iterations/neb0_image09_iter46_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 18:31:39
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 2.38 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.38
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 1.63 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 18 2.38 38 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 0.588 0.663 0.745- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.338 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 0.605 0.780- 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 0.539- 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 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 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 1.00
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 0.763 0.595 0.106- 55 1.01
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 0.96
74 0.443 0.689 0.646- 42 1.68 11 1.73
75 0.785 0.681 0.719- 42 1.59
76 0.266 0.683 0.392- 11 1.63
77 0.546 0.679 0.885- 42 1.60
78 0.141 0.662 0.586- 11 1.77
79 0.437 0.791 0.660- 73 0.96
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)
0.849596490 0.307942770 0.062589360
0.850225350 0.385263540 0.444352640
0.099529750 0.307640410 0.192567770
0.099696000 0.383587650 0.317823670
0.860077060 0.542763300 0.439673460
0.104324840 0.537929840 0.305239930
0.848322530 0.458939470 0.066326040
0.845893970 0.229974220 0.442239490
0.099621340 0.458716410 0.192726780
0.095640260 0.229194300 0.313640980
0.351322700 0.659404780 0.517839190
0.850095340 0.308198770 0.565182820
0.849600520 0.384571880 0.938828290
0.099895150 0.309575560 0.694619570
0.100660470 0.388262370 0.812977540
0.852286360 0.537590160 0.951080870
0.103405560 0.543427010 0.820619830
0.851185030 0.464290340 0.560463610
0.845962030 0.229283560 0.942574880
0.101286570 0.466798330 0.690480880
0.096164510 0.230470770 0.814960780
0.349553390 0.307976960 0.062680620
0.350011150 0.385350810 0.443867970
0.599603900 0.308118730 0.192479970
0.600536470 0.384001230 0.318297680
0.353065820 0.541146720 0.434519450
0.607854120 0.541565290 0.311008260
0.353555380 0.458843380 0.068772920
0.345533560 0.229720930 0.442074430
0.602621870 0.460762710 0.198603850
0.595812760 0.229697690 0.313871160
0.349118060 0.308082540 0.564658680
0.350946520 0.384811210 0.939717480
0.599387520 0.308720030 0.693572520
0.600047770 0.386805030 0.812347060
0.353755750 0.537103880 0.953418600
0.600873090 0.541694860 0.818802850
0.351494020 0.464420020 0.560239490
0.346225770 0.229274030 0.942705850
0.601239960 0.465036860 0.690878880
0.595995460 0.229981700 0.814605620
0.588254430 0.662859730 0.745156670
0.337849540 0.592202300 0.523688290
0.112958850 0.589470750 0.208392330
0.334893640 0.178167940 0.540367120
0.084596580 0.177461130 0.215910310
0.364042370 0.589355820 0.046844070
0.109596590 0.604512560 0.780310770
0.334867340 0.177779750 0.041071520
0.084968410 0.179954850 0.713855730
0.874986190 0.590881000 0.539460510
0.616673260 0.591397040 0.210046510
0.834632380 0.178527650 0.540765110
0.585027400 0.178063590 0.215849450
0.861297450 0.590057590 0.044202840
0.595188740 0.597260170 0.744204380
0.834882150 0.177779530 0.040903600
0.584800350 0.179187130 0.714291710
0.012664410 0.594330570 0.149034950
0.933757610 0.175302270 0.600996950
0.183574980 0.173891710 0.155800670
0.263651150 0.594158580 0.106761010
0.110433800 0.625811880 0.703080450
0.933874430 0.174079690 0.100976020
0.184517480 0.176043910 0.654164350
0.950503340 0.622315170 0.531556480
0.514868360 0.595590450 0.151772050
0.433920270 0.174722240 0.600566950
0.683997460 0.174425760 0.155745380
0.762503700 0.594659060 0.105647330
0.433836250 0.174245030 0.101210170
0.684105690 0.175598340 0.654290290
0.438277440 0.753108870 0.653074690
0.443065920 0.689182290 0.646194220
0.784606460 0.680619500 0.719486380
0.265660110 0.682775160 0.391927350
0.545989190 0.679260280 0.884518250
0.141125450 0.661996290 0.585724430
0.436630030 0.791092430 0.659594720
0.552939310 0.659366190 0.452875640
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)
0.84959649 0.30794277 0.06258936
0.85022535 0.38526354 0.44435264
0.09952975 0.30764041 0.19256777
0.09969600 0.38358765 0.31782367
0.86007706 0.54276330 0.43967346
0.10432484 0.53792984 0.30523993
0.84832253 0.45893947 0.06632604
0.84589397 0.22997422 0.44223949
0.09962134 0.45871641 0.19272678
0.09564026 0.22919430 0.31364098
0.35132270 0.65940478 0.51783919
0.85009534 0.30819877 0.56518282
0.84960052 0.38457188 0.93882829
0.09989515 0.30957556 0.69461957
0.10066047 0.38826237 0.81297754
0.85228636 0.53759016 0.95108087
0.10340556 0.54342701 0.82061983
0.85118503 0.46429034 0.56046361
0.84596203 0.22928356 0.94257488
0.10128657 0.46679833 0.69048088
0.09616451 0.23047077 0.81496078
0.34955339 0.30797696 0.06268062
0.35001115 0.38535081 0.44386797
0.59960390 0.30811873 0.19247997
0.60053647 0.38400123 0.31829768
0.35306582 0.54114672 0.43451945
0.60785412 0.54156529 0.31100826
0.35355538 0.45884338 0.06877292
0.34553356 0.22972093 0.44207443
0.60262187 0.46076271 0.19860385
0.59581276 0.22969769 0.31387116
0.34911806 0.30808254 0.56465868
0.35094652 0.38481121 0.93971748
0.59938752 0.30872003 0.69357252
0.60004777 0.38680503 0.81234706
0.35375575 0.53710388 0.95341860
0.60087309 0.54169486 0.81880285
0.35149402 0.46442002 0.56023949
0.34622577 0.22927403 0.94270585
0.60123996 0.46503686 0.69087888
0.59599546 0.22998170 0.81460562
0.58825443 0.66285973 0.74515667
0.33784954 0.59220230 0.52368829
0.11295885 0.58947075 0.20839233
0.33489364 0.17816794 0.54036712
0.08459658 0.17746113 0.21591031
0.36404237 0.58935582 0.04684407
0.10959659 0.60451256 0.78031077
0.33486734 0.17777975 0.04107152
0.08496841 0.17995485 0.71385573
0.87498619 0.59088100 0.53946051
0.61667326 0.59139704 0.21004651
0.83463238 0.17852765 0.54076511
0.58502740 0.17806359 0.21584945
0.86129745 0.59005759 0.04420284
0.59518874 0.59726017 0.74420438
0.83488215 0.17777953 0.04090360
0.58480035 0.17918713 0.71429171
0.01266441 0.59433057 0.14903495
0.93375761 0.17530227 0.60099695
0.18357498 0.17389171 0.15580067
0.26365115 0.59415858 0.10676101
0.11043380 0.62581188 0.70308045
0.93387443 0.17407969 0.10097602
0.18451748 0.17604391 0.65416435
0.95050334 0.62231517 0.53155648
0.51486836 0.59559045 0.15177205
