iterations/neb0_image09_iter4_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 08:41:48
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36
5 0.861 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.304- 44 1.68 9 2.34 26 2.37 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.347 0.655 0.519- 76 1.59 80 1.67 43 1.70 74 1.71 78 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.40 37 2.41
17 0.105 0.543 0.820- 48 1.59 16 2.40 20 2.40 36 2.41
18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.102 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.062- 33 2.36 24 2.38 39 2.38 3 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.349 0.540 0.436- 43 1.63 38 2.37 6 2.37 27 2.38
27 0.606 0.544 0.314- 52 1.67 26 2.38 5 2.38 30 2.40
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.40
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.601 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.40 17 2.41
37 0.601 0.542 0.818- 56 1.62 40 2.39 36 2.40 16 2.41
38 0.351 0.463 0.560- 23 2.36 26 2.37 20 2.38 40 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.592 0.663 0.741- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.317 0.589 0.532- 26 1.63 11 1.70
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.780- 63 0.98 17 1.59
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 0.541- 66 0.99 5 1.63
52 0.618 0.591 0.208- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.743- 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 0.148- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.02
63 0.109 0.627 0.708- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.955 0.622 0.537- 51 0.99
67 0.516 0.596 0.150- 52 1.01
68 0.434 0.175 0.600- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.752 0.646- 79 1.02
74 0.455 0.688 0.635- 42 1.68 11 1.71
75 0.789 0.681 0.722- 42 1.59
76 0.275 0.683 0.397- 11 1.59
77 0.540 0.680 0.878- 42 1.60
78 0.141 0.663 0.587- 11 1.75
79 0.437 0.791 0.663- 73 1.02
80 0.543 0.658 0.453- 11 1.67
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)
0.849602320 0.308110470 0.062219620
0.850335670 0.385400510 0.444193780
0.099536070 0.307770870 0.192303590
0.099826320 0.383665360 0.317595840
0.860676480 0.543299330 0.440168400
0.102978400 0.537762390 0.304231180
0.846660060 0.459290130 0.066805110
0.846004740 0.230179910 0.442271770
0.099259430 0.458693630 0.191828190
0.095724320 0.229377120 0.313585330
0.347207670 0.655070850 0.519112790
0.850398940 0.308414130 0.565137200
0.849480750 0.384900210 0.938908960
0.099923520 0.309831120 0.694985670
0.100851720 0.388571270 0.813238710
0.853041300 0.537793460 0.950864850
0.104618750 0.543339440 0.820134740
0.851670160 0.464524030 0.559995740
0.845978100 0.229414040 0.942476020
0.101544520 0.466732710 0.690215320
0.096193400 0.230674690 0.814913090
0.349734460 0.308153750 0.062396080
0.350451000 0.384632060 0.443383230
0.599771870 0.308394040 0.192371200
0.600836840 0.384421800 0.317805870
0.348839270 0.540021550 0.436375950
0.606183160 0.543718770 0.314385170
0.354792440 0.459013080 0.069274630
0.345509030 0.229760620 0.442155420
0.602386780 0.462163740 0.201095570
0.595795510 0.229965570 0.313879430
0.349078500 0.307888520 0.564855100
0.351755960 0.385058560 0.939587760
0.599578660 0.308868880 0.693526580
0.600504910 0.387027650 0.811813960
0.354694470 0.537256900 0.953818480
0.601044640 0.541818650 0.818199720
0.351489750 0.463075980 0.560350930
0.346191560 0.229457780 0.942675500
0.601603650 0.465148980 0.690270990
0.596009110 0.230167200 0.814598180
0.591940540 0.662924200 0.740951890
0.316607220 0.588807370 0.531570610
0.113193770 0.589682350 0.208188600
0.334877170 0.178121380 0.540174510
0.084599850 0.177607950 0.215950010
0.363685050 0.589705230 0.046754300
0.109424880 0.603689600 0.779932600
0.334952590 0.177964280 0.041035280
0.085144800 0.180165110 0.713811360
0.875196810 0.590950780 0.541106520
0.618391380 0.591263070 0.207599090
0.834592840 0.178688100 0.540687950
0.585075890 0.178300010 0.215912650
0.862015210 0.590353750 0.043574340
0.595695530 0.597255300 0.742818390
0.834921440 0.177927650 0.040854240
0.584800840 0.179386980 0.714264160
0.013192460 0.594484840 0.148454110
0.933735390 0.175410380 0.600888270
0.183557570 0.174059740 0.155810760
0.263501780 0.594256480 0.107151430
0.109159780 0.627013080 0.707701020
0.933882750 0.174277140 0.100987430
0.184618690 0.176280920 0.654023250
0.954540040 0.621555430 0.537346650
0.515586880 0.595926640 0.150281880
0.433797220 0.174779780 0.600492710
0.684068670 0.174646030 0.155821300
0.763280100 0.594374150 0.105792330
0.433957530 0.174441180 0.101163950
0.684097830 0.175848480 0.654218030
0.441550520 0.751675200 0.646318350
0.455122750 0.687579730 0.634843730
0.789459540 0.680970640 0.722043720
0.275068430 0.682584700 0.396961920
0.539664240 0.680173340 0.877817920
0.141191630 0.662781950 0.587498100
0.436889860 0.791324140 0.662519680
0.543238970 0.658367510 0.452922620
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)
0.84960232 0.30811047 0.06221962
0.85033567 0.38540051 0.44419378
0.09953607 0.30777087 0.19230359
0.09982632 0.38366536 0.31759584
0.86067648 0.54329933 0.44016840
0.10297840 0.53776239 0.30423118
0.84666006 0.45929013 0.06680511
0.84600474 0.23017991 0.44227177
0.09925943 0.45869363 0.19182819
0.09572432 0.22937712 0.31358533
0.34720767 0.65507085 0.51911279
0.85039894 0.30841413 0.56513720
0.84948075 0.38490021 0.93890896
0.09992352 0.30983112 0.69498567
0.10085172 0.38857127 0.81323871
0.85304130 0.53779346 0.95086485
0.10461875 0.54333944 0.82013474
0.85167016 0.46452403 0.55999574
0.84597810 0.22941404 0.94247602
0.10154452 0.46673271 0.69021532
0.09619340 0.23067469 0.81491309
0.34973446 0.30815375 0.06239608
0.35045100 0.38463206 0.44338323
0.59977187 0.30839404 0.19237120
0.60083684 0.38442180 0.31780587
0.34883927 0.54002155 0.43637595
0.60618316 0.54371877 0.31438517
0.35479244 0.45901308 0.06927463
0.34550903 0.22976062 0.44215542
0.60238678 0.46216374 0.20109557
0.59579551 0.22996557 0.31387943
0.34907850 0.30788852 0.56485510
0.35175596 0.38505856 0.93958776
0.59957866 0.30886888 0.69352658
0.60050491 0.38702765 0.81181396
0.35469447 0.53725690 0.95381848
0.60104464 0.54181865 0.81819972
0.35148975 0.46307598 0.56035093
0.34619156 0.22945778 0.94267550
0.60160365 0.46514898 0.69027099
0.59600911 0.23016720 0.81459818
0.59194054 0.66292420 0.74095189
0.31660722 0.58880737 0.53157061
0.11319377 0.58968235 0.20818860
0.33487717 0.17812138 0.54017451
0.08459985 0.17760795 0.21595001
0.36368505 0.58970523 0.04675430
