./iterations/neb0_image09_iter48_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 18:57:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.62 80 1.70 43 1.71 74 1.73 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.37
27 0.608 0.542 0.311- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.199- 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 0.694- 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 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.37 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.589 0.663 0.745- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.337 0.592 0.524- 26 1.62 11 1.71
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.604 0.781- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.540- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.744- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.110 0.626 0.703- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.951 0.622 0.532- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.438 0.753 0.653- 79 0.99
74 0.443 0.689 0.646- 42 1.68 11 1.73
75 0.785 0.681 0.720- 42 1.59
76 0.266 0.683 0.392- 11 1.62
77 0.546 0.679 0.884- 42 1.60
78 0.141 0.662 0.586- 11 1.77
79 0.437 0.792 0.660- 73 0.99
80 0.553 0.659 0.453- 11 1.70
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)
0.849600360 0.307946000 0.062577620
0.850227460 0.385266340 0.444353440
0.099532910 0.307642500 0.192561660
0.099716680 0.383590890 0.317824400
0.860169380 0.542757610 0.439624220
0.104242040 0.537924230 0.305183670
0.848297340 0.458952550 0.066326670
0.845899240 0.229980810 0.442243240
0.099627380 0.458717560 0.192708990
0.095643930 0.229199780 0.313640520
0.350855740 0.659333760 0.517777210
0.850107140 0.308204820 0.565179610
0.849611280 0.384579380 0.938818310
0.099902170 0.309586560 0.694627560
0.100678860 0.388275590 0.812961970
0.852297240 0.537611890 0.951079450
0.103447200 0.543394620 0.820641860
0.851200710 0.464302200 0.560457800
0.845965790 0.229286020 0.942571650
0.101303760 0.466804890 0.690479120
0.096170520 0.230476270 0.814957330
0.349556240 0.307979830 0.062670010
0.350028870 0.385328640 0.443876080
0.599607010 0.308126090 0.192479270
0.600530940 0.384019020 0.318286830
0.352888140 0.541106240 0.434608730
0.607887150 0.541626680 0.311128570
0.353584860 0.458846110 0.068775370
0.345533340 0.229727900 0.442081330
0.602631400 0.460813550 0.198676220
0.595810580 0.229702280 0.313873740
0.349119510 0.308083100 0.564655480
0.350967430 0.384813340 0.939704430
0.599387020 0.308723930 0.693567280
0.600053890 0.386818280 0.812319500
0.353781520 0.537108050 0.953433530
0.600867670 0.541706530 0.818789730
0.351494500 0.464348550 0.560263730
0.346224440 0.229278970 0.942707350
0.601234700 0.465044880 0.690863610
0.595994690 0.229987490 0.814605430
0.588549430 0.662857890 0.745126380
0.337110220 0.591999770 0.524050090
0.112986690 0.589480140 0.208397230
0.334885310 0.178171180 0.540358760
0.084589340 0.177464670 0.215916600
0.364034650 0.589361920 0.046835780
0.109635710 0.604384970 0.780615660
0.334861880 0.177784370 0.041065710
0.084966220 0.179960490 0.713862810
0.875007120 0.590902770 0.539534780
0.616786420 0.591387280 0.209943480
0.834623560 0.178529850 0.540759120
0.585020960 0.178067200 0.215855510
0.861357430 0.590061820 0.044159790
0.595073050 0.597223650 0.744175450
0.834875380 0.177782120 0.040896950
0.584793680 0.179191960 0.714299190
0.012652680 0.594330940 0.149008640
0.933764240 0.175304150 0.600998030
0.183581570 0.173896530 0.155798050
0.263624910 0.594166120 0.106785940
0.110430600 0.625955940 0.702842120
0.933881540 0.174085000 0.100979580
0.184527990 0.176051420 0.654157430
0.950562420 0.622290120 0.531708620
0.514854070 0.595609630 0.151699600
0.433924180 0.174726280 0.600567340
0.684006490 0.174430900 0.155743520
0.762480480 0.594651960 0.105674990
0.433848540 0.174249820 0.101212160
0.684115370 0.175605000 0.654285620
0.438302210 0.752724420 0.652795090
0.443375320 0.689074240 0.645829540
0.784782010 0.680668640 0.719524210
0.265990750 0.682789060 0.392211470
0.545751630 0.679281270 0.884295360
0.141086570 0.662001160 0.585739940
0.436625430 0.791535020 0.659787680
0.553035620 0.659370900 0.452790650
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)
0.84960036 0.30794600 0.06257762
0.85022746 0.38526634 0.44435344
0.09953291 0.30764250 0.19256166
0.09971668 0.38359089 0.31782440
0.86016938 0.54275761 0.43962422
0.10424204 0.53792423 0.30518367
0.84829734 0.45895255 0.06632667
0.84589924 0.22998081 0.44224324
0.09962738 0.45871756 0.19270899
0.09564393 0.22919978 0.31364052
0.35085574 0.65933376 0.51777721
0.85010714 0.30820482 0.56517961
0.84961128 0.38457938 0.93881831
0.09990217 0.30958656 0.69462756
0.10067886 0.38827559 0.81296197
0.85229724 0.53761189 0.95107945
0.10344720 0.54339462 0.82064186
0.85120071 0.46430220 0.56045780
0.84596579 0.22928602 0.94257165
0.10130376 0.46680489 0.69047912
0.09617052 0.23047627 0.81495733
0.34955624 0.30797983 0.06267001
0.35002887 0.38532864 0.44387608
0.59960701 0.30812609 0.19247927
0.60053094 0.38401902 0.31828683
0.35288814 0.54110624 0.43460873
0.60788715 0.54162668 0.31112857
0.35358486 0.45884611 0.06877537
0.34553334 0.22972790 0.44208133
0.60263140 0.46081355 0.19867622
0.59581058 0.22970228 0.31387374
0.34911951 0.30808310 0.56465548
0.35096743 0.38481334 0.93970443
0.59938702 0.30872393 0.69356728
0.60005389 0.38681828 0.81231950
0.35378152 0.53710805 0.95343353
0.60086767 0.54170653 0.81878973
0.35149450 0.46434855 0.56026373
0.34622444 0.22927897 0.94270735
0.60123470 0.46504488 0.69086361
