 0.9303 0.9303 0.9684 0.9684 0.8040
0.8040 0.8812 0.3314 0.7035 0.4676 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38563.76358136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63781311
PAW double counting = 34506.38691253 -33836.78711130
entropy T*S EENTRO = -0.06847370
eigenvalues EBANDS = -2597.65847524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50272459 eV
energy without entropy = -445.43425089 energy(sigma->0) = -445.47990003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5851286E-03 (-0.3077673E-04)
number of electron 325.9999838 magnetization
augmentation part 9.2028450 magnetization
Broyden mixing:
rms(total) = 0.48749E-02 rms(broyden)= 0.47406E-02
rms(prec ) = 0.54405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
5.9208 2.7133 2.3621 2.3621 1.2971 1.0299 1.0299 0.9511 0.9511 0.7501
0.7501 0.8230 0.8230 0.3314 0.6871 0.4678 0.5776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38563.50732075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62603778
PAW double counting = 34498.43917621 -33828.83378115
entropy T*S EENTRO = -0.06967119
eigenvalues EBANDS = -2597.90794199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50330972 eV
energy without entropy = -445.43363853 energy(sigma->0) = -445.48008599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2441401E-03 (-0.8092457E-05)
number of electron 325.9999838 magnetization
augmentation part 9.2039204 magnetization
Broyden mixing:
rms(total) = 0.57934E-02 rms(broyden)= 0.57850E-02
rms(prec ) = 0.66387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
6.1827 2.5446 2.5446 2.2002 1.4229 1.0238 1.0238 0.9417 0.9417 0.7845
0.7845 0.9208 0.7589 0.7589 0.3314 0.4675 0.6362 0.5574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38563.44485458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62584119
PAW double counting = 34497.89205569 -33828.28626435
entropy T*S EENTRO = -0.06972817
eigenvalues EBANDS = -2597.97079502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50355386 eV
energy without entropy = -445.43382569 energy(sigma->0) = -445.48031114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4197079E-04 (-0.3609076E-05)
number of electron 325.9999838 magnetization
augmentation part 9.2022356 magnetization
Broyden mixing:
rms(total) = 0.14177E-02 rms(broyden)= 0.13729E-02
rms(prec ) = 0.15472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
6.8022 2.8126 2.3241 2.3241 1.2240 1.2240 0.9618 0.9618 1.0495 1.0495
0.9165 0.9165 0.3314 0.7660 0.7660 0.8159 0.4676 0.6807 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38563.45810018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62885031
PAW double counting = 34501.15658773 -33831.55181126
entropy T*S EENTRO = -0.06930423
eigenvalues EBANDS = -2597.96000956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50359583 eV
energy without entropy = -445.43429160 energy(sigma->0) = -445.48049442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.8724539E-04 (-0.1218658E-05)
number of electron 325.9999838 magnetization
augmentation part 9.2019354 magnetization
Broyden mixing:
rms(total) = 0.11847E-02 rms(broyden)= 0.11837E-02
rms(prec ) = 0.13770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
7.0581 2.8401 2.2165 2.2165 1.6710 1.6710 0.9642 0.9642 0.9050 0.9050
0.9675 0.9675 0.9098 0.9098 0.7785 0.7785 0.3314 0.4676 0.6642 0.5634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38563.43812724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62952956
