iterations/neb0_image03_iter52_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 19:50:38
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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 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 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.101 0.542 0.824- 48 1.66 36 2.35 16 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.34 17 2.35 37 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.355 0.593 0.522- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.753- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.853 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.031 0.622 0.734- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.442 0.727 0.649- 74 1.09
74 0.452 0.684 0.642- 73 1.09 11 1.67 42 1.68
75 0.798 0.675 0.720- 42 1.61
76 0.362 0.680 0.393- 11 1.60
77 0.560 0.680 0.880- 42 1.60
78 0.126 0.668 0.549- 11 1.62
79 0.450 0.784 0.644-
80 0.578 0.766 0.515-
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)
0.848389500 0.307109420 0.063030130
0.848894630 0.385180380 0.444802500
0.098364320 0.307023670 0.192963960
0.098659780 0.383215570 0.317890890
0.855780410 0.541121130 0.436521490
0.103572690 0.537562860 0.307721910
0.849967660 0.458780780 0.064746200
0.845062510 0.229340080 0.442146070
0.099706470 0.458526800 0.193195210
0.094934980 0.228581220 0.313960090
0.332762580 0.657181220 0.528904920
0.848803530 0.307682590 0.564579160
0.849165560 0.383697190 0.939095010
0.098875740 0.308213180 0.693804140
0.099528630 0.386495290 0.812330300
0.850045960 0.537612870 0.948615010
0.101168100 0.541646690 0.823811600
0.850182190 0.464051420 0.562604860
0.845037810 0.228518280 0.942671930
0.099164340 0.465431540 0.693358740
0.095140120 0.229390490 0.814883570
0.348359940 0.307079340 0.063048490
0.348790490 0.385364160 0.444693590
0.598350110 0.307073620 0.192896770
0.599009820 0.383276500 0.317868730
0.354435070 0.540049700 0.433973950
0.606219320 0.538421390 0.308694880
0.350331100 0.458314140 0.066452390
0.345032380 0.229169440 0.442011990
0.600998030 0.458999220 0.194132170
0.595064440 0.228682260 0.313986690
0.348602610 0.307679250 0.564251710
0.349435520 0.383701730 0.939524560
0.598567510 0.307929790 0.693537900
0.599090780 0.385884870 0.812203840
0.348767350 0.536635270 0.951348210
0.597057500 0.539554700 0.824097590
0.349079720 0.464053380 0.562941550
0.345086050 0.228485380 0.942742410
0.599584000 0.464261520 0.692315230
0.595044610 0.229276500 0.814796040
0.596971640 0.658927170 0.743139050
0.355302830 0.592830100 0.521865150
0.111472570 0.589719520 0.211714750
0.334066880 0.177865430 0.541118420
0.083752730 0.176873890 0.215989300
0.362684780 0.588733030 0.046821950
0.128342070 0.599103120 0.753330440
0.333882420 0.176914440 0.041065640
0.084091140 0.178543330 0.714516440
0.853465480 0.593849700 0.526515050
0.614297180 0.590045870 0.211532960
0.833887910 0.178097080 0.541391990
0.584058730 0.177016990 0.215927410
0.861679720 0.589644680 0.044745690
0.594731070 0.594278980 0.743499990
0.833990210 0.176950090 0.040988410
0.583979430 0.178328590 0.714742950
0.011725540 0.593339070 0.151256160
0.933150120 0.174781260 0.601547650
0.182759360 0.173362270 0.155842260
0.262483040 0.593672670 0.106135130
0.031224220 0.622430530 0.734131250
0.932954110 0.173463060 0.101197240
0.183496820 0.175027250 0.654529430
0.941568730 0.621847930 0.520245560
0.513194170 0.593876160 0.152176760
0.433233960 0.174472470 0.601302610
0.683009080 0.173523440 0.155726090
0.761866620 0.594107150 0.104998280
0.432880450 0.173455210 0.101239060
0.683303180 0.174929020 0.654651740
0.441522970 0.726612170 0.649487490
0.452213780 0.683791800 0.642364960
0.797795260 0.674994620 0.720145160
0.362421060 0.679858880 0.393158230