0.59599469 0.22998749 0.81460543
0.58854943 0.66285789 0.74512638
0.33711022 0.59199977 0.52405009
0.11298669 0.58948014 0.20839723
0.33488531 0.17817118 0.54035876
0.08458934 0.17746467 0.21591660
0.36403465 0.58936192 0.04683578
0.10963571 0.60438497 0.78061566
0.33486188 0.17778437 0.04106571
0.08496622 0.17996049 0.71386281
0.87500712 0.59090277 0.53953478
0.61678642 0.59138728 0.20994348
0.83462356 0.17852985 0.54075912
0.58502096 0.17806720 0.21585551
0.86135743 0.59006182 0.04415979
0.59507305 0.59722365 0.74417545
0.83487538 0.17778212 0.04089695
0.58479368 0.17919196 0.71429919
0.01265268 0.59433094 0.14900864
0.93376424 0.17530415 0.60099803
0.18358157 0.17389653 0.15579805
0.26362491 0.59416612 0.10678594
0.11043060 0.62595594 0.70284212
0.93388154 0.17408500 0.10097958
0.18452799 0.17605142 0.65415743
0.95056242 0.62229012 0.53170862
0.51485407 0.59560963 0.15169960
0.43392418 0.17472628 0.60056734
0.68400649 0.17443090 0.15574352
0.76248048 0.59465196 0.10567499
0.43384854 0.17424982 0.10121216
0.68411537 0.17560500 0.65428562
0.43830221 0.75272442 0.65279509
0.44337532 0.68907424 0.64582954
0.78478201 0.68066864 0.71952421
0.26599075 0.68278906 0.39221147
0.54575163 0.67928127 0.88429536
0.14108657 0.66200116 0.58573994
0.43662543 0.79153502 0.65978768
0.55303562 0.65937090 0.45279065
position of ions in cartesian coordinates (Angst):
6.51057252 7.79910199 0.67816994
6.51537805 9.75733238 4.81557376
0.76273064 7.79141548 2.08684078
0.76413889 9.71489960 3.44434566
6.59156398 13.74598778 4.76432197
0.79881718 13.62357663 3.30735478
6.50058735 11.62352407 0.71879937
6.48221047 5.82453999 4.79270498
0.76345458 11.61757267 2.08843743
0.73292900 5.80475947 3.39900386
2.68864262 16.69841867 5.61128625
6.51445602 7.80565691 6.12499838
6.51065620 9.73993429 10.17421812
0.76556032 7.84065114 7.52785947
0.77151217 9.83354525 8.81028024
6.53123898 13.61566625 10.30709528
0.79272624 13.76212083 8.89350920
6.52283616 11.75901038 6.07382690
6.48272045 5.80694360 10.21489404
0.77630084 11.82239401 7.48290175
0.73696431 5.83708811 8.83190447
2.67868442 7.79995877 0.67917119
2.68230623 9.75891020 4.81040049
4.59484848 7.80366298 2.08594789
4.60192865 9.72574250 3.44935713
2.70421711 13.70416486 4.70996781
4.65830002 13.71734562 3.37178121
2.70955614 11.62082835 0.74533657
2.64785654 5.81813474 4.79095031
4.61802468 11.67065613 2.15310585
4.56575606 5.81748588 3.40153133
2.67533772 7.80257421 6.11931825
2.68949851 9.74585961 10.18382123
4.59316267 7.81880400 7.51636894
4.59827296 9.79663712 8.80331762
2.71106317 13.60290590 10.33260706
4.60450904 13.71936792 8.87343719
2.69353750 11.76018425 6.07172371
2.65315251 5.80676505 10.21636466
4.60732163 11.77781964 7.48706857
4.56716691 5.82470917 8.82809084
4.51011314 16.78767149 8.07512831
2.58330933 14.99310457 5.67926708
0.86582830 14.92929192 2.25845496
2.56625962 4.51239894 5.85600838
0.64821657 4.49450573 2.33994433
2.78963393 14.92629786 0.50757153
0.84014941 15.30677463 8.45973487
2.56608007 4.50260251 0.44503978
0.65110464 4.55771536 7.73631688
6.70526706 14.96532173 5.84707869
4.72649602 14.97759253 2.27521208
6.39580380 4.52148269 5.86034718
4.48307412 4.50976552 2.33928228
6.60066812 14.94402367 0.47857113
4.56010429 15.12540560 8.06482284
6.39773352 4.50254553 0.44321088
4.48133245 4.53825142 7.74104604
0.09695875 15.05214425 1.61484537
7.15552875 4.43978796 6.51317191
1.40680393 4.40413830 1.68842398
2.02018405 15.04796999 1.15726700
0.84624073 15.85308533 7.61688279
7.15642763 4.40891153 1.09434196
1.41405644 4.45871347 7.08927415
7.28425488 15.76024404 5.76226456
3.94537822 15.08452861 1.64400801
3.32520438 4.42515271 6.50850441
5.24161013 4.41767186 1.68783302
5.84296417 15.06027447 1.14522734
3.32462475 4.41308579 1.09686249
5.24244449 4.44740735 7.09066338
3.35875367 19.06364921 7.07451012
3.39762941 17.45163202 6.99902264
6.01386302 17.23875011 7.79767094
2.03831372 17.29245229 4.25049768
4.18214932 17.20361330 9.58333873
1.08116049 16.76597378 6.34781602
3.34590433 20.04657422 7.15029063
4.23796726 16.69935929 4.90701000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2355
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096993E+04 (-0.1161145E+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 = 24121.00995710
-Hartree energ DENC = -38295.22770985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26042644
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00277274
eigenvalues EBANDS = -539.13979686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.99300245 eV
energy without entropy = 2096.99022972 energy(sigma->0) = 2096.99207821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239912E+04 (-0.2149932E+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 = 24121.00995710
-Hartree energ DENC = -38295.22770985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26042644
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01487504
eigenvalues EBANDS = -2779.06437585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91947423 eV
energy without entropy = -142.93434927 energy(sigma->0) = -142.92443258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3233153E+03 (-0.3199219E+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 = 24121.00995710
-Hartree energ DENC = -38295.22770985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26042644
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01522577
eigenvalues EBANDS = -3102.34960848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.23480768 eV