0.10942488 0.60368960 0.77993260
0.33495259 0.17796428 0.04103528
0.08514480 0.18016511 0.71381136
0.87519681 0.59095078 0.54110652
0.61839138 0.59126307 0.20759909
0.83459284 0.17868810 0.54068795
0.58507589 0.17830001 0.21591265
0.86201521 0.59035375 0.04357434
0.59569553 0.59725530 0.74281839
0.83492144 0.17792765 0.04085424
0.58480084 0.17938698 0.71426416
0.01319246 0.59448484 0.14845411
0.93373539 0.17541038 0.60088827
0.18355757 0.17405974 0.15581076
0.26350178 0.59425648 0.10715143
0.10915978 0.62701308 0.70770102
0.93388275 0.17427714 0.10098743
0.18461869 0.17628092 0.65402325
0.95454004 0.62155543 0.53734665
0.51558688 0.59592664 0.15028188
0.43379722 0.17477978 0.60049271
0.68406867 0.17464603 0.15582130
0.76328010 0.59437415 0.10579233
0.43395753 0.17444118 0.10116395
0.68409783 0.17584848 0.65421803
0.44155052 0.75167520 0.64631835
0.45512275 0.68757973 0.63484373
0.78945954 0.68097064 0.72204372
0.27506843 0.68258470 0.39696192
0.53966424 0.68017334 0.87781792
0.14119163 0.66278195 0.58749810
0.43688986 0.79132414 0.66251968
0.54323897 0.65836751 0.45292262
position of ions in cartesian coordinates (Angst):
6.51058754 7.80326739 0.67429020
6.51620727 9.76073040 4.81384348
0.76275486 7.79466661 2.08404400
0.76497907 9.71678564 3.44186869
6.59544993 13.75970749 4.77021939
0.78913378 13.61947784 3.29703240
6.48804071 11.63207369 0.72398435
6.48301892 5.82958244 4.79301416
0.76063494 11.61696661 2.07889197
0.73354504 5.80925082 3.39840575
2.66068710 16.59045536 5.62576027
6.51669212 7.81095794 6.12453877
6.50965594 9.74805970 10.17520052
0.76572393 7.84684491 7.53174040
0.77283682 9.84103370 8.81327934
6.53694079 13.62026473 10.30476960
0.80170394 13.76072333 8.88801341
6.52643360 11.76462849 6.06881943
6.48281478 5.81018586 10.21385767
0.77814581 11.82056596 7.48004288
0.73713964 5.84211333 8.83142503
2.68005014 7.80436350 0.67620254
2.68554106 9.74126848 4.80505934
4.59611182 7.81044914 2.08477671
4.60427279 9.73594339 3.44414484
2.67319021 13.67669378 4.72911963
4.64524217 13.77033031 3.40707383
2.71880995 11.62505707 0.75074718
2.64767025 5.81896341 4.79175325
4.61615013 11.70485131 2.17932498
4.56564057 5.82415402 3.40159299
2.67502345 7.79764624 6.12148158
2.69554110 9.75207010 10.18255685
4.59463123 7.82247503 7.51592786
4.60172918 9.80193967 8.79783896
2.71805919 13.60667570 10.33677886
4.60586518 13.72220749 8.86704310
2.69350110 11.72795488 6.07266872
2.65290054 5.81129363 10.21601949
4.61014893 11.78045610 7.48064619
4.56727741 5.82926054 8.82801227
4.53609955 16.78935087 8.02988828
2.42619279 14.91225321 5.76076891
0.86741518 14.93441313 2.25619399
2.56619724 4.51113769 5.85401161
0.64829711 4.49813446 2.34030641
2.78695491 14.93499260 0.50668851
0.83853380 15.28916355 8.45233237
2.56677519 4.50715895 0.44471000
0.65247312 4.56289761 7.73575930
6.70672067 14.96653764 5.86411204
4.73879498 14.97444676 2.24980531
6.39556839 4.52549056 5.85957589
4.48349505 4.51566171 2.33990153
6.60570876 14.95141714 0.47222645
4.56487442 15.12620718 8.05011603
6.39808649 4.50623125 0.44274802
4.48138732 4.54319053 7.74066641
0.10109514 15.05604195 1.60883579
7.15530767 4.44247837 6.51198241
1.40662001 4.40827179 1.68856172
2.01924049 15.05025846 1.16122791
0.83650231 15.87985867 7.66953996
7.15643690 4.41377770 1.09442704
1.41475148 4.46452584 7.08782001
7.31473578 15.74163713 5.82336536
3.95099382 15.09255727 1.62864381
3.32423148 4.42650766 6.50769563
5.24208663 4.42312028 1.68867594
5.84909173 15.05323860 1.14649899
3.32545995 4.41793221 1.09634003
5.24231008 4.45357377 7.08993089
3.38364579 19.03707645 7.00432000
3.48765115 17.41378176 6.87996656
6.04970740 17.24639862 7.82497553
2.10787689 17.28727663 4.30197954
4.13550104 17.22620604 9.51314103
1.08196558 16.78574822 6.36686966
3.34793069 20.04123343 7.17989803
4.16289455 16.67394723 4.90844019
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2362
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) : 0.2100995E+04 (-0.1161362E+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 = 24285.78014575
-Hartree energ DENC = -38455.42110508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55169822
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00971620
eigenvalues EBANDS = -540.01301928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.99478870 eV
energy without entropy = 2100.98507250 energy(sigma->0) = 2100.99154997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2242623E+04 (-0.2152882E+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 = 24285.78014575
-Hartree energ DENC = -38455.42110508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55169822
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01824382
eigenvalues EBANDS = -2782.64468219
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.62834659 eV
energy without entropy = -141.64659041 energy(sigma->0) = -141.63442786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3245377E+03 (-0.3211246E+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 = 24285.78014575
-Hartree energ DENC = -38455.42110508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55169822
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01501218
eigenvalues EBANDS = -3107.14910993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.16603033 eV
energy without entropy = -466.15101815 energy(sigma->0) = -466.16102627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1277091E+02 (-0.1272070E+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 = 24285.78014575
-Hartree energ DENC = -38455.42110508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55169822
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01522283
eigenvalues EBANDS = -3119.91980996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.93694102 eV
energy without entropy = -478.92171818 energy(sigma->0) = -478.93186674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4706721E+00 (-0.4704022E+00)
number of electron 325.9999945 magnetization
augmentation part 12.2188991 magnetization
Broyden mixing:
rms(total) = 0.42948E+01 rms(broyden)= 0.42915E+01
rms(prec ) = 0.44780E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38455.42110508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55169822
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01526773
eigenvalues EBANDS = -3120.39043713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.40761308 eV
energy without entropy = -479.39234536 energy(sigma->0) = -479.40252384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3227786E+02 (-0.1433239E+02)