PAW double counting = 34503.53605745 -33833.93173174
entropy T*S EENTRO = -0.06933325
eigenvalues EBANDS = -2597.98026923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50368308 eV
energy without entropy = -445.43434983 energy(sigma->0) = -445.48057199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.5014173E-04 (-0.7764721E-06)
number of electron 325.9999838 magnetization
augmentation part 9.2016223 magnetization
Broyden mixing:
rms(total) = 0.93497E-03 rms(broyden)= 0.93399E-03
rms(prec ) = 0.10511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
7.3423 3.0464 2.2675 2.2675 1.8688 1.8688 0.9624 0.9624 0.8959 0.8959
0.9548 0.9548 0.9636 0.9636 0.3314 0.7713 0.7713 0.8349 0.4676 0.6686
0.5646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38563.42564837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63061887
PAW double counting = 34504.94371355 -33835.33982338
entropy T*S EENTRO = -0.06930979
eigenvalues EBANDS = -2597.99347546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50373322 eV
energy without entropy = -445.43442342 energy(sigma->0) = -445.48062995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3675860E-04 (-0.3656595E-06)
number of electron 325.9999838 magnetization
augmentation part 9.2012802 magnetization
Broyden mixing:
rms(total) = 0.38384E-03 rms(broyden)= 0.37514E-03
rms(prec ) = 0.39869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
7.3993 3.3031 2.3666 2.3666 1.9499 1.5859 1.1857 1.1857 1.0519 1.0519
0.3314 0.8856 0.8856 0.9311 0.9311 0.7688 0.7688 0.8231 0.8231 0.4676
0.6646 0.5645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38563.39036690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63011744
PAW double counting = 34505.55193705 -33835.94808943
entropy T*S EENTRO = -0.06923151
eigenvalues EBANDS = -2598.02832799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50376998 eV
energy without entropy = -445.43453847 energy(sigma->0) = -445.48069281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1561569E-04 (-0.2566166E-06)
number of electron 325.9999838 magnetization
augmentation part 9.2011142 magnetization
Broyden mixing:
rms(total) = 0.50950E-03 rms(broyden)= 0.50635E-03
rms(prec ) = 0.56824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
7.4694 3.2518 2.4635 2.4635 1.7675 1.7675 1.2704 1.2704 1.0315 1.0315
0.3314 0.9429 0.9429 0.8296 0.8296 0.7734 0.7734 0.8138 0.8138 0.4676
0.7190 0.6673 0.5644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38563.36184269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62930546
PAW double counting = 34505.16377390 -33835.55972314
entropy T*S EENTRO = -0.06918832
eigenvalues EBANDS = -2598.05630216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50378559 eV
energy without entropy = -445.43459727 energy(sigma->0) = -445.48072282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5412021E-05 (-0.1032764E-06)
number of electron 325.9999838 magnetization
augmentation part 9.2011142 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23873.86831716
-Hartree energ DENC = -38563.34571481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62873410
PAW double counting = 34504.45333052 -33834.84906417
entropy T*S EENTRO = -0.06921198
eigenvalues EBANDS = -2598.07205603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50379100 eV