0.43392027 0.17472224 0.60056695
0.68399746 0.17442576 0.15574538
0.76250370 0.59465906 0.10564733
0.43383625 0.17424503 0.10121017
0.68410569 0.17559834 0.65429029
0.43827744 0.75310887 0.65307469
0.44306592 0.68918229 0.64619422
0.78460646 0.68061950 0.71948638
0.26566011 0.68277516 0.39192735
0.54598919 0.67926028 0.88451825
0.14112545 0.66199629 0.58572443
0.43663003 0.79109243 0.65959472
0.55293931 0.65936619 0.45287564
position of ions in cartesian coordinates (Angst):
6.51054286 7.79902018 0.67829717
6.51536188 9.75726147 4.81556509
0.76270643 7.79136255 2.08690699
0.76398042 9.71481754 3.44433775
6.59085652 13.74613189 4.76485560
0.79945168 13.62371871 3.30796448
6.50078038 11.62319281 0.71879254
6.48217008 5.82437309 4.79266434
0.76340829 11.61754354 2.08863022
0.73290088 5.80462068 3.39900885
2.69222098 16.70021734 5.61195794
6.51436560 7.80550369 6.12503317
6.51057374 9.73974435 10.17432627
0.76550652 7.84037255 7.52777288
0.77137125 9.83321044 8.81044898
6.53115561 13.61511591 10.30711067
0.79240715 13.76294114 8.89327046
6.52271600 11.75871001 6.07388986
6.48269163 5.80688130 10.21492904
0.77616911 11.82222787 7.48292082
0.73691826 5.83694882 8.83194186
2.67866258 7.79988608 0.67928618
2.68217044 9.75947168 4.81031260
4.59482465 7.80347658 2.08595548
4.60197102 9.72529195 3.44947472
2.70557869 13.70519006 4.70900025
4.65804691 13.71579085 3.37047738
2.70933023 11.62075921 0.74531001
2.64785822 5.81795822 4.79087554
4.61795165 11.66936855 2.15232156
4.56577276 5.81736964 3.40150337
2.67532661 7.80256002 6.11935293
2.68933828 9.74580567 10.18396266
4.59316650 7.81870522 7.51642573
4.59822607 9.79630155 8.80361630
2.71086569 13.60280029 10.33244526
4.60455058 13.71907236 8.87357937
2.69353382 11.76199431 6.07146102
2.65316270 5.80663994 10.21634840
4.60736194 11.77761652 7.48723405
4.56717281 5.82456253 8.82809290
4.50785252 16.78771809 8.07545657
2.58897481 14.99823389 5.67534616
0.86561496 14.92905411 2.25840186
2.56632345 4.51231688 5.85609897
0.64827205 4.49441607 2.33987617
2.78969309 14.92614337 0.50766137
0.83984963 15.31000600 8.45643070
2.56612191 4.50248550 0.44510274
0.65112142 4.55757252 7.73624015
6.70510667 14.96477038 5.84627381
4.72562886 14.97783971 2.27632864
6.39587139 4.52142697 5.86041210
4.48312347 4.50967409 2.33921661
6.60020849 14.94391654 0.47903767
4.56099083 15.12633052 8.06513636
6.39778540 4.50247993 0.44328295
4.48138356 4.53812909 7.74096498
0.09704864 15.05213488 1.61513050
7.15547794 4.43974035 6.51316021
1.40675343 4.40401623 1.68845237
2.02038513 15.04777903 1.15699682
0.84626525 15.84943684 7.61946564
7.15637314 4.40877704 1.09430338
1.41397590 4.45852327 7.08934914
7.28380214 15.76087846 5.76061578
3.94548773 15.08404285 1.64479317
3.32517442 4.42505039 6.50850018
5.24154094 4.41754168 1.68785318
5.84314210 15.06045429 1.14492758
3.32453057 4.41296448 1.09684093
5.24237031 4.44723868 7.09071399
3.35856385 19.07338586 7.07754021
3.39525845 17.45436851 7.00297477
6.01251776 17.23750558 7.79726097
2.03577999 17.29210026 4.24741859
4.18396976 17.20308170 9.58575425
1.08145844 16.76585044 6.34764794
3.34593958 20.03536510 7.14819948
4.23722923 16.69924000 4.90793106
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2353
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) : 0.2097594E+04 (-0.1161212E+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 = 24126.35443635
-Hartree energ DENC = -38299.34943362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30254115
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00309271
eigenvalues EBANDS = -539.80363221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.59435727 eV
energy without entropy = 2097.59126456 energy(sigma->0) = 2097.59332637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240496E+04 (-0.2150528E+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 = 24126.35443635
-Hartree energ DENC = -38299.34943362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30254115
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01446291
eigenvalues EBANDS = -2780.31079852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90143885 eV
energy without entropy = -142.91590175 energy(sigma->0) = -142.90625982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3233662E+03 (-0.3199935E+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 = 24126.35443635
-Hartree energ DENC = -38299.34943362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30254115
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01518944
eigenvalues EBANDS = -3103.64734515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.26763782 eV
energy without entropy = -466.25244838 energy(sigma->0) = -466.26257467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1298353E+02 (-0.1293116E+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 = 24126.35443635
-Hartree energ DENC = -38299.34943362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30254115
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01587603
eigenvalues EBANDS = -3116.63018826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.25116751 eV
energy without entropy = -479.23529148 energy(sigma->0) = -479.24587550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4666194E+00 (-0.4663505E+00)
number of electron 325.9999826 magnetization
augmentation part 12.2125697 magnetization
Broyden mixing:
rms(total) = 0.42739E+01 rms(broyden)= 0.42705E+01
rms(prec ) = 0.44573E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38299.34943362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.30254115
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01591440
eigenvalues EBANDS = -3117.09676930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.71778693 eV
energy without entropy = -479.70187253 energy(sigma->0) = -479.71248213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3257011E+02 (-0.1427336E+02)
number of electron 325.9999858 magnetization
augmentation part 9.4585481 magnetization
Broyden mixing:
rms(total) = 0.27133E+01 rms(broyden)= 0.27114E+01
rms(prec ) = 0.27741E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38705.16791512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55662360
PAW double counting = 19905.69390186 -19236.72485076
entropy T*S EENTRO = 0.00998783