number of electron 325.9999966 magnetization
augmentation part 9.4608714 magnetization
Broyden mixing:
rms(total) = 0.27182E+01 rms(broyden)= 0.27163E+01
rms(prec ) = 0.27769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38860.85042413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.82940262
PAW double counting = 19957.76356812 -19288.83772966
entropy T*S EENTRO = 0.00742667
eigenvalues EBANDS = -2702.70401549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.12975192 eV
energy without entropy = -447.13717859 energy(sigma->0) = -447.13222748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1360265E+01 (-0.6669337E+01)
number of electron 325.9999970 magnetization
augmentation part 9.1342514 magnetization
Broyden mixing:
rms(total) = 0.13601E+01 rms(broyden)= 0.13583E+01
rms(prec ) = 0.14270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0044
1.2174 0.7914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38914.27329438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.87648738
PAW double counting = 27029.57523508 -26360.70576242
entropy T*S EENTRO = -0.00950104
eigenvalues EBANDS = -2654.61520103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.49001646 eV
energy without entropy = -448.48051542 energy(sigma->0) = -448.48684945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) : 0.2171604E+01 (-0.7647107E+00)
number of electron 325.9999969 magnetization
augmentation part 9.0221470 magnetization
Broyden mixing:
rms(total) = 0.99076E+00 rms(broyden)= 0.98820E+00
rms(prec ) = 0.10693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
1.3214 1.2486 0.5003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38924.43005302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.55457167
PAW double counting = 31095.78920690 -30426.55068316
entropy T*S EENTRO = 0.01854450
eigenvalues EBANDS = -2645.36201887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.31841202 eV
energy without entropy = -446.33695652 energy(sigma->0) = -446.32459352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3479303E+00 (-0.2115693E+01)
number of electron 325.9999968 magnetization
augmentation part 9.4298793 magnetization
Broyden mixing:
rms(total) = 0.55176E+00 rms(broyden)= 0.54755E+00
rms(prec ) = 0.63548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
2.2421 0.9709 0.9709 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38939.57696917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80457173
PAW double counting = 33156.67818074 -32487.22946103
entropy T*S EENTRO = -0.00824291
eigenvalues EBANDS = -2631.99644160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.66634228 eV
energy without entropy = -446.65809937 energy(sigma->0) = -446.66359465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.9860120E+00 (-0.8928732E-01)
number of electron 325.9999967 magnetization
augmentation part 9.2239979 magnetization
Broyden mixing:
rms(total) = 0.25701E+00 rms(broyden)= 0.25429E+00
rms(prec ) = 0.28130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
2.3034 1.0664 1.0664 0.8742 0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38970.12585851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90742240
PAW double counting = 35304.02629523 -34634.83561433
entropy T*S EENTRO = -0.04968096
eigenvalues EBANDS = -2603.26491410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68033031 eV
energy without entropy = -445.63064935 energy(sigma->0) = -445.66376999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3078170E-01 (-0.1206134E+00)
number of electron 325.9999969 magnetization
augmentation part 9.3010438 magnetization
Broyden mixing:
rms(total) = 0.25230E+00 rms(broyden)= 0.25057E+00
rms(prec ) = 0.29592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
2.2511 1.5499 0.9550 0.9550 0.5195 0.3621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38973.98168141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33512656
PAW double counting = 35361.13357100 -34691.90532466
entropy T*S EENTRO = -0.04775690
eigenvalues EBANDS = -2599.90706655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71111201 eV
energy without entropy = -445.66335511 energy(sigma->0) = -445.69519305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3123086E-02 (-0.1178661E+00)
number of electron 325.9999968 magnetization
augmentation part 9.1451496 magnetization
Broyden mixing:
rms(total) = 0.28743E+00 rms(broyden)= 0.28521E+00
rms(prec ) = 0.32362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
2.2868 2.2868 0.9346 0.9346 0.9293 0.4987 0.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38972.51090982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44553001
PAW double counting = 35261.85126601 -34592.57557242
entropy T*S EENTRO = -0.04607133
eigenvalues EBANDS = -2601.54049751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71423510 eV
energy without entropy = -445.66816377 energy(sigma->0) = -445.69887799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.3173037E-01 (-0.1496367E+00)
number of electron 325.9999969 magnetization
augmentation part 9.3324192 magnetization
Broyden mixing:
rms(total) = 0.34857E+00 rms(broyden)= 0.34618E+00
rms(prec ) = 0.40194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
2.4266 2.4266 0.9389 0.9389 0.8010 0.7224 0.4386 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38971.13212382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.26546236
PAW double counting = 34987.85328305 -34318.45469757
entropy T*S EENTRO = -0.02807929
eigenvalues EBANDS = -2602.91183015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74596547 eV
energy without entropy = -445.71788618 energy(sigma->0) = -445.73660571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.8229545E-01 (-0.3791184E-01)
number of electron 325.9999968 magnetization
augmentation part 9.2416287 magnetization
Broyden mixing:
rms(total) = 0.39318E-01 rms(broyden)= 0.34715E-01
rms(prec ) = 0.42208E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
2.5669 2.5669 1.0365 0.9807 0.9807 0.6799 0.6799 0.4323 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38970.03957998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34008657
PAW double counting = 34941.10342321 -34271.69839379
entropy T*S EENTRO = -0.06872215
eigenvalues EBANDS = -2603.96250383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66367002 eV
energy without entropy = -445.59494787 energy(sigma->0) = -445.64076263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1051116E-01 (-0.3395977E-02)
number of electron 325.9999968 magnetization