energy without entropy = -445.43457902 energy(sigma->0) = -445.48072034
--------------------------------------------------------------------------------------------------------
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 -89.8549 2 -89.8671 3 -89.8519 4 -89.8501 5 -89.9774
6 -89.9643 7 -89.7220 8 -90.2035 9 -89.7257 10 -90.1958
11 -90.3126 12 -89.8268 13 -89.8634 14 -89.8529 15 -89.9417
16 -90.0894 17 -90.1010 18 -89.8405 19 -90.1873 20 -89.8859
21 -90.2015 22 -89.8560 23 -89.8768 24 -89.8567 25 -89.8368
26 -89.9663 27 -90.0315 28 -89.7241 29 -90.2043 30 -89.7462
31 -90.2001 32 -89.8274 33 -89.8741 34 -89.8372 35 -89.9077
36 -90.0758 37 -90.2319 38 -89.8554 39 -90.1882 40 -89.8985
41 -90.1993 42 -90.3599 43 -76.2078 44 -76.7729 45 -76.9749
46 -76.9775 47 -76.7282 48 -76.2874 49 -76.9795 50 -76.9830
51 -76.3787 52 -76.7736 53 -76.9711 54 -76.9781 55 -76.7673
56 -76.6809 57 -76.9798 58 -76.9728 59 -39.9680 60 -40.2857
61 -40.3144 62 -39.8462 63 -39.7459 64 -40.3111 65 -40.2865
66 -40.0410 67 -39.9075 68 -40.2936 69 -40.3114 70 -39.8717
71 -40.3137 72 -40.2802 73 -37.1174 74 -68.5433 75 -80.5638
76 -79.8779 77 -80.4585 78 -80.1965 79 -77.6696 80 -79.4454
E-fermi : -0.8899 XC(G=0): -5.5312 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.4329 2.00000
4 -23.8371 2.00000
5 -22.9569 2.00000
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134 -3.3977 2.00000
135 -3.2270 2.00000
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137 -3.1543 2.00000
138 -2.6335 2.00000
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142 -2.3575 2.00000
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144 -2.3082 2.00000
145 -2.3063 2.00000
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149 -2.1918 2.00000
150 -2.1556 2.00000
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157 -1.8150 2.00000
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160 -1.4515 2.00052
161 -1.0925 2.05287
162 -0.9441 1.44100
163 -0.8810 0.92488
164 -0.6217 -0.06738
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166 0.6261 -0.00000
167 0.6319 -0.00000
168 0.6946 -0.00000
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175 1.0668 -0.00000
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177 1.2236 -0.00000
178 1.3595 -0.00000
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180 1.5979 -0.00000
181 1.6971 -0.00000
182 1.7149 -0.00000
183 2.0545 -0.00000
184 2.0690 -0.00000
185 2.1291 -0.00000
186 2.2120 -0.00000
187 2.2438 -0.00000
188 2.2812 -0.00000
189 2.3851 -0.00000
190 2.4198 -0.00000
191 2.4632 -0.00000
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196 2.7886 -0.00000
197 2.8003 -0.00000
198 2.8593 -0.00000
199 2.9853 -0.00000
200 3.0876 -0.00000
201 3.1654 -0.00000
202 3.1798 -0.00000
203 3.1891 -0.00000
204 3.2204 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4827 2.00000
3 -24.4329 2.00000
4 -23.8368 2.00000
5 -22.9559 2.00000
6 -21.7311 2.00000
7 -21.5594 2.00000
8 -21.5564 2.00000
9 -21.5262 2.00000
10 -21.5235 2.00000
11 -21.4199 2.00000
12 -21.3986 2.00000
13 -20.8679 2.00000
14 -20.8654 2.00000
15 -20.8283 2.00000
16 -20.8253 2.00000
17 -20.7295 2.00000
18 -20.6305 2.00000
19 -20.5866 2.00000
20 -20.5628 2.00000
21 -20.3986 2.00000
22 -20.1151 2.00000
23 -15.2937 2.00000
24 -11.8384 2.00000
25 -11.8367 2.00000
26 -11.2076 2.00000
27 -11.1960 2.00000
28 -10.9660 2.00000
29 -10.9521 2.00000
30 -10.8315 2.00000