eigenvalues EBANDS = -2698.75173540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14767743 eV
energy without entropy = -447.15766526 energy(sigma->0) = -447.15100670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1912914E+01 (-0.7477447E+01)
number of electron 325.9999864 magnetization
augmentation part 9.1122066 magnetization
Broyden mixing:
rms(total) = 0.13658E+01 rms(broyden)= 0.13640E+01
rms(prec ) = 0.14328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9945
1.1958 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38760.97507398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.59790700
PAW double counting = 26900.19939708 -26231.28032305
entropy T*S EENTRO = -0.01483484
eigenvalues EBANDS = -2648.82397427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.06059150 eV
energy without entropy = -449.04575666 energy(sigma->0) = -449.05564655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.2807316E+01 (-0.8030930E+00)
number of electron 325.9999862 magnetization
augmentation part 9.0909599 magnetization
Broyden mixing:
rms(total) = 0.86249E+00 rms(broyden)= 0.86073E+00
rms(prec ) = 0.91561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0515
1.4562 1.1609 0.5373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38768.87838022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.14687089
PAW double counting = 30833.24624216 -30163.91365318
entropy T*S EENTRO = -0.02321112
eigenvalues EBANDS = -2641.06745453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25327544 eV
energy without entropy = -446.23006432 energy(sigma->0) = -446.24553840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5652778E+00 (-0.1489870E+01)
number of electron 325.9999859 magnetization
augmentation part 9.4170460 magnetization
Broyden mixing:
rms(total) = 0.48488E+00 rms(broyden)= 0.48195E+00
rms(prec ) = 0.56242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.1853 0.9657 0.9657 0.4543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38788.31290998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.82562657
PAW double counting = 33172.41450810 -32502.95657069
entropy T*S EENTRO = -0.00683871
eigenvalues EBANDS = -2624.01867911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.81855326 eV
energy without entropy = -446.81171455 energy(sigma->0) = -446.81627369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.8213755E+00 (-0.6003806E-01)
number of electron 325.9999859 magnetization
augmentation part 9.2097634 magnetization
Broyden mixing:
rms(total) = 0.32297E+00 rms(broyden)= 0.32063E+00
rms(prec ) = 0.35562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
2.2615 1.0798 1.0798 0.8556 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38814.98632897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59421862
PAW double counting = 34959.47898074 -34290.27245445
entropy T*S EENTRO = -0.05159116
eigenvalues EBANDS = -2598.99631312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99717779 eV
energy without entropy = -445.94558662 energy(sigma->0) = -445.97998073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1185706E+00 (-0.2386371E+00)
number of electron 325.9999861 magnetization
augmentation part 9.3296243 magnetization
Broyden mixing:
rms(total) = 0.41039E+00 rms(broyden)= 0.40798E+00
rms(prec ) = 0.47914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
2.3080 1.4844 0.9502 0.9502 0.5495 0.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38820.48800152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04509151
PAW double counting = 35022.05154504 -34352.79327424
entropy T*S EENTRO = 0.01279503
eigenvalues EBANDS = -2594.18021475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11574836 eV
energy without entropy = -446.12854339 energy(sigma->0) = -446.12001337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1040410E+00 (-0.2119692E+00)
number of electron 325.9999861 magnetization
augmentation part 9.1356816 magnetization
Broyden mixing:
rms(total) = 0.31772E+00 rms(broyden)= 0.31441E+00
rms(prec ) = 0.35842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
2.3513 2.3513 0.9702 0.9702 0.9498 0.5123 0.3124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38819.08681582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23791821
PAW double counting = 35023.78987660 -34354.49067233
entropy T*S EENTRO = -0.04787678
eigenvalues EBANDS = -2595.65044784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01170740 eV
energy without entropy = -445.96383062 energy(sigma->0) = -445.99574847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.4246629E-01 (-0.1749669E+00)
number of electron 325.9999861 magnetization
augmentation part 9.3335014 magnetization
Broyden mixing:
rms(total) = 0.36838E+00 rms(broyden)= 0.36609E+00
rms(prec ) = 0.42601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
2.4095 2.4095 0.9679 0.9679 0.9298 0.6477 0.4673 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38816.59982140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96330950
PAW double counting = 34697.51389563 -34028.04987800
entropy T*S EENTRO = -0.01301490
eigenvalues EBANDS = -2598.10497508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05417369 eV
energy without entropy = -446.04115879 energy(sigma->0) = -446.04983539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.9876082E-01 (-0.2999809E-01)
number of electron 325.9999860 magnetization
augmentation part 9.2485033 magnetization
Broyden mixing:
rms(total) = 0.38791E-01 rms(broyden)= 0.33960E-01
rms(prec ) = 0.40822E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
2.4700 2.4700 1.1093 0.9704 0.9704 0.6938 0.6938 0.4776 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38815.71795988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06124971
PAW double counting = 34694.77048197 -34025.30418793
entropy T*S EENTRO = -0.07564011
eigenvalues EBANDS = -2598.92566719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95541287 eV
energy without entropy = -445.87977276 energy(sigma->0) = -445.93019950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8756609E-02 (-0.2236940E-02)
number of electron 325.9999860 magnetization
augmentation part 9.2349911 magnetization
Broyden mixing:
rms(total) = 0.36267E-01 rms(broyden)= 0.35520E-01
rms(prec ) = 0.40653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