augmentation part 9.2219738 magnetization
Broyden mixing:
rms(total) = 0.73845E-01 rms(broyden)= 0.73076E-01
rms(prec ) = 0.83921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
2.6213 2.6213 1.2170 0.9061 0.9061 0.7121 0.7121 0.6064 0.4515 0.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38969.71823627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36544563
PAW double counting = 34907.92790315 -34238.50518336
entropy T*S EENTRO = -0.07084116
eigenvalues EBANDS = -2604.33528912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67418118 eV
energy without entropy = -445.60334002 energy(sigma->0) = -445.65056746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.8889406E-03 (-0.5677526E-03)
number of electron 325.9999968 magnetization
augmentation part 9.2330095 magnetization
Broyden mixing:
rms(total) = 0.30097E-01 rms(broyden)= 0.30066E-01
rms(prec ) = 0.34704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
2.8096 2.3664 1.5702 0.9915 0.9915 0.9202 0.6491 0.6491 0.5930 0.4302
0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38969.79489415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39609356
PAW double counting = 34884.13095270 -34214.70349893
entropy T*S EENTRO = -0.07245733
eigenvalues EBANDS = -2604.29150804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67329224 eV
energy without entropy = -445.60083491 energy(sigma->0) = -445.64913980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2052822E-02 (-0.1355881E-03)
number of electron 325.9999968 magnetization
augmentation part 9.2290857 magnetization
Broyden mixing:
rms(total) = 0.35443E-01 rms(broyden)= 0.35440E-01
rms(prec ) = 0.41138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
2.9236 2.2848 2.2848 0.9481 0.9481 0.7727 0.7727 0.8016 0.6602 0.6602
0.4399 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38969.90694961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43307054
PAW double counting = 34885.17558323 -34215.75077457
entropy T*S EENTRO = -0.07222162
eigenvalues EBANDS = -2604.21607299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67534506 eV
energy without entropy = -445.60312344 energy(sigma->0) = -445.65127119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2671156E-02 (-0.6828678E-03)
number of electron 325.9999968 magnetization
augmentation part 9.2468272 magnetization
Broyden mixing:
rms(total) = 0.32343E-01 rms(broyden)= 0.31935E-01
rms(prec ) = 0.37493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
3.1732 2.3318 2.3318 1.0698 0.9070 0.9070 0.8479 0.8479 0.8331 0.6510
0.6510 0.4400 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38969.81618768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44070569
PAW double counting = 34875.44639051 -34206.02393635
entropy T*S EENTRO = -0.07382487
eigenvalues EBANDS = -2604.31318347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67801622 eV
energy without entropy = -445.60419135 energy(sigma->0) = -445.65340793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1434761E-02 (-0.2200705E-03)
number of electron 325.9999968 magnetization
augmentation part 9.2384353 magnetization
Broyden mixing:
rms(total) = 0.35883E-02 rms(broyden)= 0.32089E-02
rms(prec ) = 0.48438E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
3.1724 2.5216 2.5216 1.2384 1.2384 0.9575 0.9575 0.7503 0.7503 0.7529
0.6784 0.6784 0.4407 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38969.29976765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43462236
PAW double counting = 34861.56083264 -34192.13773610
entropy T*S EENTRO = -0.07361645
eigenvalues EBANDS = -2604.82580574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67945098 eV
energy without entropy = -445.60583453 energy(sigma->0) = -445.65491216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2236917E-02 (-0.8421423E-04)
number of electron 325.9999968 magnetization
augmentation part 9.2412898 magnetization
Broyden mixing:
rms(total) = 0.42893E-02 rms(broyden)= 0.42856E-02
rms(prec ) = 0.51697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
4.1296 2.4846 2.1477 2.1477 0.9570 0.9570 0.9951 0.9951 0.7814 0.7814
0.6864 0.6864 0.6723 0.4404 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38968.82258584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42222369
PAW double counting = 34863.56493442 -34194.14167341
entropy T*S EENTRO = -0.07320320
eigenvalues EBANDS = -2605.29340353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68168790 eV
energy without entropy = -445.60848470 energy(sigma->0) = -445.65728683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1072507E-02 (-0.2712873E-04)
number of electron 325.9999968 magnetization
augmentation part 9.2386050 magnetization
Broyden mixing:
rms(total) = 0.60894E-02 rms(broyden)= 0.60501E-02
rms(prec ) = 0.69227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
4.5354 2.4633 2.4633 2.3774 1.1161 1.1161 1.1013 1.1013 0.7825 0.7825
0.3086 0.6857 0.6857 0.7625 0.4405 0.6186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38968.70259614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42995258
PAW double counting = 34862.66756844 -34193.24466428
entropy T*S EENTRO = -0.07310234
eigenvalues EBANDS = -2605.42193862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68276040 eV
energy without entropy = -445.60965807 energy(sigma->0) = -445.65839296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5531214E-03 (-0.1817105E-04)
number of electron 325.9999968 magnetization
augmentation part 9.2377911 magnetization
Broyden mixing:
rms(total) = 0.35789E-02 rms(broyden)= 0.35777E-02
rms(prec ) = 0.41930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
5.2621 3.0776 2.3292 2.1528 1.1109 1.1109 1.0199 1.0199 0.3086 0.8316
0.8316 0.4405 0.8118 0.8118 0.6903 0.6903 0.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38968.68341633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43487491
PAW double counting = 34873.14278878 -34203.72013535
entropy T*S EENTRO = -0.07308575
eigenvalues EBANDS = -2605.44635974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68331353 eV
energy without entropy = -445.61022778 energy(sigma->0) = -445.65895161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2537555E-03 (-0.1617615E-04)
number of electron 325.9999968 magnetization
augmentation part 9.2409316 magnetization
Broyden mixing:
rms(total) = 0.70686E-02 rms(broyden)= 0.70224E-02
rms(prec ) = 0.80777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
5.9119 2.9718 2.3470 2.1700 1.0709 1.0709 1.1886 1.1886 0.9880 0.9880