31 -10.8310 2.00000
32 -10.7027 2.00000
33 -10.6614 2.00000
34 -10.5364 2.00000
35 -10.5041 2.00000
36 -10.3271 2.00000
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38 -10.2840 2.00000
39 -10.2733 2.00000
40 -9.7295 2.00000
41 -9.7169 2.00000
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43 -9.5771 2.00000
44 -9.5530 2.00000
45 -9.4269 2.00000
46 -9.4012 2.00000
47 -9.3955 2.00000
48 -9.3051 2.00000
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50 -8.6848 2.00000
51 -8.6599 2.00000
52 -8.6178 2.00000
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144 -2.8956 2.00000
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146 -2.5462 2.00000
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148 -2.3366 2.00000
149 -2.2328 2.00000
150 -2.2173 2.00000
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152 -2.1518 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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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 30088.84965-35818.23184 29603.18479 91.61544 39.24114 26.13575
Hartree 34483.34774-29436.36526 33516.33350 29.81261 44.93187 29.57579
E(xc) -1327.78072 -1329.26905 -1327.08899 0.30057 -0.11394 -0.20409
Local -68832.42337 60985.24308-67338.56026 -119.21501 -88.45888 -63.65413
n-local 891.34063 906.72856 909.35593 -0.72961 0.46604 3.52318
augment -22.58700 -20.32848 -24.59676 -0.39419 -0.04511 1.09584
Kinetic 4567.03061 4544.95070 4498.97090 -3.57213 4.27283 3.45835
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6657997 -22.7156505 -17.8442331 -2.1823221 0.2939492 -0.0693116
in kB -5.8394781 -17.3038102 -13.5929729 -1.6623996 0.2239179 -0.0527986
external PRESSURE = -12.2454204 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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-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.903E+00 0.463E+01 -.427E-04 -.622E-04 0.230E-04
-.285E+02 -.120E+03 0.233E+02 0.333E+02 0.126E+03 -.236E+02 -.495E+01 -.614E+01 0.215E+00 0.881E-04 0.533E-03 0.930E-04
0.371E+02 -.838E+02 0.298E+02 -.422E+02 0.847E+02 -.341E+02 0.511E+01 -.950E+00 0.434E+01 0.375E-04 0.267E-03 0.103E-03
-.414E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.826E+00 -.469E+01 -.923E-04 -.675E-04 -.934E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.878E+00 0.470E+01 -.789E-04 -.236E-03 0.467E-04
0.331E+02 -.844E+02 -.325E+02 -.379E+02 0.853E+02 0.368E+02 0.483E+01 -.930E+00 -.439E+01 -.466E-04 0.237E-03 0.485E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.856E+00 -.470E+01 -.689E-04 -.232E-03 -.792E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.849E+00 0.465E+01 -.611E-04 -.621E-04 0.312E-04
-.595E+00 -.660E+02 0.851E+01 0.797E+00 0.619E+02 -.904E+01 -.319E+00 0.536E+01 0.942E+00 0.563E-04 -.100E-02 -.563E-04
0.375E+02 -.573E+03 -.745E+02 -.427E+02 0.586E+03 0.755E+02 0.493E+01 -.129E+02 -.821E+00 0.750E-03 0.144E-03 -.451E-03
-.205E+03 -.812E+03 -.683E+02 0.249E+03 0.827E+03 0.606E+02 -.445E+02 -.157E+02 0.772E+01 -.280E-02 0.121E-02 -.213E-02
0.111E+03 -.830E+03 0.347E+03 -.125E+03 0.846E+03 -.387E+03 0.135E+02 -.167E+02 0.407E+02 0.215E-02 0.693E-03 0.332E-02
0.486E+02 -.802E+03 -.328E+03 -.619E+02 0.818E+03 0.371E+03 0.135E+02 -.163E+02 -.429E+02 -.136E-02 0.118E-02 -.420E-02
0.186E+03 -.756E+03 -.235E+02 -.213E+03 0.766E+03 0.332E+02 0.270E+02 -.980E+01 -.970E+01 0.283E-02 0.230E-02 0.113E-02