energy without entropy = -466.21958191 energy(sigma->0) = -466.22973242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1297194E+02 (-0.1292143E+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 = 24121.00995710
-Hartree energ DENC = -38295.22770985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26042644
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01581624
eigenvalues EBANDS = -3115.32096143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.20675109 eV
energy without entropy = -479.19093485 energy(sigma->0) = -479.20147901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4667452E+00 (-0.4664761E+00)
number of electron 325.9999790 magnetization
augmentation part 12.2048970 magnetization
Broyden mixing:
rms(total) = 0.42727E+01 rms(broyden)= 0.42694E+01
rms(prec ) = 0.44559E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38295.22770985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.26042644
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01585321
eigenvalues EBANDS = -3115.78766968
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.67349632 eV
energy without entropy = -479.65764310 energy(sigma->0) = -479.66821191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3252073E+02 (-0.1425368E+02)
number of electron 325.9999824 magnetization
augmentation part 9.4477148 magnetization
Broyden mixing:
rms(total) = 0.27135E+01 rms(broyden)= 0.27116E+01
rms(prec ) = 0.27744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38700.44676733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.49224451
PAW double counting = 19906.33496531 -19237.35386672
entropy T*S EENTRO = 0.01022317
eigenvalues EBANDS = -2698.08140129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15277106 eV
energy without entropy = -447.16299423 energy(sigma->0) = -447.15617878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1921598E+01 (-0.7498766E+01)
number of electron 325.9999830 magnetization
augmentation part 9.1059594 magnetization
Broyden mixing:
rms(total) = 0.13658E+01 rms(broyden)= 0.13640E+01
rms(prec ) = 0.14329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
1.1970 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38755.60070835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50839070
PAW double counting = 26899.47114592 -26230.52431595
entropy T*S EENTRO = -0.01448423
eigenvalues EBANDS = -2648.80622819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.07436880 eV
energy without entropy = -449.05988458 energy(sigma->0) = -449.06954073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.2819061E+01 (-0.8139932E+00)
number of electron 325.9999828 magnetization
augmentation part 9.0856411 magnetization
Broyden mixing:
rms(total) = 0.85726E+00 rms(broyden)= 0.85554E+00
rms(prec ) = 0.90964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
1.4620 1.1581 0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38763.45502951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.06276028
PAW double counting = 30837.53563755 -30168.17392350
entropy T*S EENTRO = -0.02389330
eigenvalues EBANDS = -2641.09269064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25530781 eV
energy without entropy = -446.23141452 energy(sigma->0) = -446.24734338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5568810E+00 (-0.1461863E+01)
number of electron 325.9999826 magnetization
augmentation part 9.4117035 magnetization
Broyden mixing:
rms(total) = 0.48233E+00 rms(broyden)= 0.47944E+00
rms(prec ) = 0.55957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.1861 0.9661 0.9661 0.4557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38782.78483988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75667389
PAW double counting = 33184.29919627 -32514.81347317
entropy T*S EENTRO = -0.00682894
eigenvalues EBANDS = -2624.15474833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.81218885 eV
energy without entropy = -446.80535991 energy(sigma->0) = -446.80991253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.8035856E+00 (-0.6047351E-01)
number of electron 325.9999826 magnetization
augmentation part 9.1987073 magnetization
Broyden mixing:
rms(total) = 0.33491E+00 rms(broyden)= 0.33255E+00
rms(prec ) = 0.36945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
2.2632 1.0813 1.0813 0.8390 0.4064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38809.18788556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51767876
PAW double counting = 34961.52527120 -34292.29546374
entropy T*S EENTRO = -0.04970887
eigenvalues EBANDS = -2599.41032636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00860325 eV
energy without entropy = -445.95889438 energy(sigma->0) = -445.99203363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1168148E+00 (-0.2489392E+00)
number of electron 325.9999828 magnetization
augmentation part 9.3246201 magnetization
Broyden mixing:
rms(total) = 0.41212E+00 rms(broyden)= 0.40962E+00
rms(prec ) = 0.48090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.3115 1.4837 0.9495 0.9495 0.5515 0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38814.52033744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95463546
PAW double counting = 35022.29246350 -34353.00813756
entropy T*S EENTRO = 0.01399449
eigenvalues EBANDS = -2594.74986776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12541802 eV
energy without entropy = -446.13941251 energy(sigma->0) = -446.13008285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1110205E+00 (-0.2086169E+00)
number of electron 325.9999827 magnetization
augmentation part 9.1316434 magnetization
Broyden mixing:
rms(total) = 0.30997E+00 rms(broyden)= 0.30665E+00