0.3086 0.7875 0.7875 0.4405 0.7000 0.7000 0.7854 0.6335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38968.58982746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42944835
PAW double counting = 34874.46213844 -34205.03910279
entropy T*S EENTRO = -0.07330676
eigenvalues EBANDS = -2605.53493702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68356728 eV
energy without entropy = -445.61026052 energy(sigma->0) = -445.65913170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1158971E-03 (-0.9248722E-05)
number of electron 325.9999968 magnetization
augmentation part 9.2393333 magnetization
Broyden mixing:
rms(total) = 0.90607E-03 rms(broyden)= 0.83080E-03
rms(prec ) = 0.92975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
6.3442 3.1470 2.3874 1.8965 1.8965 0.9966 0.9966 0.9444 0.9444 1.0203
1.0203 0.7960 0.7960 0.3086 0.4405 0.7025 0.7025 0.7628 0.6474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38968.53799720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42991462
PAW double counting = 34873.19449896 -34203.77194937
entropy T*S EENTRO = -0.07332747
eigenvalues EBANDS = -2605.58684267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68368318 eV
energy without entropy = -445.61035570 energy(sigma->0) = -445.65924069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.9657112E-04 (-0.1256529E-05)
number of electron 325.9999968 magnetization
augmentation part 9.2396211 magnetization
Broyden mixing:
rms(total) = 0.15315E-02 rms(broyden)= 0.15314E-02
rms(prec ) = 0.17550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
6.7219 3.1274 2.2872 2.2872 1.8262 1.0810 1.0810 1.1506 1.1506 1.0215
1.0215 0.3086 0.7896 0.7896 0.4405 0.7079 0.7079 0.7754 0.7754 0.6430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38968.52649675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42954663
PAW double counting = 34874.35975447 -34204.93726173
entropy T*S EENTRO = -0.07335473
eigenvalues EBANDS = -2605.59798760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68377975 eV
energy without entropy = -445.61042502 energy(sigma->0) = -445.65932817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6830041E-04 (-0.1017776E-05)
number of electron 325.9999968 magnetization
augmentation part 9.2392369 magnetization
Broyden mixing:
rms(total) = 0.39459E-03 rms(broyden)= 0.37273E-03
rms(prec ) = 0.43497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
7.3190 3.2322 2.4173 2.4173 1.8396 1.3885 1.3885 1.0377 1.0377 0.9820
0.9820 0.3086 0.4405 0.7987 0.7987 0.8299 0.8299 0.8004 0.7042 0.7042
0.6415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38968.49533237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42909370
PAW double counting = 34873.64983106 -34204.22689282
entropy T*S EENTRO = -0.07329767
eigenvalues EBANDS = -2605.62926990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68384805 eV
energy without entropy = -445.61055038 energy(sigma->0) = -445.65941549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3230506E-04 (-0.3004549E-06)
number of electron 325.9999968 magnetization
augmentation part 9.2392858 magnetization
Broyden mixing:
rms(total) = 0.25799E-03 rms(broyden)= 0.25788E-03
rms(prec ) = 0.28818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
7.5017 3.2262 2.7944 2.4798 1.7412 1.2972 1.2972 1.0733 1.0733 1.0302
1.0302 0.3086 0.9809 0.9809 0.7960 0.7960 0.4405 0.7076 0.7076 0.7873
0.7873 0.6450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38968.49918996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43007711
PAW double counting = 34873.75840881 -34204.33583012
entropy T*S EENTRO = -0.07328434
eigenvalues EBANDS = -2605.62608180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68388035 eV
energy without entropy = -445.61059601 energy(sigma->0) = -445.65945224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2280958E-04 (-0.1239851E-06)
number of electron 325.9999968 magnetization
augmentation part 9.2392150 magnetization
Broyden mixing:
rms(total) = 0.18971E-03 rms(broyden)= 0.18928E-03
rms(prec ) = 0.21449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
7.6218 3.4377 2.7790 2.4997 1.7212 1.7212 1.3061 1.3061 1.1249 1.1249
0.3086 0.9783 0.9783 0.4405 0.7978 0.7978 0.8833 0.8833 0.7081 0.7081
0.7960 0.7960 0.6428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38968.48651639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42980195
PAW double counting = 34873.10212598 -34203.67958615
entropy T*S EENTRO = -0.07328804
eigenvalues EBANDS = -2605.63846046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68390316 eV
energy without entropy = -445.61061513 energy(sigma->0) = -445.65947382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1273572E-04 (-0.1590310E-06)
number of electron 325.9999968 magnetization
augmentation part 9.2391954 magnetization
Broyden mixing:
rms(total) = 0.42703E-03 rms(broyden)= 0.42641E-03
rms(prec ) = 0.48119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
7.6214 3.8598 2.6867 2.6867 1.7822 1.7822 1.3263 1.3263 1.0969 1.0969
0.3086 1.0113 1.0113 1.0513 0.4405 0.8003 0.8003 0.8643 0.8643 0.7060
0.7060 0.8183 0.8183 0.6444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38968.47123549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42937454
PAW double counting = 34872.86804916 -34203.44540641
entropy T*S EENTRO = -0.07328699
eigenvalues EBANDS = -2605.65343065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68391590 eV
energy without entropy = -445.61062891 energy(sigma->0) = -445.65948690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.7158920E-05 (-0.8181521E-07)
number of electron 325.9999968 magnetization
augmentation part 9.2391954 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24285.78014575
-Hartree energ DENC = -38968.46838406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42946854
PAW double counting = 34872.86446149 -34203.44174597
entropy T*S EENTRO = -0.07329653
eigenvalues EBANDS = -2605.65644649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68392306 eV
energy without entropy = -445.61062653 energy(sigma->0) = -445.65949088
--------------------------------------------------------------------------------------------------------
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 -89.9140 2 -89.9172 3 -89.9081 4 -89.9025 5 -90.0257
6 -90.0239 7 -89.7924 8 -90.2611 9 -89.7773 10 -90.2531
11 -89.7451 12 -89.8825 13 -89.9253 14 -89.9170 15 -90.0115
16 -90.2262 17 -90.2072 18 -89.8957 19 -90.2437 20 -89.9561