2.5824 2.5824 1.1983 0.8531 0.8531 0.8488 0.8488 0.6375 0.4777 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38816.02936053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11200659
PAW double counting = 34695.71999567 -34026.25150489
entropy T*S EENTRO = -0.07909649
eigenvalues EBANDS = -2598.67252039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96416948 eV
energy without entropy = -445.88507298 energy(sigma->0) = -445.93780398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1404312E-02 (-0.5200273E-03)
number of electron 325.9999860 magnetization
augmentation part 9.2443282 magnetization
Broyden mixing:
rms(total) = 0.16805E-01 rms(broyden)= 0.16697E-01
rms(prec ) = 0.21382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
2.8817 2.3175 1.6785 0.9819 0.9819 0.8817 0.6972 0.6972 0.5960 0.4711
0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38816.08115672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13947936
PAW double counting = 34658.89895774 -33989.42071821
entropy T*S EENTRO = -0.07810676
eigenvalues EBANDS = -2598.66033977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96557379 eV
energy without entropy = -445.88746703 energy(sigma->0) = -445.93953820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1941951E-02 (-0.2325090E-03)
number of electron 325.9999860 magnetization
augmentation part 9.2325432 magnetization
Broyden mixing:
rms(total) = 0.20837E-01 rms(broyden)= 0.20703E-01
rms(prec ) = 0.24471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
2.9877 2.2377 2.2377 0.8465 0.8465 0.9344 0.9344 0.7640 0.7640 0.5726
0.4805 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38816.21491200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18453713
PAW double counting = 34655.83021328 -33986.35935845
entropy T*S EENTRO = -0.07878747
eigenvalues EBANDS = -2598.56551879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96751574 eV
energy without entropy = -445.88872828 energy(sigma->0) = -445.94125325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2640127E-02 (-0.3460463E-03)
number of electron 325.9999860 magnetization
augmentation part 9.2446976 magnetization
Broyden mixing:
rms(total) = 0.30469E-01 rms(broyden)= 0.30287E-01
rms(prec ) = 0.35744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
3.3432 2.3340 2.0723 1.3092 0.9395 0.9395 0.9430 0.9430 0.7107 0.7107
0.6156 0.4800 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38816.03979617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18097970
PAW double counting = 34644.63621353 -33975.16921310
entropy T*S EENTRO = -0.07821233
eigenvalues EBANDS = -2598.73643807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97015587 eV
energy without entropy = -445.89194354 energy(sigma->0) = -445.94408509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2645974E-02 (-0.5076524E-03)
number of electron 325.9999860 magnetization
augmentation part 9.2282411 magnetization
Broyden mixing:
rms(total) = 0.38436E-01 rms(broyden)= 0.38159E-01
rms(prec ) = 0.44019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
3.1632 2.5571 2.5571 1.5927 0.9176 0.9176 0.9971 0.9971 0.7611 0.7611
0.6020 0.6020 0.4860 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38815.28443507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17004535
PAW double counting = 34632.32836270 -33962.85735560
entropy T*S EENTRO = -0.07817077
eigenvalues EBANDS = -2599.48755902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97280184 eV
energy without entropy = -445.89463108 energy(sigma->0) = -445.94674492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9643409E-03 (-0.9968094E-04)
number of electron 325.9999860 magnetization
augmentation part 9.2372862 magnetization
Broyden mixing:
rms(total) = 0.98424E-02 rms(broyden)= 0.97494E-02
rms(prec ) = 0.11097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
3.7669 2.7587 2.3151 1.9707 0.9700 0.9700 1.0216 1.0216 0.7719 0.7719
0.2927 0.6966 0.6966 0.4839 0.5634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38815.07954263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16193317
PAW double counting = 34637.46455218 -33967.99262026
entropy T*S EENTRO = -0.07821189
eigenvalues EBANDS = -2599.68618733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97376618 eV
energy without entropy = -445.89555429 energy(sigma->0) = -445.94769555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1114248E-02 (-0.5303744E-04)
number of electron 325.9999860 magnetization
augmentation part 9.2393864 magnetization
Broyden mixing:
rms(total) = 0.28663E-02 rms(broyden)= 0.27458E-02
rms(prec ) = 0.31194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
4.8867 2.7020 2.3473 1.7383 1.1345 1.1345 1.0242 1.0242 0.7984 0.7984
0.2927 0.7492 0.7492 0.6905 0.4847 0.5526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38815.02418121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16752893
PAW double counting = 34636.90629291 -33967.43413016
entropy T*S EENTRO = -0.07836278
eigenvalues EBANDS = -2599.74833869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97488043 eV
energy without entropy = -445.89651765 energy(sigma->0) = -445.94875951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5285572E-03 (-0.2223450E-04)
number of electron 325.9999860 magnetization
augmentation part 9.2397046 magnetization
Broyden mixing:
rms(total) = 0.81251E-02 rms(broyden)= 0.80911E-02
rms(prec ) = 0.92193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
5.1285 2.8949 2.3972 1.6756 1.1701 1.1701 0.9189 0.9189 0.8862 0.8862
0.2927 0.7955 0.7955 0.7228 0.7228 0.4847 0.5594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38815.05404536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17299930
PAW double counting = 34639.49810785 -33970.02822626
entropy T*S EENTRO = -0.07849265
eigenvalues EBANDS = -2599.72206244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97540899 eV
energy without entropy = -445.89691634 energy(sigma->0) = -445.94924477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.2089507E-03 (-0.5026917E-05)
number of electron 325.9999860 magnetization
augmentation part 9.2390665 magnetization
Broyden mixing:
rms(total) = 0.35696E-02 rms(broyden)= 0.35640E-02