rms(prec ) = 0.34943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.3416 2.3416 0.9698 0.9698 0.9543 0.5152 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38813.01348403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15082827
PAW double counting = 35022.75470517 -34353.43041687
entropy T*S EENTRO = -0.04920334
eigenvalues EBANDS = -2596.31865804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01439753 eV
energy without entropy = -445.96519419 energy(sigma->0) = -445.99799642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.3707895E-01 (-0.1627672E+00)
number of electron 325.9999827 magnetization
augmentation part 9.3236978 magnetization
Broyden mixing:
rms(total) = 0.35373E+00 rms(broyden)= 0.35151E+00
rms(prec ) = 0.40926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
2.4017 2.4017 0.9625 0.9625 0.9218 0.6781 0.4746 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38810.55630457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88777259
PAW double counting = 34704.00864156 -34034.52572250
entropy T*S EENTRO = -0.01751704
eigenvalues EBANDS = -2598.74017782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05147648 eV
energy without entropy = -446.03395944 energy(sigma->0) = -446.04563747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.8964074E-01 (-0.3525678E-01)
number of electron 325.9999827 magnetization
augmentation part 9.2356039 magnetization
Broyden mixing:
rms(total) = 0.32371E-01 rms(broyden)= 0.25720E-01
rms(prec ) = 0.30550E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
2.4565 2.4565 1.1370 0.9603 0.9603 0.7167 0.7167 0.4772 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38809.62733005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98575824
PAW double counting = 34699.49312013 -34030.00842473
entropy T*S EENTRO = -0.07597123
eigenvalues EBANDS = -2599.62081942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96183574 eV
energy without entropy = -445.88586452 energy(sigma->0) = -445.93651200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9582561E-02 (-0.2009775E-02)
number of electron 325.9999827 magnetization
augmentation part 9.2236680 magnetization
Broyden mixing:
rms(total) = 0.50321E-01 rms(broyden)= 0.49822E-01
rms(prec ) = 0.56969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1224
2.5802 2.5802 1.2121 0.8860 0.8860 0.8317 0.8317 0.6437 0.4791 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38809.93707933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03526168
PAW double counting = 34699.07528165 -34029.58709663
entropy T*S EENTRO = -0.07863963
eigenvalues EBANDS = -2599.37097736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97141831 eV
energy without entropy = -445.89277868 energy(sigma->0) = -445.94520510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5519943E-03 (-0.7012490E-03)
number of electron 325.9999827 magnetization
augmentation part 9.2392537 magnetization
Broyden mixing:
rms(total) = 0.20311E-01 rms(broyden)= 0.20013E-01
rms(prec ) = 0.25052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
2.9080 2.3273 1.6763 0.9811 0.9811 0.8801 0.7070 0.7070 0.5898 0.4729
0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38809.93766991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05375252
PAW double counting = 34658.65477457 -33989.15528062
entropy T*S EENTRO = -0.07776760
eigenvalues EBANDS = -2599.40161057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97197030 eV
energy without entropy = -445.89420270 energy(sigma->0) = -445.94604777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1931962E-02 (-0.2722054E-03)
number of electron 325.9999827 magnetization
augmentation part 9.2278604 magnetization
Broyden mixing:
rms(total) = 0.17127E-01 rms(broyden)= 0.17000E-01
rms(prec ) = 0.20360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
3.0249 2.2633 2.2633 0.8662 0.8662 0.9397 0.9397 0.7542 0.7542 0.5644
0.4818 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38810.03741403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09745689
PAW double counting = 34654.20756646 -33984.71503645
entropy T*S EENTRO = -0.07865604
eigenvalues EBANDS = -2599.33965040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97390226 eV
energy without entropy = -445.89524622 energy(sigma->0) = -445.94768358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2987391E-02 (-0.4228687E-03)
number of electron 325.9999827 magnetization
augmentation part 9.2397749 magnetization
Broyden mixing:
rms(total) = 0.34240E-01 rms(broyden)= 0.34073E-01
rms(prec ) = 0.40061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
3.3704 2.3154 2.1486 1.2533 0.9557 0.9557 0.9116 0.9116 0.7248 0.7248
0.6037 0.4826 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38809.91100123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09737798
PAW double counting = 34646.46675206 -33976.98015769
entropy T*S EENTRO = -0.07786058
eigenvalues EBANDS = -2599.46383150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97688965 eV
energy without entropy = -445.89902907 energy(sigma->0) = -445.95093613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2102028E-02 (-0.6072872E-03)
number of electron 325.9999827 magnetization
augmentation part 9.2234570 magnetization
Broyden mixing:
rms(total) = 0.33337E-01 rms(broyden)= 0.33032E-01
rms(prec ) = 0.38100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
3.2142 2.5328 2.5328 1.7102 0.9176 0.9176 0.9881 0.9881 0.7759 0.7759
0.2933 0.4905 0.6027 0.5776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38809.18829601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08674116