21 -90.2599 22 -89.9144 23 -89.9164 24 -89.9147 25 -89.8872
26 -89.9957 27 -90.1554 28 -89.7948 29 -90.2607 30 -89.8265
31 -90.2585 32 -89.8798 33 -89.9337 34 -89.8945 35 -89.9660
36 -90.2122 37 -90.3336 38 -89.8958 39 -90.2445 40 -89.9622
41 -90.2560 42 -90.0992 43 -76.2806 44 -76.8362 45 -77.0313
46 -77.0324 47 -76.8097 48 -76.4067 49 -77.0352 50 -77.0412
51 -76.3735 52 -76.8684 53 -77.0278 54 -77.0347 55 -76.8197
56 -76.6042 57 -77.0362 58 -77.0290 59 -40.0238 60 -40.3457
61 -40.3713 62 -39.9160 63 -39.7787 64 -40.3682 65 -40.3442
66 -39.9608 67 -40.0234 68 -40.3540 69 -40.3694 70 -39.8893
71 -40.3698 72 -40.3373 73 -37.0959 74 -68.0912 75 -80.3071
76 -79.4450 77 -80.3317 78 -79.8016 79 -77.6732 80 -79.5241
E-fermi : -0.9400 XC(G=0): -5.5259 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7601 2.00000
2 -24.3104 2.00000
3 -24.2429 2.00000
4 -23.6408 2.00000
5 -23.1102 2.00000
6 -21.7723 2.00000
7 -21.7290 2.00000
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10 -21.2447 2.00000
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14 -21.1035 2.00000
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17 -20.7455 2.00000
18 -20.6838 2.00000
19 -20.6112 2.00000
20 -20.5922 2.00000
21 -20.4725 2.00000
22 -20.2941 2.00000
23 -15.0750 2.00000
24 -12.4230 2.00000
25 -11.7343 2.00000
26 -11.4223 2.00000
27 -11.3516 2.00000
28 -11.0240 2.00000
29 -10.9354 2.00000
30 -10.7995 2.00000
31 -10.6429 2.00000
32 -10.4910 2.00000
33 -10.4685 2.00000
34 -10.3722 2.00000
35 -10.3432 2.00000
36 -10.2866 2.00000
37 -10.1774 2.00000
38 -10.1170 2.00000
39 -10.1150 2.00000
40 -10.0576 2.00000
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50 -8.8971 2.00000
51 -8.8891 2.00000
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55 -8.3648 2.00000
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62 -7.6544 2.00000
63 -7.5614 2.00000
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66 -7.0836 2.00000
67 -7.0347 2.00000
68 -6.9721 2.00000
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70 -6.9083 2.00000
71 -6.8301 2.00000
72 -6.7003 2.00000
73 -6.6498 2.00000
74 -6.6082 2.00000
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76 -6.3609 2.00000
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78 -6.3055 2.00000
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80 -5.9041 2.00000
81 -5.8987 2.00000
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85 -5.7016 2.00000
86 -5.6313 2.00000
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92 -5.1613 2.00000
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95 -5.0572 2.00000
96 -5.0531 2.00000
97 -4.9855 2.00000
98 -4.9165 2.00000
99 -4.8432 2.00000
100 -4.7978 2.00000
101 -4.7792 2.00000
102 -4.7624 2.00000
103 -4.7260 2.00000
104 -4.6952 2.00000
105 -4.6699 2.00000
106 -4.6670 2.00000
107 -4.6098 2.00000
108 -4.5635 2.00000
109 -4.5137 2.00000
110 -4.4925 2.00000
111 -4.4458 2.00000
112 -4.3785 2.00000
113 -4.3050 2.00000
114 -4.2637 2.00000
115 -4.2541 2.00000
116 -4.2127 2.00000
117 -4.1729 2.00000
118 -4.1589 2.00000
119 -4.0964 2.00000
120 -4.0346 2.00000
121 -3.9815 2.00000
122 -3.9211 2.00000
123 -3.8411 2.00000
124 -3.8064 2.00000
125 -3.7452 2.00000
126 -3.7298 2.00000
127 -3.7003 2.00000
128 -3.6438 2.00000
129 -3.5769 2.00000
130 -3.5538 2.00000
131 -3.5354 2.00000
132 -3.5271 2.00000
133 -3.4830 2.00000
134 -3.4063 2.00000
135 -3.2477 2.00000
136 -3.2114 2.00000
137 -2.9101 2.00000
138 -2.6926 2.00000
139 -2.6705 2.00000
140 -2.6083 2.00000
141 -2.4888 2.00000
142 -2.4178 2.00000
143 -2.3956 2.00000
144 -2.3585 2.00000
145 -2.3553 2.00000
146 -2.3058 2.00000
147 -2.2945 2.00000
148 -2.2747 2.00000
149 -2.2483 2.00000
150 -2.1729 2.00000
151 -2.1049 2.00000
152 -2.0250 2.00000
153 -2.0115 2.00000
154 -1.9368 2.00000
155 -1.8970 2.00000
156 -1.8920 2.00000
157 -1.8403 2.00000
158 -1.7925 2.00000
159 -1.6560 2.00001
160 -1.5036 2.00050
161 -1.1005 1.98154
162 -0.9816 1.34384
163 -0.9532 1.11209
164 -0.6475 -0.05859
165 0.2483 -0.00000
166 0.5665 -0.00000
167 0.5773 -0.00000
168 0.6368 -0.00000
169 0.6402 -0.00000
170 0.6514 -0.00000
171 0.8172 -0.00000
172 0.8650 -0.00000
173 0.9056 -0.00000
174 0.9223 -0.00000
175 1.0330 -0.00000
176 1.1128 -0.00000
177 1.1767 -0.00000
178 1.3034 -0.00000
179 1.5410 -0.00000
180 1.5622 -0.00000
181 1.6518 -0.00000
182 1.6640 -0.00000
183 1.9941 -0.00000
184 2.0097 -0.00000
185 2.0736 -0.00000
186 2.1526 -0.00000
187 2.1832 -0.00000
188 2.2433 -0.00000
189 2.3319 -0.00000
190 2.3681 -0.00000
191 2.4060 -0.00000
192 2.4216 -0.00000
193 2.4593 -0.00000
194 2.4927 -0.00000
195 2.5645 -0.00000
196 2.7160 -0.00000
197 2.7432 -0.00000
198 2.7996 -0.00000
199 2.9388 -0.00000
200 3.0041 -0.00000
201 3.1003 -0.00000
202 3.1140 -0.00000
203 3.1306 -0.00000
204 3.1684 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7588 2.00000
2 -24.3089 2.00000
3 -24.2440 2.00000
4 -23.6410 2.00000
5 -23.1089 2.00000
6 -21.7275 2.00000
7 -21.6164 2.00000
8 -21.6135 2.00000
9 -21.5828 2.00000
10 -21.5805 2.00000
11 -21.5226 2.00000
12 -21.4906 2.00000
13 -20.9258 2.00000
14 -20.9234 2.00000
15 -20.8867 2.00000
16 -20.8837 2.00000
17 -20.6791 2.00000
18 -20.6649 2.00000
19 -20.6534 2.00000
20 -20.6114 2.00000
21 -20.5663 2.00000
22 -20.2946 2.00000
23 -15.0739 2.00000
24 -11.8929 2.00000
25 -11.8903 2.00000
26 -11.2645 2.00000
27 -11.2427 2.00000
28 -11.0153 2.00000
29 -11.0076 2.00000
30 -10.8905 2.00000
31 -10.8830 2.00000
32 -10.7564 2.00000
33 -10.7032 2.00000
34 -10.5908 2.00000
35 -10.5509 2.00000
36 -10.3705 2.00000
37 -10.3608 2.00000
38 -10.3355 2.00000
39 -10.3309 2.00000
40 -9.7980 2.00000
41 -9.7583 2.00000
42 -9.6566 2.00000
43 -9.6428 2.00000
44 -9.5929 2.00000
45 -9.5110 2.00000
46 -9.4602 2.00000
47 -9.4536 2.00000
48 -9.3842 2.00000
49 -9.2834 2.00000
50 -8.7435 2.00000
51 -8.6984 2.00000
52 -8.6087 2.00000
53 -8.5303 2.00000
54 -8.5128 2.00000
55 -8.4310 2.00000
56 -8.2815 2.00000
57 -8.1042 2.00000
58 -7.7509 2.00000
59 -7.6790 2.00000
60 -7.6018 2.00000
61 -7.5911 2.00000
62 -7.5036 2.00000
63 -7.4478 2.00000
64 -7.3054 2.00000
65 -7.0876 2.00000
66 -6.9296 2.00000
67 -6.8670 2.00000
68 -6.7783 2.00000
69 -6.7305 2.00000
70 -6.6651 2.00000
71 -6.5437 2.00000
72 -6.4769 2.00000
73 -6.4070 2.00000
74 -6.2625 2.00000
75 -6.1054 2.00000
76 -6.0595 2.00000
77 -6.0093 2.00000
78 -5.9869 2.00000
79 -5.8716 2.00000
80 -5.8457 2.00000
81 -5.8243 2.00000
82 -5.7330 2.00000
83 -5.6391 2.00000
84 -5.5279 2.00000
85 -5.5239 2.00000
86 -5.4699 2.00000
87 -5.4600 2.00000
88 -5.4296 2.00000
89 -5.4198 2.00000
90 -5.3777 2.00000