rms(prec ) = 0.40165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
5.8410 2.7818 2.2724 1.8022 1.8022 1.0614 1.0614 0.9446 0.9446 0.8229
0.8229 0.8412 0.8412 0.2927 0.6910 0.6910 0.4848 0.5523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38814.95306139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16925169
PAW double counting = 34641.34472210 -33971.87410795
entropy T*S EENTRO = -0.07853819
eigenvalues EBANDS = -2599.82019476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97561794 eV
energy without entropy = -445.89707975 energy(sigma->0) = -445.94943854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1752699E-03 (-0.5218584E-05)
number of electron 325.9999860 magnetization
augmentation part 9.2388328 magnetization
Broyden mixing:
rms(total) = 0.11319E-02 rms(broyden)= 0.11139E-02
rms(prec ) = 0.13041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4010
6.2554 2.9619 2.3364 2.3364 1.3495 1.3495 1.0421 1.0421 0.9637 0.9637
0.8170 0.8170 0.2927 0.8442 0.7510 0.7510 0.7035 0.4847 0.5569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38814.89452018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16741224
PAW double counting = 34640.26194061 -33970.79122305
entropy T*S EENTRO = -0.07855509
eigenvalues EBANDS = -2599.87715830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97579321 eV
energy without entropy = -445.89723812 energy(sigma->0) = -445.94960818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1623759E-03 (-0.1531732E-05)
number of electron 325.9999860 magnetization
augmentation part 9.2381204 magnetization
Broyden mixing:
rms(total) = 0.16740E-02 rms(broyden)= 0.16584E-02
rms(prec ) = 0.19465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
7.0803 3.1050 2.5439 2.5439 1.3652 1.3652 1.0734 1.0734 0.9750 0.9750
0.8201 0.8201 0.2927 0.8914 0.7931 0.7931 0.4848 0.7254 0.6954 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38814.88811101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16879939
PAW double counting = 34642.25771771 -33972.78752496
entropy T*S EENTRO = -0.07852782
eigenvalues EBANDS = -2599.88461946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97595559 eV
energy without entropy = -445.89742777 energy(sigma->0) = -445.94977965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.8430441E-04 (-0.8569174E-06)
number of electron 325.9999860 magnetization
augmentation part 9.2382451 magnetization
Broyden mixing:
rms(total) = 0.68539E-03 rms(broyden)= 0.68432E-03
rms(prec ) = 0.80340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
7.1618 3.3214 2.5150 2.4284 1.4561 1.0091 1.0091 1.1976 1.1976 0.9787
0.9787 0.2927 0.8313 0.8313 0.7999 0.7999 0.8607 0.7091 0.7091 0.4848
0.5549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38814.87822646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16901908
PAW double counting = 34642.56576060 -33973.09560986
entropy T*S EENTRO = -0.07851603
eigenvalues EBANDS = -2599.89477778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97603989 eV
energy without entropy = -445.89752386 energy(sigma->0) = -445.94986788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2298973E-04 (-0.2426343E-06)
number of electron 325.9999860 magnetization
augmentation part 9.2386497 magnetization
Broyden mixing:
rms(total) = 0.82398E-03 rms(broyden)= 0.81567E-03
rms(prec ) = 0.93938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
7.3892 3.2936 2.6340 2.6340 1.8390 1.8390 1.0777 1.0777 1.1046 1.1046
0.9984 0.9984 0.2927 0.8242 0.8242 0.8020 0.8020 0.4848 0.5553 0.7957
0.7013 0.7013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38814.87364280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16873988
PAW double counting = 34642.53886971 -33973.06880362
entropy T*S EENTRO = -0.07850949
eigenvalues EBANDS = -2599.89902712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97606288 eV
energy without entropy = -445.89755339 energy(sigma->0) = -445.94989305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3523399E-04 (-0.4309565E-06)
number of electron 325.9999860 magnetization
augmentation part 9.2384863 magnetization
Broyden mixing:
rms(total) = 0.40323E-03 rms(broyden)= 0.39951E-03
rms(prec ) = 0.43345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
7.5820 3.8493 2.7381 2.2253 2.2253 1.6576 1.0179 1.0179 1.1469 1.1469
0.9723 0.9723 0.2927 0.8258 0.8258 0.9050 0.9050 0.7937 0.7937 0.4848
0.5553 0.7063 0.7063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38814.84975641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16814722
PAW double counting = 34641.74176762 -33972.27174177
entropy T*S EENTRO = -0.07851499
eigenvalues EBANDS = -2599.92231034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97609811 eV
energy without entropy = -445.89758312 energy(sigma->0) = -445.94992645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1033087E-04 (-0.1042775E-06)
number of electron 325.9999860 magnetization
augmentation part 9.2384139 magnetization
Broyden mixing:
rms(total) = 0.46597E-03 rms(broyden)= 0.46540E-03
rms(prec ) = 0.52069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
7.6694 4.0938 2.8814 2.3830 2.3830 1.1826 1.1826 1.0115 1.0115 1.3482
0.9964 0.9964 0.2927 0.8256 0.8256 1.0122 1.0122 0.8127 0.8127 0.4848
0.5553 0.8105 0.7023 0.7023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38814.85374336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16867751
PAW double counting = 34642.13444715 -33972.66458374
entropy T*S EENTRO = -0.07851903
eigenvalues EBANDS = -2599.91869754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97610844 eV
energy without entropy = -445.89758942 energy(sigma->0) = -445.94993544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5397735E-05 (-0.1225797E-06)
number of electron 325.9999860 magnetization
augmentation part 9.2384139 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24126.35443635
-Hartree energ DENC = -38814.85591554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16902633
PAW double counting = 34642.23089130 -33972.76103642
entropy T*S EENTRO = -0.07852258
eigenvalues EBANDS = -2599.91686749
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97611384 eV
energy without entropy = -445.89759127 energy(sigma->0) = -445.94993965
--------------------------------------------------------------------------------------------------------