0.197E+02 -.827E+03 -.368E+02 -.221E+02 0.868E+03 0.436E+02 0.256E+01 -.424E+02 -.713E+01 0.124E-03 -.382E-02 -.396E-03
-.231E+03 -.748E+03 0.250E+03 0.256E+03 0.757E+03 -.260E+03 -.259E+02 -.980E+01 0.997E+01 -.172E-02 0.186E-02 0.579E-02
-----------------------------------------------------------------------------------------------
-.913E+02 0.632E+02 0.428E+02 -.568E-13 0.284E-11 0.568E-13 0.913E+02 -.632E+02 -.428E+02 -.674E-04 0.307E-01 0.227E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50867 7.79712 0.67785 0.002386 0.001946 -0.011751
6.51341 9.75860 4.81583 0.000397 -0.004632 -0.002597
0.76076 7.78993 2.08537 0.002568 -0.000691 0.016081
0.76210 9.71467 3.44160 -0.003823 -0.002620 -0.001109
6.58964 13.74577 4.75077 -0.044295 -0.046776 0.057027
0.78832 13.61727 3.31008 0.024992 -0.007228 -0.026024
6.49157 11.62766 0.72137 0.006183 -0.020098 -0.011184
6.48075 5.82355 4.79215 0.000434 -0.006716 0.012263
0.76088 11.61573 2.08145 -0.002599 0.013662 0.026164
0.73139 5.80385 3.39981 0.002512 -0.001765 -0.011982
2.63650 16.71018 5.62882 0.578565 -0.249930 -0.075474
6.51308 7.80538 6.12362 0.000548 -0.004951 -0.010256
6.50849 9.74044 10.17645 0.009564 0.000069 0.004334
0.76309 7.83651 7.52715 0.002341 -0.005277 0.012937
0.77038 9.82573 8.81088 -0.011239 -0.016408 0.006582
6.52743 13.61142 10.29919 0.002167 -0.028378 0.036598
0.78929 13.72499 8.91110 0.003483 0.279983 -0.138734
6.52263 11.76135 6.07274 -0.007679 0.007168 -0.032407
6.48067 5.80425 10.21439 0.001085 0.001604 0.010847
0.77291 11.80302 7.48140 0.003589 0.033947 0.035198
0.73461 5.83394 8.83195 0.002798 -0.000260 -0.014705
2.67744 7.79783 0.67942 0.000703 -0.001534 -0.011322
2.68237 9.74293 4.80557 -0.001806 0.024182 0.002305
4.59351 7.80309 2.08505 0.003190 -0.001237 0.019121
4.60158 9.72921 3.44472 0.005432 -0.024043 0.014511
2.68456 13.67851 4.70735 0.117196 0.307194 0.147973
4.65086 13.71884 3.38719 -0.021675 -0.066980 -0.084337
2.71083 11.62253 0.74465 -0.002636 0.005198 -0.018215
2.64632 5.81444 4.79057 0.001814 -0.000827 0.011901
4.61204 11.68142 2.16190 0.026019 -0.058243 -0.049193
4.56419 5.81549 3.40246 0.000216 0.001701 -0.013581
2.67352 7.79538 6.12144 0.003581 0.003779 -0.018296
2.69146 9.74386 10.18313 -0.008157 0.005789 0.010817
4.59257 7.81609 7.51475 -0.000238 0.001899 0.019898
4.59911 9.79440 8.80056 0.002698 -0.003110 -0.002532
2.70774 13.60262 10.32533 -0.008413 -0.018513 0.027327
4.60352 13.70374 8.88945 -0.010339 -0.166463 0.050577
2.69289 11.73102 6.08117 -0.008491 0.111285 -0.039447
2.65033 5.80487 10.21610 0.000450 -0.001478 0.009821
4.60819 11.77430 7.48647 0.005616 -0.005184 0.035557
4.56473 5.82340 8.82912 0.003061 -0.003577 -0.013319
4.57915 16.74842 8.06379 -0.180182 0.196710 -0.028027
2.58695 14.99780 5.68079 0.405256 0.705023 -0.332524
0.86638 14.93040 2.26656 -0.028938 0.012058 -0.045849
2.56423 4.50903 5.85667 0.003642 0.008893 -0.002318
0.64634 4.49321 2.34032 0.001869 0.002710 0.000887
2.78423 14.92854 0.50413 -0.005218 -0.001587 0.028365
0.85449 15.27145 8.43923 0.005672 0.113159 -0.028403
2.56422 4.50019 0.44492 0.002120 0.001205 0.000355
0.64978 4.55297 7.73752 0.001716 0.003483 -0.000651
6.65748 14.98702 5.82486 0.079018 0.023082 0.009553
4.72408 14.97199 2.27271 -0.052313 0.026061 0.022767
6.39395 4.52122 5.86153 0.003600 0.001459 -0.003455
4.48134 4.50713 2.33983 0.002997 0.004411 0.002994
6.60601 14.94428 0.47134 -0.065331 0.007217 0.060195