91 -5.2958 2.00000
92 -5.2760 2.00000
93 -5.2457 2.00000
94 -5.2310 2.00000
95 -5.1436 2.00000
96 -5.0827 2.00000
97 -5.0507 2.00000
98 -5.0299 2.00000
99 -4.9913 2.00000
100 -4.9563 2.00000
101 -4.9289 2.00000
102 -4.8412 2.00000
103 -4.8232 2.00000
104 -4.7372 2.00000
105 -4.7002 2.00000
106 -4.6557 2.00000
107 -4.6055 2.00000
108 -4.5636 2.00000
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110 -4.5261 2.00000
111 -4.4785 2.00000
112 -4.3934 2.00000
113 -4.3849 2.00000
114 -4.3579 2.00000
115 -4.2953 2.00000
116 -4.2644 2.00000
117 -4.2437 2.00000
118 -4.1847 2.00000
119 -4.1707 2.00000
120 -4.0757 2.00000
121 -4.0216 2.00000
122 -3.9871 2.00000
123 -3.9779 2.00000
124 -3.9370 2.00000
125 -3.9052 2.00000
126 -3.8517 2.00000
127 -3.8398 2.00000
128 -3.7895 2.00000
129 -3.6843 2.00000
130 -3.6671 2.00000
131 -3.5777 2.00000
132 -3.4087 2.00000
133 -3.3883 2.00000
134 -3.3802 2.00000
135 -3.3315 2.00000
136 -3.2963 2.00000
137 -3.2848 2.00000
138 -3.1601 2.00000
139 -3.1299 2.00000
140 -3.0902 2.00000
141 -3.0490 2.00000
142 -2.9804 2.00000
143 -2.9633 2.00000
144 -2.8786 2.00000
145 -2.6638 2.00000
146 -2.5896 2.00000
147 -2.3998 2.00000
148 -2.3921 2.00000
149 -2.2868 2.00000
150 -2.2651 2.00000
151 -2.2256 2.00000
152 -2.1960 2.00000
153 -2.1100 2.00000
154 -2.0970 2.00000
155 -2.0292 2.00000
156 -1.9445 2.00000
157 -1.9191 2.00000
158 -1.8952 2.00000
159 -1.8694 2.00000
160 -1.8463 2.00000
161 -1.8325 2.00000
162 -1.7341 2.00000
163 -1.6952 2.00000
164 -0.9569 1.14304
165 0.3250 -0.00000
166 0.3440 -0.00000
167 0.7791 -0.00000
168 0.7911 -0.00000
169 1.4612 -0.00000
170 1.5078 -0.00000
171 1.5516 -0.00000
172 1.5652 -0.00000
173 1.5905 -0.00000
174 1.6069 -0.00000
175 1.7114 -0.00000
176 1.7332 -0.00000
177 1.8899 -0.00000
178 1.9204 -0.00000
179 2.1404 -0.00000
180 2.1603 -0.00000
181 2.1765 -0.00000
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183 2.2914 -0.00000
184 2.3047 -0.00000
185 2.3133 -0.00000
186 2.3406 -0.00000
187 2.3513 -0.00000
188 2.4008 -0.00000
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190 2.5482 -0.00000
191 2.5810 -0.00000
192 2.6142 -0.00000
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194 2.7932 -0.00000
195 3.2418 -0.00000
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199 3.4209 -0.00000
200 3.4307 -0.00000
201 3.4660 -0.00000
202 3.4842 -0.00000
203 3.5580 -0.00000
204 3.5896 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7595 2.00000
2 -24.3101 2.00000
3 -24.2426 2.00000
4 -23.6404 2.00000
5 -23.1096 2.00000
6 -21.7555 2.00000
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128 -3.5068 2.00000
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135 -3.1811 2.00000
136 -3.0287 2.00000
137 -3.0050 2.00000
138 -2.9300 2.00000
139 -2.8913 2.00000
140 -2.8163 2.00000
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soft charge-density along one line, spin component 1
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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 30481.85188-36191.38510 29995.24759 44.75143 76.97001 -32.50519
Hartree 34870.88724-29796.24771 33893.76847 2.65724 83.55608 0.08608
E(xc) -1328.56544 -1330.18903 -1327.93856 0.24363 -0.07031 -0.30243
Local -69611.02884 61719.33545-68108.91791 -45.50427 -165.66590 22.13929
n-local 889.25702 908.80902 909.07624 -0.76974 -0.05782 3.69110
augment -22.21502 -20.77262 -24.32098 -0.29106 0.12755 1.12675
Kinetic 4571.10987 4547.16624 4504.14510 -3.42807 5.15206 5.83371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1466446 -18.7271037 -14.3833959 -2.3408471 0.0116688 0.0693263
in kB -3.1587364 -14.2655059 -10.9566553 -1.7831571 0.0088888 0.0528098
external PRESSURE = -9.4602992 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.262E+02 0.626E+03 -.507E+02 -.499E+02 -.647E+03 0.565E+02 0.237E+02 0.206E+02 -.590E+01 -.533E-05 0.137E-02 0.237E-03
0.402E+02 -.885E+02 0.311E+02 -.453E+02 0.896E+02 -.355E+02 0.510E+01 -.108E+01 0.443E+01 0.146E-03 -.448E-03 0.111E-03
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.815E+00 -.468E+01 0.169E-04 0.234E-03 -.653E-05
-.418E+02 0.111E+03 0.314E+02 0.471E+02 -.112E+03 -.361E+02 -.531E+01 0.869E+00 0.471E+01 0.242E-04 0.117E-03 -.222E-04
0.394E+02 -.858E+02 -.279E+02 -.443E+02 0.868E+02 0.323E+02 0.493E+01 -.102E+01 -.431E+01 -.219E-03 -.437E-03 0.147E-03
0.944E+01 -.108E+03 0.155E+02 -.938E+01 0.114E+03 -.222E+02 0.395E-01 -.488E+01 0.605E+01 -.219E-03 -.433E-03 -.133E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 -.206E-04 0.121E-03 -.287E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.919E+00 0.463E+01 -.108E-04 0.233E-03 0.216E-04
-.236E+02 -.124E+03 0.226E+02 0.284E+02 0.130E+03 -.228E+02 -.475E+01 -.630E+01 0.110E+00 -.307E-04 -.534E-03 -.548E-04
0.384E+02 -.858E+02 0.298E+02 -.437E+02 0.869E+02 -.341E+02 0.525E+01 -.105E+01 0.428E+01 0.156E-03 -.463E-03 0.933E-04
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.830E+00 -.470E+01 0.175E-04 0.228E-03 -.658E-05
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.530E+01 0.887E+00 0.470E+01 0.133E-04 0.116E-03 -.188E-04
0.316E+02 -.849E+02 -.312E+02 -.363E+02 0.859E+02 0.355E+02 0.474E+01 -.914E+00 -.433E+01 -.190E-03 -.444E-03 0.163E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.863E+00 -.470E+01 -.659E-05 0.117E-03 0.856E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.859E+00 0.466E+01 -.919E-05 0.232E-03 0.151E-04
0.770E+00 -.624E+02 0.106E+02 -.632E+00 0.581E+02 -.114E+02 -.180E+00 0.560E+01 0.104E+01 -.572E-04 0.802E-03 0.326E-04
0.931E+01 -.602E+03 -.491E+02 -.132E+02 0.617E+03 0.467E+02 0.351E+01 -.141E+02 0.333E+01 -.576E-03 -.223E-03 -.876E-04
-.207E+03 -.826E+03 -.606E+02 0.252E+03 0.841E+03 0.543E+02 -.449E+02 -.151E+02 0.623E+01 0.292E-02 -.133E-02 0.127E-02
0.133E+03 -.876E+03 0.349E+03 -.148E+03 0.898E+03 -.388E+03 0.137E+02 -.220E+02 0.378E+02 -.181E-02 -.150E-02 -.190E-02
0.517E+02 -.807E+03 -.326E+03 -.640E+02 0.822E+03 0.369E+03 0.122E+02 -.145E+02 -.436E+02 0.828E-03 -.186E-02 0.296E-02
0.192E+03 -.777E+03 -.358E+02 -.215E+03 0.789E+03 0.438E+02 0.236E+02 -.125E+02 -.790E+01 -.314E-02 -.255E-02 -.803E-03
0.149E+02 -.814E+03 -.317E+02 -.165E+02 0.855E+03 0.388E+02 0.172E+01 -.431E+02 -.735E+01 -.244E-03 0.304E-02 0.353E-03
-.255E+03 -.679E+03 0.243E+03 0.288E+03 0.686E+03 -.260E+03 -.319E+02 -.748E+01 0.161E+02 0.983E-03 -.369E-02 -.457E-02
-----------------------------------------------------------------------------------------------