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 -89.9374 2 -89.9408 3 -89.9304 4 -89.9199 5 -90.0711
6 -90.0825 7 -89.8131 8 -90.2808 9 -89.8027 10 -90.2730
11 -89.7675 12 -89.9016 13 -89.9400 14 -89.9294 15 -90.0252
16 -90.2426 17 -90.2016 18 -89.9175 19 -90.2659 20 -89.9829
21 -90.2809 22 -89.9351 23 -89.9465 24 -89.9358 25 -89.9121
26 -89.9840 27 -90.1466 28 -89.8110 29 -90.2832 30 -89.8352
31 -90.2755 32 -89.9032 33 -89.9459 34 -89.9138 35 -89.9896
36 -90.2155 37 -90.3211 38 -89.9170 39 -90.2659 40 -89.9787
41 -90.2780 42 -90.0103 43 -76.0493 44 -76.8436 45 -77.0521
46 -77.0527 47 -76.8105 48 -76.2916 49 -77.0538 50 -77.0613
51 -76.3812 52 -76.8319 53 -77.0454 54 -77.0524 55 -76.8459
56 -76.5626 57 -77.0554 58 -77.0503 59 -40.0378 60 -40.3627
61 -40.3908 62 -39.9368 63 -39.4625 64 -40.3888 65 -40.3658
66 -39.9204 67 -40.0135 68 -40.3726 69 -40.3880 70 -39.9483
71 -40.3892 72 -40.3596 73 -37.6498 74 -67.8913 75 -80.1949
76 -79.4109 77 -80.2435 78 -79.6959 79 -77.7978 80 -79.1273
E-fermi : -0.9615 XC(G=0): -5.5296 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6547 2.00000
2 -24.1434 2.00000
3 -24.0157 2.00000
4 -23.3625 2.00000
5 -22.8892 2.00000
6 -22.1280 2.00000
7 -21.7927 2.00000
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14 -21.0944 2.00000
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17 -20.7645 2.00000
18 -20.6366 2.00000
19 -20.5674 2.00000
20 -20.5013 2.00000
21 -20.4195 2.00000
22 -20.0330 2.00000
23 -14.8581 2.00000
24 -12.4424 2.00000
25 -11.7494 2.00000
26 -11.4386 2.00000
27 -11.3701 2.00000
28 -11.0116 2.00000
29 -10.9502 2.00000
30 -10.8174 2.00000
31 -10.6390 2.00000
32 -10.4898 2.00000
33 -10.4808 2.00000
34 -10.3719 2.00000
35 -10.3581 2.00000
36 -10.2465 2.00000
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38 -10.1360 2.00000
39 -10.1209 2.00000
40 -10.0691 2.00000
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51 -8.8959 2.00000
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55 -8.3540 2.00000
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63 -7.4906 2.00000
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70 -6.9182 2.00000
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81 -5.9031 2.00000
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95 -5.0513 2.00000
96 -4.9703 2.00000
97 -4.9318 2.00000
98 -4.8492 2.00000
99 -4.8222 2.00000
100 -4.8031 2.00000
101 -4.7837 2.00000
102 -4.7244 2.00000
103 -4.7214 2.00000
104 -4.6726 2.00000
105 -4.6684 2.00000
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108 -4.5230 2.00000
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110 -4.4816 2.00000
111 -4.4415 2.00000
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113 -4.2791 2.00000
114 -4.2100 2.00000
115 -4.2000 2.00000
116 -4.1843 2.00000
117 -4.1309 2.00000
118 -4.1206 2.00000
119 -4.0624 2.00000
120 -3.9902 2.00000
121 -3.9520 2.00000
122 -3.8806 2.00000
123 -3.8281 2.00000
124 -3.7949 2.00000
125 -3.7335 2.00000
126 -3.6854 2.00000
127 -3.6159 2.00000
128 -3.6065 2.00000
129 -3.5660 2.00000
130 -3.5623 2.00000
131 -3.5389 2.00000
132 -3.4797 2.00000
133 -3.3828 2.00000
134 -3.2915 2.00000
135 -3.2345 2.00000
136 -3.2175 2.00000
137 -2.9189 2.00000
138 -2.6868 2.00000
139 -2.6782 2.00000
140 -2.6148 2.00000
141 -2.5084 2.00000
142 -2.4331 2.00000
143 -2.4158 2.00000
144 -2.3779 2.00000
145 -2.3732 2.00000
146 -2.3226 2.00000
147 -2.3033 2.00000
148 -2.2950 2.00000
149 -2.2646 2.00000
150 -2.1593 2.00000
151 -2.0790 2.00000
152 -2.0458 2.00000
153 -2.0316 2.00000
154 -2.0245 2.00000
155 -1.9864 2.00000
156 -1.9139 2.00000
157 -1.8537 2.00000
158 -1.7462 2.00000
159 -1.6571 2.00001
160 -1.5242 2.00051
161 -1.0970 1.90377
162 -1.0018 1.33360
163 -0.9840 1.18971
164 -0.6621 -0.05557
165 0.2269 -0.00000
166 0.5532 -0.00000
167 0.5593 -0.00000
168 0.6200 -0.00000
169 0.6209 -0.00000
170 0.6288 -0.00000
171 0.8076 -0.00000
172 0.8408 -0.00000
173 0.8882 -0.00000
174 0.9013 -0.00000
175 0.9965 -0.00000
176 1.0939 -0.00000
177 1.1483 -0.00000
178 1.2824 -0.00000
179 1.5278 -0.00000
180 1.5379 -0.00000
181 1.6317 -0.00000
182 1.6475 -0.00000
183 1.9795 -0.00000
184 1.9924 -0.00000
185 2.0506 -0.00000
186 2.1352 -0.00000
187 2.1891 -0.00000
188 2.2297 -0.00000
189 2.3165 -0.00000
190 2.3540 -0.00000
191 2.3823 -0.00000
192 2.4006 -0.00000
193 2.4532 -0.00000
194 2.4902 -0.00000
195 2.5447 -0.00000
196 2.7087 -0.00000
197 2.7240 -0.00000
198 2.7697 -0.00000
199 2.9164 -0.00000
200 2.9938 -0.00000
201 3.0902 -0.00000
202 3.1018 -0.00000
203 3.1098 -0.00000
204 3.1443 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6538 2.00000
2 -24.1425 2.00000
3 -24.0155 2.00000
4 -23.3631 2.00000
5 -22.8877 2.00000
6 -22.1270 2.00000
7 -21.6366 2.00000
8 -21.6337 2.00000
9 -21.6032 2.00000
10 -21.6007 2.00000
11 -21.5102 2.00000
12 -21.4912 2.00000
13 -20.9449 2.00000
14 -20.9427 2.00000
15 -20.9059 2.00000
16 -20.9029 2.00000
17 -20.6709 2.00000
18 -20.6626 2.00000
19 -20.6331 2.00000
20 -20.5538 2.00000
21 -20.4281 2.00000
22 -20.0330 2.00000
23 -14.8571 2.00000
24 -11.9144 2.00000
25 -11.9065 2.00000
26 -11.2719 2.00000
27 -11.2578 2.00000
28 -11.0283 2.00000
29 -11.0211 2.00000
30 -10.9076 2.00000
31 -10.8994 2.00000
32 -10.7280 2.00000
33 -10.7094 2.00000
34 -10.5942 2.00000
35 -10.5607 2.00000
36 -10.3799 2.00000
37 -10.3734 2.00000
38 -10.3389 2.00000
39 -10.3338 2.00000
40 -9.7889 2.00000
41 -9.7598 2.00000
42 -9.6515 2.00000
43 -9.6417 2.00000
44 -9.5908 2.00000
45 -9.4806 2.00000
46 -9.4751 2.00000
47 -9.4524 2.00000
48 -9.3638 2.00000
49 -9.2600 2.00000
50 -8.7526 2.00000
51 -8.7113 2.00000
52 -8.5802 2.00000
53 -8.5454 2.00000
54 -8.5239 2.00000
55 -8.4426 2.00000
56 -8.2724 2.00000
57 -8.1049 2.00000
58 -7.7139 2.00000
59 -7.6522 2.00000
60 -7.6218 2.00000
61 -7.6055 2.00000
62 -7.5171 2.00000
63 -7.4154 2.00000
64 -7.2696 2.00000
65 -7.0163 2.00000
66 -6.9473 2.00000
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68 -6.7600 2.00000
69 -6.7238 2.00000
70 -6.5759 2.00000
71 -6.5065 2.00000
72 -6.4110 2.00000
73 -6.2887 2.00000
74 -6.1767 2.00000
75 -6.1162 2.00000
76 -6.0475 2.00000
77 -6.0317 2.00000
78 -5.9970 2.00000
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80 -5.8480 2.00000
81 -5.8389 2.00000
82 -5.6983 2.00000