PAW double counting = 34636.30089228 -33966.81048231
entropy T*S EENTRO = -0.07813588
eigenvalues EBANDS = -2600.18154222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97899168 eV
energy without entropy = -445.90085581 energy(sigma->0) = -445.95294639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1336825E-02 (-0.8749188E-04)
number of electron 325.9999827 magnetization
augmentation part 9.2307185 magnetization
Broyden mixing:
rms(total) = 0.11759E-01 rms(broyden)= 0.11730E-01
rms(prec ) = 0.13382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
3.8532 2.7679 2.2989 1.9644 0.9888 0.9888 1.0243 1.0243 0.7898 0.7898
0.7008 0.7008 0.2933 0.5499 0.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38808.92126081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07705421
PAW double counting = 34640.73437925 -33971.24226101
entropy T*S EENTRO = -0.07801265
eigenvalues EBANDS = -2600.44205880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98032851 eV
energy without entropy = -445.90231586 energy(sigma->0) = -445.95432429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1015081E-02 (-0.5277154E-04)
number of electron 325.9999827 magnetization
augmentation part 9.2331739 magnetization
Broyden mixing:
rms(total) = 0.27062E-02 rms(broyden)= 0.25481E-02
rms(prec ) = 0.28976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
4.8924 2.7196 2.4009 1.7884 1.1044 1.1044 1.0398 1.0398 0.8222 0.8222
0.2933 0.7665 0.7665 0.6756 0.4886 0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38808.91049432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08465140
PAW double counting = 34641.07660664 -33971.58527109
entropy T*S EENTRO = -0.07820536
eigenvalues EBANDS = -2600.46046217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98134359 eV
energy without entropy = -445.90313823 energy(sigma->0) = -445.95527514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5319493E-03 (-0.2083212E-04)
number of electron 325.9999827 magnetization
augmentation part 9.2335434 magnetization
Broyden mixing:
rms(total) = 0.75742E-02 rms(broyden)= 0.75417E-02
rms(prec ) = 0.85871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
5.1992 2.9403 2.3791 1.6871 0.9402 0.9402 1.1306 1.1306 0.8811 0.8811
0.8536 0.8536 0.2933 0.7185 0.7185 0.5452 0.4887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38808.90763422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08808202
PAW double counting = 34643.73420669 -33974.24429466
entropy T*S EENTRO = -0.07830694
eigenvalues EBANDS = -2600.46575973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98187554 eV
energy without entropy = -445.90356860 energy(sigma->0) = -445.95577322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1969103E-03 (-0.3728263E-05)
number of electron 325.9999827 magnetization
augmentation part 9.2335126 magnetization
Broyden mixing:
rms(total) = 0.50859E-02 rms(broyden)= 0.50857E-02
rms(prec ) = 0.57920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
5.8514 2.7674 2.2719 1.8047 1.8047 1.0508 1.0508 0.9410 0.9410 0.8310
0.8310 0.2933 0.8531 0.8531 0.6987 0.6987 0.4888 0.5421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38808.81817745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08427422
PAW double counting = 34644.47552060 -33974.98496138
entropy T*S EENTRO = -0.07834949
eigenvalues EBANDS = -2600.55221026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98207245 eV
energy without entropy = -445.90372296 energy(sigma->0) = -445.95595595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1410157E-03 (-0.5792558E-05)
number of electron 325.9999827 magnetization
augmentation part 9.2326967 magnetization
Broyden mixing:
rms(total) = 0.79605E-03 rms(broyden)= 0.72048E-03
rms(prec ) = 0.86715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
6.2645 2.8922 2.3112 2.3112 1.5576 1.0433 1.0433 0.9555 0.9555 1.0813
0.8282 0.8282 0.9677 0.2933 0.7385 0.7385 0.6901 0.4887 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38808.76524018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08328291
PAW double counting = 34643.29681612 -33973.80622708
entropy T*S EENTRO = -0.07837648
eigenvalues EBANDS = -2600.60430006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98221346 eV
energy without entropy = -445.90383698 energy(sigma->0) = -445.95608797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1465831E-03 (-0.1138232E-05)
number of electron 325.9999827 magnetization
augmentation part 9.2328162 magnetization
Broyden mixing:
rms(total) = 0.11107E-02 rms(broyden)= 0.11106E-02
rms(prec ) = 0.12864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
7.0655 3.0855 2.5522 2.5522 1.0766 1.0766 1.3435 1.3435 0.9796 0.9796
0.8331 0.8331 0.2933 0.9439 0.7930 0.7930 0.7035 0.7035 0.4887 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38808.76835086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08429719
PAW double counting = 34644.78636305 -33975.29627977
entropy T*S EENTRO = -0.07833646
eigenvalues EBANDS = -2600.60188450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98236005 eV
energy without entropy = -445.90402358 energy(sigma->0) = -445.95624789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1000450E-03 (-0.9939456E-06)
number of electron 325.9999827 magnetization
augmentation part 9.2322551 magnetization
Broyden mixing:
rms(total) = 0.67534E-03 rms(broyden)= 0.66267E-03
rms(prec ) = 0.78406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
7.2177 3.3256 2.4650 2.4650 1.5711 1.2522 1.2522 1.0066 1.0066 0.9664