-.831E+02 0.770E+02 0.360E+02 -.114E-12 -.364E-11 -.568E-13 0.831E+02 -.769E+02 -.359E+02 -.186E-02 -.417E-01 -.165E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51059 7.80327 0.67429 0.002206 0.003957 0.013302
6.51621 9.76073 4.81384 -0.002339 0.003208 0.002831
0.76275 7.79467 2.08404 0.002907 -0.001744 -0.004395
0.76498 9.71679 3.44187 -0.000820 0.010204 -0.001202
6.59545 13.75971 4.77022 0.024849 -0.074145 -0.129935
0.78913 13.61948 3.29703 0.000192 -0.022030 0.064867
6.48804 11.63207 0.72398 0.011478 0.014341 0.001038
6.48302 5.82958 4.79301 0.001630 -0.003371 -0.004463
0.76063 11.61697 2.07889 0.004581 0.008762 0.002459
0.73355 5.80925 3.39841 -0.000617 -0.005240 0.000605
2.66069 16.59046 5.62576 -0.571297 0.631294 0.409135
6.51669 7.81096 6.12454 -0.001045 -0.002880 0.005233
6.50966 9.74806 10.17520 -0.015174 0.002430 0.006188
0.76572 7.84684 7.53174 0.001290 0.004659 -0.016940
0.77284 9.84103 8.81328 0.003477 -0.002709 0.005112
6.53694 13.62026 10.30477 -0.015468 -0.020164 -0.017907
0.80170 13.76072 8.88801 -0.016634 -0.483467 0.179110
6.52643 11.76463 6.06882 -0.013982 -0.001846 -0.007531
6.48281 5.81019 10.21386 0.005101 -0.001116 -0.002564
0.77815 11.82057 7.48004 -0.002948 0.018227 -0.009818
0.73714 5.84211 8.83143 -0.000700 -0.003074 0.003041
2.68005 7.80436 0.67620 0.001477 0.003149 0.012028
2.68554 9.74127 4.80506 -0.000564 0.009625 -0.013057
4.59611 7.81045 2.08478 -0.000385 0.004101 -0.013122
4.60427 9.73594 3.44414 0.003586 0.006056 0.010096
2.67319 13.67669 4.72912 -0.017514 -0.138408 -0.203593
4.64524 13.77033 3.40707 0.056716 -0.177355 -0.004121
2.71881 11.62506 0.75075 -0.007052 0.014542 0.009898
2.64767 5.81896 4.79175 0.001151 0.000343 -0.002540
4.61615 11.70485 2.17932 -0.008124 -0.015951 0.009745
4.56564 5.82415 3.40159 0.005675 -0.006407 0.003223
2.67502 7.79765 6.12148 0.001959 0.001979 0.009482
2.69554 9.75207 10.18256 -0.000298 -0.000141 0.002557
4.59463 7.82248 7.51593 0.001930 -0.001277 -0.006078
4.60173 9.80194 8.79784 -0.003870 0.014921 0.008461
2.71806 13.60668 10.33678 -0.012763 -0.013569 -0.024423
4.60587 13.72221 8.86704 0.030964 -0.025933 0.038581
2.69350 11.72795 6.07267 0.027948 -0.003975 -0.000118
2.65290 5.81129 10.21602 0.009310 -0.007065 -0.005248
4.61015 11.78046 7.48065 0.004709 -0.002427 0.015308
4.56728 5.82926 8.82801 0.002321 -0.004791 0.002147
4.53610 16.78935 8.02989 0.217061 -0.123115 0.231941
2.42619 14.91225 5.76077 0.507570 0.387438 -0.213727
0.86742 14.93441 2.25619 0.009437 -0.006642 -0.006865
2.56620 4.51114 5.85401 0.000348 -0.003229 0.001341
0.64830 4.49813 2.34031 0.000678 -0.002471 -0.003064
2.78695 14.93499 0.50669 0.012542 0.003061 0.001648
0.83853 15.28916 8.45233 -0.003476 0.141358 0.494802
2.56678 4.50716 0.44471 -0.000617 -0.002649 0.002572
0.65247 4.56290 7.73576 -0.000672 0.004160 -0.005540
6.70672 14.96654 5.86411 -0.025898 0.046797 0.100448
4.73879 14.97445 2.24981 -0.041605 0.092291 0.084668
6.39557 4.52549 5.85958 0.001987 -0.002064 -0.000633
4.48350 4.51566 2.33990 0.002252 -0.000280 -0.001297
6.60571 14.95142 0.47223 -0.006940 0.000687 -0.001291
4.56487 15.12621 8.05012 -0.018570 0.021980 -0.030857
6.39809 4.50623 0.44275 0.000989 0.000664 0.001828
4.48139 4.54319 7.74067 0.000068 -0.002137 -0.004675
0.10110 15.05604 1.60884 0.001109 0.002365 0.010979
7.15531 4.44248 6.51198 0.001782 0.000449 -0.000255
1.40662 4.40827 1.68856 0.002996 -0.001988 0.000074
2.01924 15.05026 1.16123 -0.007984 0.001548 0.004797
0.83650 15.87986 7.66954 0.093159 0.343577 -0.658203
7.15644 4.41378 1.09443 0.002850 -0.003103 -0.001311
1.41475 4.46453 7.08782 0.002205 -0.002009 0.001640
7.31474 15.74164 5.82337 0.019537 0.048341 -0.065187
3.95099 15.09256 1.62864 -0.018284 0.000059 -0.006015
3.32423 4.42651 6.50770 0.004450 -0.000664 -0.001268
5.24209 4.42312 1.68868 0.001438 -0.001387 -0.001305
5.84909 15.05324 1.14650 0.013841 0.008480 -0.012791
3.32546 4.41793 1.09634 0.000174 0.000217 -0.000166
5.24231 4.45357 7.08993 0.002458 -0.004141 0.000281
3.38365 19.03708 7.00432 -0.042491 1.279865 0.197123
3.48765 17.41378 6.87997 -0.356512 0.392650 0.898679
6.04971 17.24640 7.82498 -0.001319 0.022795 -0.053280
2.10788 17.28728 4.30198 -1.116166 0.190414 -0.728126
4.13550 17.22621 9.51314 -0.057130 0.025444 0.050177
1.08197 16.78575 6.36687 -0.096860 -0.044347 0.155081
3.34793 20.04123 7.17990 0.034108 -1.355443 -0.228723
4.16289 16.67395 4.90844 1.347622 -1.191683 -0.560888
-----------------------------------------------------------------------------------
total drift: 0.026768 -0.008055 0.094891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6839230589 eV
energy without entropy= -445.6106265316 energy(sigma->0) = -445.65949088
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.719
5 0.704 0.920 0.174 1.798
6 0.712 0.923 0.152 1.787
7 0.727 0.938 0.059 1.723
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.149 1.771
11 0.604 0.928 0.494 2.026
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.702
15 0.723 0.916 0.059 1.699
16 0.719 0.902 0.153 1.773
17 0.708 0.911 0.195 1.815
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.912 0.054 1.693
21 0.706 0.914 0.149 1.770
22 0.725 0.924 0.057 1.706
23 0.723 0.932 0.062 1.717
24 0.725 0.924 0.057 1.705
25 0.723 0.933 0.063 1.719
26 0.708 0.928 0.178 1.813
27 0.712 0.901 0.152 1.765
28 0.726 0.938 0.059 1.723
29 0.706 0.915 0.148 1.770
30 0.729 0.922 0.057 1.708
31 0.707 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.904 0.154 1.777
37 0.707 0.900 0.175 1.783
38 0.727 0.923 0.056 1.706
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.957 0.486 2.074
43 1.247 2.946 0.006 4.199
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 1.237 2.980 0.008 4.225
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.242 2.951 0.009 4.203
52 1.246 2.943 0.009 4.198
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 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 0.139 0.006 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.148
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.122 0.006 0.000 0.128
74 1.014 2.078 0.007 3.099
75 1.474 3.750 0.006 5.230
76 1.473 3.764 0.006 5.243
77 1.474 3.748 0.006 5.229
78 1.471 3.745 0.003 5.220
79 1.472 3.723 0.006 5.201
80 1.479 3.732 0.005 5.216
--------------------------------------------------
tot 61.81 110.41 5.09 177.31
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 820.265
User time (sec): 818.418
System time (sec): 1.848
Elapsed time (sec): 820.307
Maximum memory used (kb): 1584048.
Average memory used (kb): N/A
Minor page faults: 170528
Major page faults: 0
Voluntary context switches: 8542