83 -5.6368 2.00000
84 -5.5422 2.00000
85 -5.5383 2.00000
86 -5.4597 2.00000
87 -5.4526 2.00000
88 -5.4321 2.00000
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90 -5.3122 2.00000
91 -5.3012 2.00000
92 -5.2498 2.00000
93 -5.1896 2.00000
94 -5.1434 2.00000
95 -5.1099 2.00000
96 -5.0569 2.00000
97 -5.0276 2.00000
98 -5.0121 2.00000
99 -4.9744 2.00000
100 -4.9547 2.00000
101 -4.8692 2.00000
102 -4.8062 2.00000
103 -4.7679 2.00000
104 -4.7317 2.00000
105 -4.6342 2.00000
106 -4.6037 2.00000
107 -4.5904 2.00000
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110 -4.4680 2.00000
111 -4.4375 2.00000
112 -4.4011 2.00000
113 -4.3711 2.00000
114 -4.3233 2.00000
115 -4.2730 2.00000
116 -4.2240 2.00000
117 -4.1986 2.00000
118 -4.1357 2.00000
119 -4.1141 2.00000
120 -4.0462 2.00000
121 -4.0124 2.00000
122 -3.9877 2.00000
123 -3.9376 2.00000
124 -3.9214 2.00000
125 -3.8735 2.00000
126 -3.8365 2.00000
127 -3.7873 2.00000
128 -3.7565 2.00000
129 -3.6919 2.00000
130 -3.6132 2.00000
131 -3.4432 2.00000
132 -3.4145 2.00000
133 -3.3803 2.00000
134 -3.3685 2.00000
135 -3.3111 2.00000
136 -3.3050 2.00000
137 -3.2350 2.00000
138 -3.1737 2.00000
139 -3.1308 2.00000
140 -3.1068 2.00000
141 -3.0620 2.00000
142 -2.9888 2.00000
143 -2.9592 2.00000
144 -2.8876 2.00000
145 -2.6403 2.00000
146 -2.5520 2.00000
147 -2.4163 2.00000
148 -2.4123 2.00000
149 -2.3005 2.00000
150 -2.2849 2.00000
151 -2.2164 2.00000
152 -2.2123 2.00000
153 -2.1225 2.00000
154 -2.1143 2.00000
155 -2.0272 2.00000
156 -1.9986 2.00000
157 -1.9817 2.00000
158 -1.9440 2.00000
159 -1.9002 2.00000
160 -1.8627 2.00000
161 -1.8032 2.00000
162 -1.7391 2.00000
163 -1.6614 2.00001
164 -0.9894 1.23394
165 0.3091 -0.00000
166 0.3228 -0.00000
167 0.7635 -0.00000
168 0.7731 -0.00000
169 1.4340 -0.00000
170 1.4869 -0.00000
171 1.5460 -0.00000
172 1.5550 -0.00000
173 1.5723 -0.00000
174 1.5884 -0.00000
175 1.7025 -0.00000
176 1.7120 -0.00000
177 1.8804 -0.00000
178 1.9105 -0.00000
179 2.1202 -0.00000
180 2.1485 -0.00000
181 2.1607 -0.00000
182 2.1835 -0.00000
183 2.2795 -0.00000
184 2.2878 -0.00000
185 2.2958 -0.00000
186 2.3228 -0.00000
187 2.3397 -0.00000
188 2.3644 -0.00000
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191 2.5547 -0.00000
192 2.5862 -0.00000
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195 3.2221 -0.00000
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198 3.3646 -0.00000
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200 3.4153 -0.00000
201 3.4662 -0.00000
202 3.4691 -0.00000
203 3.5546 -0.00000
204 3.6035 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.1429 2.00000
3 -24.0154 2.00000
4 -23.3621 2.00000
5 -22.8886 2.00000
6 -22.1275 2.00000
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137 -3.0180 2.00000
138 -2.9469 2.00000
139 -2.9008 2.00000
140 -2.8146 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 30306.49205-36074.01544 29893.81195 46.39231 73.23164 0.15308
Hartree 34712.48956-29699.21770 33801.58113 6.52743 76.81639 14.68412
E(xc) -1328.30953 -1329.85921 -1327.63300 0.27574 -0.14759 -0.24471
Local -69277.23157 61507.36791-67916.85355 -51.75237 -156.50978 -22.88586
n-local 888.90764 907.34865 908.04551 -1.25940 0.50594 4.03467
augment -22.28920 -20.74545 -24.08904 -0.14567 0.21621 0.87549
Kinetic 4568.19831 4546.46363 4503.03951 -0.89459 5.83671 2.52784
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1860817 -18.1009507 -17.5408441 -0.8565522 -0.0504698 -0.8553660
in kB -5.4740495 -13.7885294 -13.3618642 -0.6524848 -0.0384458 -0.6515812
external PRESSURE = -10.8748144 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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0.405E+02 -.881E+02 0.311E+02 -.456E+02 0.892E+02 -.355E+02 0.513E+01 -.109E+01 0.442E+01 0.105E-03 0.137E-03 0.161E-03
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.806E+00 -.468E+01 0.164E-04 -.244E-04 -.201E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.873E+00 0.471E+01 0.411E-04 -.144E-03 -.389E-04
0.402E+02 -.858E+02 -.277E+02 -.452E+02 0.869E+02 0.320E+02 0.499E+01 -.107E+01 -.432E+01 -.669E-04 0.181E-03 0.142E-03
0.897E+01 -.994E+02 0.181E+02 -.883E+01 0.104E+03 -.244E+02 -.222E-01 -.415E+01 0.599E+01 0.155E-03 0.415E-03 -.219E-03
-.417E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.896E+00 -.470E+01 0.504E-05 -.139E-03 0.133E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.925E+00 0.463E+01 0.204E-04 -.269E-04 -.127E-05
-.231E+02 -.126E+03 0.257E+02 0.276E+02 0.133E+03 -.262E+02 -.449E+01 -.642E+01 0.452E+00 -.984E-04 0.128E-03 0.836E-04
0.383E+02 -.843E+02 0.307E+02 -.436E+02 0.853E+02 -.351E+02 0.524E+01 -.986E+00 0.436E+01 0.836E-04 0.160E-03 0.156E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.848E+00 -.469E+01 0.235E-04 -.313E-04 0.400E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 0.142E-04 -.143E-03 -.228E-04
0.328E+02 -.858E+02 -.317E+02 -.377E+02 0.869E+02 0.361E+02 0.487E+01 -.103E+01 -.439E+01 -.865E-04 0.168E-03 0.134E-03
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.112E+03 0.358E+02 -.531E+01 0.865E+00 -.471E+01 0.279E-04 -.144E-03 0.334E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.350E+02 -.528E+01 0.868E+00 0.466E+01 0.171E-04 -.269E-04 -.595E-05
0.219E+01 -.523E+02 0.219E+01 -.216E+01 0.444E+02 -.277E+01 -.787E-01 0.732E+01 0.550E+00 0.173E-04 -.753E-03 -.359E-04
0.274E+02 -.594E+03 -.574E+02 -.326E+02 0.608E+03 0.573E+02 0.515E+01 -.141E+02 0.549E-01 0.128E-03 0.215E-03 0.237E-03
-.209E+03 -.822E+03 -.507E+02 0.254E+03 0.837E+03 0.422E+02 -.445E+02 -.146E+02 0.851E+01 -.137E-02 0.130E-02 -.152E-02
0.124E+03 -.864E+03 0.335E+03 -.142E+03 0.881E+03 -.372E+03 0.172E+02 -.173E+02 0.373E+02 0.838E-03 0.405E-03 0.189E-02
0.416E+02 -.804E+03 -.323E+03 -.516E+02 0.818E+03 0.367E+03 0.994E+01 -.139E+02 -.441E+02 -.840E-03 0.105E-02 -.245E-02
0.189E+03 -.755E+03 -.325E+02 -.212E+03 0.765E+03 0.400E+02 0.229E+02 -.101E+02 -.751E+01 0.170E-02 0.188E-02 0.103E-02
0.121E+02 -.823E+03 -.244E+02 -.129E+02 0.872E+03 0.278E+02 0.800E+00 -.474E+02 -.342E+01 0.157E-04 -.231E-02 -.134E-03
-.238E+03 -.699E+03 0.231E+03 0.271E+03 0.702E+03 -.246E+03 -.323E+02 -.292E+01 0.149E+02 -.342E-03 0.171E-02 0.307E-02
-----------------------------------------------------------------------------------------------