0.9664 0.2933 0.8440 0.8440 0.7921 0.7921 0.8538 0.7071 0.7071 0.4887
0.5441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38808.74904036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08472084
PAW double counting = 34645.50758942 -33976.01759270
entropy T*S EENTRO = -0.07833058
eigenvalues EBANDS = -2600.62163803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98246009 eV
energy without entropy = -445.90412951 energy(sigma->0) = -445.95634990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2471995E-04 (-0.2481463E-06)
number of electron 325.9999827 magnetization
augmentation part 9.2326142 magnetization
Broyden mixing:
rms(total) = 0.72303E-03 rms(broyden)= 0.71879E-03
rms(prec ) = 0.83343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
7.3359 3.4565 2.5554 2.5117 1.8111 1.8111 1.0757 1.0757 1.0987 1.0987
0.9971 0.9971 0.8345 0.8345 0.2933 0.8035 0.8035 0.7895 0.7130 0.7130
0.4887 0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38808.74099575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08417194
PAW double counting = 34645.31245777 -33975.82246000
entropy T*S EENTRO = -0.07832198
eigenvalues EBANDS = -2600.62916809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98248481 eV
energy without entropy = -445.90416283 energy(sigma->0) = -445.95637748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3135499E-04 (-0.4572411E-06)
number of electron 325.9999827 magnetization
augmentation part 9.2324873 magnetization
Broyden mixing:
rms(total) = 0.47817E-03 rms(broyden)= 0.47463E-03
rms(prec ) = 0.51265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
7.5093 3.7120 2.6496 2.1099 2.1099 1.7992 1.1805 1.1805 1.0086 1.0086
0.9497 0.9497 0.2933 0.8343 0.8343 0.8920 0.8920 0.7892 0.7892 0.7157
0.7157 0.4887 0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38808.71822313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08352624
PAW double counting = 34644.65493489 -33975.16484459
entropy T*S EENTRO = -0.07832942
eigenvalues EBANDS = -2600.65141146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98251617 eV
energy without entropy = -445.90418675 energy(sigma->0) = -445.95640636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8406005E-05 (-0.1071538E-06)
number of electron 325.9999827 magnetization
augmentation part 9.2324873 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24121.00995710
-Hartree energ DENC = -38808.72277367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08408170
PAW double counting = 34644.95599527 -33975.46606510
entropy T*S EENTRO = -0.07833615
eigenvalues EBANDS = -2600.64725792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98252457 eV
energy without entropy = -445.90418842 energy(sigma->0) = -445.95641252
--------------------------------------------------------------------------------------------------------
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 -89.9387 2 -89.9423 3 -89.9320 4 -89.9219 5 -90.0737
6 -90.0830 7 -89.8141 8 -90.2822 9 -89.8044 10 -90.2744
11 -89.7889 12 -89.9032 13 -89.9415 14 -89.9310 15 -90.0265
16 -90.2449 17 -90.1992 18 -89.9201 19 -90.2670 20 -89.9833
21 -90.2820 22 -89.9367 23 -89.9471 24 -89.9373 25 -89.9132
26 -89.9836 27 -90.1488 28 -89.8124 29 -90.2843 30 -89.8367
31 -90.2769 32 -89.9043 33 -89.9479 34 -89.9153 35 -89.9910
36 -90.2185 37 -90.3249 38 -89.9174 39 -90.2669 40 -89.9804
41 -90.2791 42 -90.0284 43 -76.0608 44 -76.8498 45 -77.0529
46 -77.0536 47 -76.8160 48 -76.2958 49 -77.0547 50 -77.0622
51 -76.3832 52 -76.8362 53 -77.0464 54 -77.0534 55 -76.8503
56 -76.5733 57 -77.0562 58 -77.0510 59 -40.0392 60 -40.3621
61 -40.3902 62 -39.9386 63 -39.3864 64 -40.3881 65 -40.3649
66 -39.9383 67 -40.0115 68 -40.3720 69 -40.3873 70 -39.9423
71 -40.3884 72 -40.3584 73 -37.3582 74 -67.9069 75 -80.2146
76 -79.4594 77 -80.2621 78 -79.7438 79 -77.7162 80 -79.1215
E-fermi : -0.9632 XC(G=0): -5.5292 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.1652 2.00000
3 -24.0680 2.00000
4 -23.4049 2.00000
5 -22.8921 2.00000
6 -21.9369 2.00000
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23 -14.8711 2.00000
24 -12.4437 2.00000
25 -11.7504 2.00000
26 -11.4397 2.00000
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34 -10.3723 2.00000
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131 -3.5444 2.00000
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133 -3.3957 2.00000
134 -3.2978 2.00000
135 -3.2360 2.00000
136 -3.2285 2.00000
137 -2.9362 2.00000
138 -2.6893 2.00000
139 -2.6802 2.00000
140 -2.6169 2.00000
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142 -2.4346 2.00000
143 -2.4170 2.00000
144 -2.3793 2.00000
145 -2.3749 2.00000
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149 -2.2659 2.00000
150 -2.1599 2.00000
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152 -2.0471 2.00000
153 -2.0326 2.00000
154 -1.9522 2.00000
155 -1.9172 2.00000
156 -1.9098 2.00000
157 -1.8539 2.00000
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159 -1.6594 2.00001
160 -1.5253 2.00052
161 -1.0992 1.90535
162 -1.0029 1.32909
163 -0.9858 1.18990
164 -0.6635 -0.05545
165 0.2255 -0.00000
166 0.5518 -0.00000
167 0.5579 -0.00000
168 0.6189 -0.00000
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174 0.8999 -0.00000
175 0.9955 -0.00000
176 1.0929 -0.00000
177 1.1474 -0.00000
178 1.2812 -0.00000
179 1.5261 -0.00000
180 1.5359 -0.00000
181 1.6303 -0.00000
182 1.6460 -0.00000
183 1.9777 -0.00000
184 1.9914 -0.00000
185 2.0494 -0.00000
186 2.1335 -0.00000
187 2.1863 -0.00000
188 2.2278 -0.00000
189 2.3153 -0.00000
190 2.3524 -0.00000
191 2.3812 -0.00000