4.55859 15.10042 8.04949 0.104710 0.173183 0.010054
6.39600 4.49976 0.44337 0.001940 0.002491 -0.000886
4.47925 4.53636 7.74185 0.002831 0.000912 0.001188
0.09973 15.04868 1.61882 0.019161 -0.007069 0.021629
7.15393 4.43883 6.51410 -0.000045 -0.000274 -0.001199
1.40502 4.40395 1.68868 -0.000118 -0.001742 0.000899
2.01602 15.04446 1.15812 0.032587 -0.006843 -0.030498
0.72242 15.87798 7.66225 0.165924 -0.342812 0.122188
7.15451 4.40867 1.09523 0.000234 -0.002943 -0.001634
1.41238 4.45681 7.08952 -0.001082 -0.001626 0.001752
7.29291 15.73946 5.77260 -0.095381 -0.016440 -0.099727
3.94609 15.07631 1.63180 0.030831 -0.019845 0.074192
3.32289 4.42476 6.51011 0.001066 0.000227 -0.002870
5.23980 4.41581 1.68806 -0.000019 -0.000658 0.000695
5.84888 15.04781 1.14211 0.035626 0.016164 -0.036286
3.32309 4.41178 1.09658 -0.000931 -0.000904 0.000089
5.24054 4.44791 7.09120 -0.000692 -0.003718 0.001772
3.39364 18.99485 7.01143 -0.117674 1.285722 0.414830
3.44116 17.41444 6.99192 -0.239899 0.119228 0.103309
6.08522 17.21889 7.81180 -0.244876 -0.073779 0.019326
2.12545 17.24418 4.19600 -0.226391 -0.074895 0.063073
4.15687 17.23551 9.52484 0.155715 -0.116582 0.104752
1.05342 16.82399 6.30443 0.090554 0.040563 -0.056690
3.33504 20.00306 7.17627 0.082439 -1.200952 -0.284326
4.32430 17.12284 5.07960 -0.652618 -0.923783 -0.090891
-----------------------------------------------------------------------------------
total drift: 0.066071 -0.011048 0.063737
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5037910037 eV
energy without entropy= -445.4345790226 energy(sigma->0) = -445.48072034
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.704 0.922 0.170 1.796
6 0.711 0.928 0.153 1.792
7 0.726 0.939 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.594 0.871 0.435 1.900
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.716 0.912 0.153 1.782
17 0.706 0.906 0.183 1.795
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.914 0.055 1.695
21 0.706 0.914 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.705 0.919 0.172 1.796
27 0.712 0.912 0.151 1.775
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.930 0.058 1.716
31 0.706 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.913 0.154 1.782
37 0.707 0.909 0.173 1.788
38 0.726 0.920 0.056 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.627 0.951 0.483 2.060
43 1.241 2.941 0.005 4.187
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.235 2.963 0.007 4.205
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.246 2.937 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.238 2.970 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 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 0.136 0.006 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.135 0.006 0.000 0.141
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 0.122 0.006 0.000 0.128
74 1.018 2.054 0.007 3.079
75 1.475 3.747 0.006 5.227
76 1.474 3.750 0.006 5.229
77 1.475 3.747 0.006 5.227
78 1.470 3.746 0.003 5.220
79 1.472 3.725 0.005 5.202
80 1.485 3.673 0.003 5.161
--------------------------------------------------
tot 61.79 110.26 5.00 177.04
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 801.953
User time (sec): 800.213
System time (sec): 1.740
Elapsed time (sec): 802.094
Maximum memory used (kb): 1601468.
Average memory used (kb): N/A
Minor page faults: 174485
Major page faults: 0
Voluntary context switches: 8672