-.766E+02 0.712E+02 0.377E+02 -.341E-12 0.159E-11 0.142E-12 0.766E+02 -.713E+02 -.376E+02 0.374E-03 0.236E-01 0.291E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51054 7.79902 0.67830 0.002669 -0.002193 -0.003629
6.51536 9.75726 4.81557 -0.000306 -0.002378 0.006505
0.76271 7.79136 2.08691 0.002929 -0.001886 0.005885
0.76398 9.71482 3.44434 0.010513 0.002467 0.006104
6.59086 13.74613 4.76486 0.044426 -0.048760 -0.034504
0.79945 13.62372 3.30796 -0.040512 -0.011066 -0.054271
6.50078 11.62319 0.71879 0.006718 0.004225 -0.012898
6.48217 5.82437 4.79266 0.002480 0.002924 0.004714
0.76341 11.61754 2.08863 0.006028 0.005214 0.009870
0.73290 5.80462 3.39901 0.002379 0.000741 -0.000542
2.69222 16.70022 5.61196 0.057609 -0.055318 -0.156886
6.51437 7.80550 6.12503 0.002860 0.001098 -0.004036
6.51057 9.73974 10.17433 0.011586 0.000682 -0.011484
0.76551 7.84037 7.52777 0.004884 0.010484 0.003100
0.77137 9.83321 8.81045 0.005047 0.009311 -0.021642
6.53116 13.61512 10.30711 -0.004181 0.029385 0.011963
0.79241 13.76294 8.89327 0.009069 -0.011395 0.003294
6.52272 11.75871 6.07389 -0.000143 0.020897 -0.008184
6.48269 5.80688 10.21493 0.003419 0.000571 0.002297
0.77617 11.82223 7.48292 0.009295 0.015294 0.000210
0.73692 5.83695 8.83194 0.006561 0.003267 -0.005353
2.67866 7.79989 0.67929 -0.000348 -0.005527 -0.005748
2.68217 9.75947 4.81031 0.004978 -0.013114 0.019394
4.59482 7.80348 2.08596 0.000080 0.002908 0.007733
4.60197 9.72529 3.44947 -0.007980 0.006656 0.005395
2.70558 13.70519 4.70900 -0.020152 0.099022 0.115670
4.65805 13.71579 3.37048 0.050398 0.001983 0.003541
2.70933 11.62076 0.74531 0.001865 -0.002023 -0.010461
2.64786 5.81796 4.79088 0.001205 0.012824 0.006984
4.61795 11.66937 2.15232 0.020898 0.017531 -0.004039
4.56577 5.81737 3.40150 -0.001190 -0.003439 0.000176
2.67533 7.80256 6.11935 0.002987 0.011371 -0.012673
2.68934 9.74581 10.18396 -0.003057 -0.006566 -0.003326
4.59317 7.81871 7.51643 -0.003761 0.003164 -0.000714
4.59823 9.79630 8.80362 -0.004550 0.016892 -0.013242
2.71087 13.60280 10.33245 0.010126 -0.003795 0.010614
4.60455 13.71907 8.87358 -0.007913 -0.015397 0.009623
2.69353 11.76199 6.07146 0.001686 -0.069655 0.014134
2.65316 5.80664 10.21635 0.000045 0.002839 0.004279
4.60736 11.77762 7.48723 -0.005449 0.014966 0.005012
4.56717 5.82456 8.82809 0.001635 0.003373 -0.002335
4.50785 16.78772 8.07546 0.035694 0.094493 0.026998
2.58897 14.99823 5.67535 -0.062490 -0.055880 0.027434
0.86561 14.92905 2.25840 0.011703 0.008653 0.000992
2.56632 4.51232 5.85610 -0.002804 0.009647 -0.002919
0.64827 4.49442 2.33988 -0.002651 -0.001140 0.003167
2.78969 14.92614 0.50766 -0.000078 -0.002448 -0.001226
0.83985 15.31001 8.45643 -0.017138 -0.123558 0.181340
2.56612 4.50249 0.44510 -0.002446 -0.000531 -0.003273
0.65112 4.55757 7.73624 -0.002889 0.001664 0.005006
6.70511 14.96477 5.84627 0.037108 0.025437 0.041431
4.72563 14.97784 2.27633 0.034309 -0.006870 -0.027262
6.39587 4.52143 5.86041 -0.002435 -0.005331 -0.003398
4.48312 4.50967 2.33922 -0.002554 -0.005619 0.002808
6.60021 14.94392 0.47904 0.011941 -0.003409 -0.011660
4.56099 15.12633 8.06514 -0.075176 -0.059763 0.000075
6.39779 4.50248 0.44328 -0.002774 -0.001886 -0.003506
4.48138 4.53813 7.74096 -0.001788 -0.001093 0.005377
0.09705 15.05213 1.61513 -0.010092 -0.007032 -0.002188
7.15548 4.43974 6.51316 0.004725 -0.001427 0.002433
1.40675 4.40402 1.68845 0.005016 0.000192 -0.002003
2.02039 15.04778 1.15700 -0.011582 0.008630 0.011435
0.84627 15.84944 7.61947 0.114296 0.126717 -0.234918
7.15637 4.40878 1.09430 0.004866 -0.000469 0.001494
1.41398 4.45852 7.08935 0.004812 0.003311 -0.001301
7.28380 15.76088 5.76062 -0.039013 -0.001551 -0.009941
3.94549 15.08404 1.64479 -0.015005 0.021344 -0.015472
3.32517 4.42505 6.50850 0.004743 0.005118 0.000099
5.24154 4.41754 1.68785 0.004903 -0.001441 -0.003537
5.84314 15.06045 1.14493 -0.021165 0.005694 0.017032
3.32453 4.41296 1.09684 0.005818 -0.000828 0.002626
5.24237 4.44724 7.09071 0.006517 -0.001125 -0.001847
3.35856 19.07339 7.07754 -0.049585 -0.493765 -0.029314
3.39526 17.45437 7.00297 -0.064419 -0.133284 -0.084335
6.01252 17.23751 7.79726 0.000480 0.081350 -0.029634
2.03578 17.29210 4.24742 -0.001080 0.027131 0.234184
4.18397 17.20308 9.58575 -0.020616 -0.028162 0.004162
1.08146 16.76585 6.34765 -0.030008 -0.052401 0.003741
3.34594 20.03537 7.14820 -0.001123 0.702952 0.054434
4.23723 16.69924 4.90793 -0.032854 -0.180897 -0.049060
-----------------------------------------------------------------------------------
total drift: 0.032607 -0.033836 0.076350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9761138426 eV
energy without entropy= -445.8975912656 energy(sigma->0) = -445.94993965
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.919 0.153 1.786
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 0.453 1.936
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 1.774
17 0.708 0.906 0.185 1.799
18 0.727 0.919 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 1.712
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 1.818
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 1.768
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.149 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 0.176 1.786
38 0.727 0.919 0.055 1.702
39 0.706 0.917 0.149 1.772
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 2.953 0.006 4.202
44 1.247 2.939 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 2.958 0.008 4.207
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.948 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 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.135 0.006 0.000 0.141
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 0.143
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 0.135 0.007 0.001 0.143
74 1.009 2.075 0.006 3.091
75 1.475 3.749 0.006 5.229
76 1.473 3.749 0.005 5.227
77 1.474 3.749 0.006 5.229
78 1.471 3.741 0.003 5.216
79 1.471 3.750 0.007 5.228
80 1.476 3.728 0.004 5.208
--------------------------------------------------
tot 61.81 110.35 5.04 177.20
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 773.083
User time (sec): 771.311
System time (sec): 1.772
Elapsed time (sec): 773.175
Maximum memory used (kb): 1592460.
Average memory used (kb): N/A
Minor page faults: 176048
Major page faults: 0
Voluntary context switches: 8290