192 2.3993 -0.00000
193 2.4511 -0.00000
194 2.4881 -0.00000
195 2.5431 -0.00000
196 2.7075 -0.00000
197 2.7227 -0.00000
198 2.7688 -0.00000
199 2.9148 -0.00000
200 2.9930 -0.00000
201 3.0891 -0.00000
202 3.0999 -0.00000
203 3.1089 -0.00000
204 3.1432 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.1642 2.00000
3 -24.0679 2.00000
4 -23.4054 2.00000
5 -22.8906 2.00000
6 -21.9359 2.00000
7 -21.6369 2.00000
8 -21.6339 2.00000
9 -21.6034 2.00000
10 -21.6009 2.00000
11 -21.5135 2.00000
12 -21.4950 2.00000
13 -20.9453 2.00000
14 -20.9430 2.00000
15 -20.9062 2.00000
16 -20.9032 2.00000
17 -20.6735 2.00000
18 -20.6662 2.00000
19 -20.6366 2.00000
20 -20.5637 2.00000
21 -20.4120 2.00000
22 -20.0431 2.00000
23 -14.8700 2.00000
24 -11.9154 2.00000
25 -11.9081 2.00000
26 -11.2728 2.00000
27 -11.2587 2.00000
28 -11.0296 2.00000
29 -11.0218 2.00000
30 -10.9087 2.00000
31 -10.9013 2.00000
32 -10.7277 2.00000
33 -10.7093 2.00000
34 -10.5954 2.00000
35 -10.5612 2.00000
36 -10.3813 2.00000
37 -10.3746 2.00000
38 -10.3403 2.00000
39 -10.3337 2.00000
40 -9.7894 2.00000
41 -9.7616 2.00000
42 -9.6545 2.00000
43 -9.6426 2.00000
44 -9.5955 2.00000
45 -9.4807 2.00000
46 -9.4751 2.00000
47 -9.4499 2.00000
48 -9.3661 2.00000
49 -9.2616 2.00000
50 -8.7541 2.00000
51 -8.7127 2.00000
52 -8.5860 2.00000
53 -8.5470 2.00000
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55 -8.4438 2.00000
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60 -7.6229 2.00000
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62 -7.5195 2.00000
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65 -7.0271 2.00000
66 -6.9496 2.00000
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70 -6.5925 2.00000
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139 -3.1358 2.00000
140 -3.1097 2.00000
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142 -2.9914 2.00000
143 -2.9619 2.00000
144 -2.9001 2.00000
145 -2.6435 2.00000
146 -2.5563 2.00000
147 -2.4177 2.00000
148 -2.4136 2.00000
149 -2.3019 2.00000
150 -2.2865 2.00000
151 -2.2182 2.00000
152 -2.2147 2.00000
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160 -1.8638 2.00000
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162 -1.7400 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.0676 2.00000
4 -23.4045 2.00000
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160 -1.3395 2.02299
161 -1.3269 2.02746
162 -1.0112 1.39376
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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 30305.70677-36076.40860 29891.64596 46.87537 72.49439 -1.47018
Hartree 34709.51302-29697.75594 33797.07745 6.66209 76.39606 13.68936
E(xc) -1328.21693 -1329.77491 -1327.54745 0.27565 -0.14568 -0.24835
Local -69273.28489 61507.21764-67910.12454 -52.28404 -155.25256 -20.33773
n-local 889.03042 907.84327 908.36982 -1.25211 0.45699 4.03351
augment -22.34185 -20.72561 -24.15716 -0.15767 0.22180 0.89987
Kinetic 4567.80542 4546.03900 4502.54613 -1.01654 5.85443 2.67218
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2313840 -19.0084839 -17.6331428 -0.8972450 0.0254318 -0.7613579
in kB -5.5085588 -14.4798493 -13.4321734 -0.6834828 0.0193729 -0.5799699
external PRESSURE = -11.1401938 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.924E+00 0.463E+01 0.399E-05 -.292E-03 0.115E-04
-.232E+02 -.126E+03 0.256E+02 0.277E+02 0.133E+03 -.261E+02 -.451E+01 -.644E+01 0.448E+00 0.150E-03 0.148E-02 0.305E-03
0.383E+02 -.844E+02 0.305E+02 -.435E+02 0.854E+02 -.349E+02 0.523E+01 -.988E+00 0.435E+01 -.119E-04 0.868E-03 0.105E-03
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.848E+00 -.469E+01 0.171E-04 -.300E-03 -.595E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 0.133E-04 -.472E-03 -.331E-04
0.326E+02 -.858E+02 -.316E+02 -.375E+02 0.869E+02 0.360E+02 0.485E+01 -.102E+01 -.437E+01 -.264E-03 0.818E-03 0.182E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.865E+00 -.470E+01 -.775E-05 -.470E-03 0.156E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.867E+00 0.465E+01 0.186E-04 -.293E-03 -.101E-04
0.228E+01 -.559E+02 0.227E+01 -.227E+01 0.496E+02 -.276E+01 -.684E-01 0.661E+01 0.525E+00 0.800E-04 -.274E-02 -.115E-03
0.267E+02 -.595E+03 -.572E+02 -.319E+02 0.608E+03 0.570E+02 0.507E+01 -.138E+02 0.121E+00 0.381E-03 0.171E-02 0.107E-02
-.209E+03 -.822E+03 -.509E+02 0.254E+03 0.837E+03 0.424E+02 -.445E+02 -.147E+02 0.852E+01 -.755E-02 0.575E-02 -.497E-02
0.124E+03 -.864E+03 0.336E+03 -.142E+03 0.882E+03 -.373E+03 0.171E+02 -.175E+02 0.375E+02 0.383E-02 0.436E-02 0.783E-02
0.421E+02 -.805E+03 -.323E+03 -.522E+02 0.818E+03 0.367E+03 0.101E+02 -.140E+02 -.441E+02 -.320E-02 0.549E-02 -.106E-01
0.189E+03 -.756E+03 -.329E+02 -.212E+03 0.766E+03 0.404E+02 0.230E+02 -.103E+02 -.747E+01 0.834E-02 0.938E-02 0.407E-02
0.121E+02 -.818E+03 -.244E+02 -.128E+02 0.864E+03 0.279E+02 0.765E+00 -.457E+02 -.346E+01 0.162E-03 -.985E-02 -.553E-03
-.238E+03 -.698E+03 0.231E+03 0.270E+03 0.701E+03 -.246E+03 -.321E+02 -.306E+01 0.147E+02 -.282E-02 0.101E-01 0.128E-01
-----------------------------------------------------------------------------------------------
-.773E+02 0.708E+02 0.375E+02 -.171E-12 0.205E-11 -.284E-13 0.774E+02 -.710E+02 -.374E+02 -.172E-02 0.101E+00 0.744E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51057 7.79910 0.67817 0.002272 -0.001459 -0.003436
6.51538 9.75733 4.81557 -0.000309 -0.001256 0.005636
0.76273 7.79142 2.08684 0.002799 -0.001036 0.005988
0.76414 9.71490 3.44435 0.009405 0.003659 0.006448
6.59156 13.74599 4.76432 0.040957 -0.021228 -0.008925
0.79882 13.62358 3.30735 -0.028061 -0.017686 -0.045488
6.50059 11.62352 0.71880 0.005238 0.003856 -0.012770
6.48221 5.82454 4.79270 0.002043 0.001602 0.004505
0.76345 11.61757 2.08844 0.004380 0.003664 0.007887
0.73293 5.80476 3.39900 0.002321 -0.000046 -0.000576
2.68864 16.69842 5.61129 0.193568 -0.135979 -0.086535
6.51446 7.80566 6.12500 0.002470 0.000576 -0.003144
6.51066 9.73993 10.17422 0.010283 0.000976 -0.010621
0.76556 7.84065 7.52786 0.005532 0.009699 0.003620
0.77151 9.83355 8.81028 0.003491 0.007955 -0.019539
6.53124 13.61567 10.30710 -0.006442 0.010186 0.009271
0.79273 13.76212 8.89351 0.005391 -0.098905 0.029263
6.52284 11.75901 6.07383 -0.000131 0.017993 -0.008013
6.48272 5.80694 10.21489 0.003324 0.000703 0.002117
0.77630 11.82239 7.48290 0.008222 0.009672 -0.001584
0.73696 5.83709 8.83190 0.006073 0.005379 -0.004490
2.67868 7.79996 0.67917 0.000106 -0.005231 -0.005013
2.68231 9.75891 4.81040 0.005402 -0.016425 0.015387
4.59485 7.80366 2.08595 0.000294 0.003312 0.008035
4.60193 9.72574 3.44936 -0.005600 0.007757 0.004434
2.70422 13.70416 4.70997 -0.009918 0.051953 0.075268
4.65830 13.71735 3.37178 0.038460 -0.000097 0.000151
2.70956 11.62083 0.74534 0.004195 -0.000838 -0.008288
2.64786 5.81813 4.79095 0.001100 0.011449 0.006251
4.61802 11.67066 2.15311 0.017246 0.013480 -0.001893
4.56576 5.81749 3.40153 -0.000944 -0.003110 -0.000242
2.67534 7.80257 6.11932 0.002764 0.008182 -0.010983
2.68950 9.74586 10.18382 -0.003189 -0.005422 -0.002503
4.59316 7.81880 7.51637 -0.003063 0.003710 -0.000245
4.59827 9.79664 8.80332 -0.002680 0.014026 -0.011257
2.71106 13.60291 10.33261 0.012726 -0.012353 0.012876
4.60451 13.71937 8.87344 -0.006751 -0.044902 0.022059
2.69354 11.76018 6.07172 0.000524 -0.060738 0.008253
2.65315 5.80677 10.21636 0.000309 0.002348 0.003396
4.60732 11.77782 7.48707 -0.003501 0.014153 0.005815
4.56717 5.82471 8.82809 0.001667 0.002997 -0.002106
4.51011 16.78767 8.07513 -0.005844 0.073716 -0.020737
2.58331 14.99310 5.67927 -0.044067 0.080498 0.037148
0.86583 14.92929 2.25845 -0.000253 0.015491 -0.012236
2.56626 4.51240 5.85601 0.000715 0.008464 0.000983
0.64822 4.49451 2.33994 0.001086 -0.001068 -0.000373
2.78963 14.92630 0.50757 -0.006524 0.003975 0.008179
0.84015 15.30677 8.45973 -0.013625 0.159208 -0.131706
2.56608 4.50260 0.44504 0.001681 -0.001179 0.001135
0.65110 4.55772 7.73632 0.001627 0.000544 -0.000110
6.70527 14.96532 5.84708 0.016729 -0.024959 0.025797
4.72650 14.97759 2.27521 0.019151 -0.001375 -0.037810
6.39580 4.52148 5.86035 0.001539 -0.004647 0.000049
4.48307 4.50977 2.33928 0.001187 -0.005513 -0.000651
6.60067 14.94402 0.47857 -0.005532 0.011341 0.012153
4.56010 15.12541 8.06482 -0.066299 -0.001895 -0.014547
6.39773 4.50255 0.44321 0.001140 -0.002148 0.000368
4.48133 4.53825 7.74105 0.002677 -0.001567 0.000596
0.09696 15.05214 1.61485 0.000303 -0.007290 0.004676
7.15553 4.43979 6.51317 0.001114 -0.001380 -0.000465
1.40680 4.40414 1.68842 0.001563 0.000181 0.000832
2.02018 15.04797 1.15727 -0.004761 0.005978 0.005392
0.84624 15.85309 7.61688 0.118526 -0.037319 0.023209
7.15643 4.40891 1.09434 0.001264 -0.000515 -0.001427
1.41406 4.45871 7.08927 0.000839 0.003290 0.001879
7.28425 15.76024 5.76226 -0.026577 0.018666 -0.019783
3.94538 15.08453 1.64401 0.000456 0.015710 -0.002887
3.32520 4.42515 6.50850 0.001432 0.005039 -0.002561
5.24161 4.41767 1.68783 0.001393 -0.001404 -0.000702
5.84296 15.06027 1.14523 -0.004677 0.002286 0.004693
3.32462 4.41309 1.09686 0.001828 -0.000733 -0.000498
5.24244 4.44741 7.09066 0.002179 -0.001067 0.001630
3.35875 19.06365 7.07451 -0.053877 0.237069 0.027779
3.39763 17.45163 6.99902 -0.057324 -0.043086 -0.033535
6.01386 17.23875 7.79767 0.014472 0.076649 -0.025445
2.03831 17.29245 4.25050 -0.065080 0.058126 0.138071
4.18215 17.20361 9.58334 -0.019056 -0.021233 0.026515
1.08116 16.76597 6.34782 -0.062513 -0.061615 0.033100
3.34590 20.04657 7.15029 0.006882 -0.118619 -0.006434
4.23797 16.69936 4.90701 -0.085745 -0.220196 -0.031286
-----------------------------------------------------------------------------------
total drift: 0.027663 -0.027070 0.076628
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9825245721 eV
energy without entropy= -445.9041884188 energy(sigma->0) = -445.95641252
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.173 1.796
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.888 0.454 1.937
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.709 0.907 0.187 1.803
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.928 0.184 1.819
27 0.714 0.906 0.153 1.773
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.707
36 0.719 0.905 0.154 1.778
37 0.707 0.903 0.177 1.787
38 0.727 0.920 0.055 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.630 0.953 0.482 2.065
43 1.243 2.952 0.006 4.202
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.955 0.008 4.204
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.200
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.138
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 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.009 2.076 0.006 3.091
75 1.475 3.749 0.006 5.230
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.742 0.003 5.216
79 1.471 3.740 0.006 5.217
80 1.476 3.727 0.004 5.207
--------------------------------------------------
tot 61.80 110.34 5.04 177.18
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 780.131
User time (sec): 777.923
System time (sec): 2.208
Elapsed time (sec): 780.412
Maximum memory used (kb): 1580284.
Average memory used (kb): N/A
Minor page faults: 166104
Major page faults: 0
Voluntary context switches: 9574