0.560083770 0.680040880 0.879717220
0.125816950 0.668176840 0.548659590
0.450322570 0.784397180 0.644373880
0.578246150 0.766297610 0.515303630
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)
0.84838950 0.30710942 0.06303013
0.84889463 0.38518038 0.44480250
0.09836432 0.30702367 0.19296396
0.09865978 0.38321557 0.31789089
0.85578041 0.54112113 0.43652149
0.10357269 0.53756286 0.30772191
0.84996766 0.45878078 0.06474620
0.84506251 0.22934008 0.44214607
0.09970647 0.45852680 0.19319521
0.09493498 0.22858122 0.31396009
0.33276258 0.65718122 0.52890492
0.84880353 0.30768259 0.56457916
0.84916556 0.38369719 0.93909501
0.09887574 0.30821318 0.69380414
0.09952863 0.38649529 0.81233030
0.85004596 0.53761287 0.94861501
0.10116810 0.54164669 0.82381160
0.85018219 0.46405142 0.56260486
0.84503781 0.22851828 0.94267193
0.09916434 0.46543154 0.69335874
0.09514012 0.22939049 0.81488357
0.34835994 0.30707934 0.06304849
0.34879049 0.38536416 0.44469359
0.59835011 0.30707362 0.19289677
0.59900982 0.38327650 0.31786873
0.35443507 0.54004970 0.43397395
0.60621932 0.53842139 0.30869488
0.35033110 0.45831414 0.06645239
0.34503238 0.22916944 0.44201199
0.60099803 0.45899922 0.19413217
0.59506444 0.22868226 0.31398669
0.34860261 0.30767925 0.56425171
0.34943552 0.38370173 0.93952456
0.59856751 0.30792979 0.69353790
0.59909078 0.38588487 0.81220384
0.34876735 0.53663527 0.95134821
0.59705750 0.53955470 0.82409759
0.34907972 0.46405338 0.56294155
0.34508605 0.22848538 0.94274241
0.59958400 0.46426152 0.69231523
0.59504461 0.22927650 0.81479604
0.59697164 0.65892717 0.74313905
0.35530283 0.59283010 0.52186515
0.11147257 0.58971952 0.21171475
0.33406688 0.17786543 0.54111842
0.08375273 0.17687389 0.21598930
0.36268478 0.58873303 0.04682195
0.12834207 0.59910312 0.75333044
0.33388242 0.17691444 0.04106564
0.08409114 0.17854333 0.71451644
0.85346548 0.59384970 0.52651505
0.61429718 0.59004587 0.21153296
0.83388791 0.17809708 0.54139199
0.58405873 0.17701699 0.21592741
0.86167972 0.58964468 0.04474569
0.59473107 0.59427898 0.74349999
0.83399021 0.17695009 0.04098841
0.58397943 0.17832859 0.71474295
0.01172554 0.59333907 0.15125616
0.93315012 0.17478126 0.60154765
0.18275936 0.17336227 0.15584226
0.26248304 0.59367267 0.10613513
0.03122422 0.62243053 0.73413125
0.93295411 0.17346306 0.10119724
0.18349682 0.17502725 0.65452943
0.94156873 0.62184793 0.52024556
0.51319417 0.59387616 0.15217676
0.43323396 0.17447247 0.60130261
0.68300908 0.17352344 0.15572609
0.76186662 0.59410715 0.10499828
0.43288045 0.17345521 0.10123906
0.68330318 0.17492902 0.65465174
0.44152297 0.72661217 0.64948749
0.45221378 0.68379180 0.64236496
0.79779526 0.67499462 0.72014516
0.36242106 0.67985888 0.39315823
0.56008377 0.68004088 0.87971722
0.12581695 0.66817684 0.54865959
0.45032257 0.78439718 0.64437388
0.57824615 0.76629761 0.51530363
position of ions in cartesian coordinates (Angst):
6.50129358 7.77791459 0.68307391
6.50516444 9.75515534 4.82044034
0.75377562 7.77574287 2.09120061
0.75603976 9.70539417 3.44506623
6.55793086 13.70454196 4.73069688
0.79368788 13.61442450 3.33486235
6.51338718 11.61917379 0.70167140
6.47579852 5.80831273 4.79165192
0.76406065 11.61274144 2.09370672
0.72749625 5.78909369 3.40246712
2.54999293 16.64390301 5.73188013
6.50446633 7.79243081 6.11849115
6.50724060 9.71759177 10.17721679
0.75769468 7.80586864 7.51893585
0.76269784 9.78845701 8.80343467
6.51398720 13.61569107 10.28038750
0.77526127 13.71785240 8.92786050
6.51503114 11.75265907 6.09709515
6.47560924 5.78749966 10.21598080
0.75990625 11.78761227 7.51410894
0.72906825 5.80958943 8.83110512
2.66951706 7.77715278 0.68327288
2.67281640 9.75980979 4.81926006
4.58521673 7.77700791 2.09047245
4.59027215 9.70693729 3.44482607
2.71607138 13.67740671 4.70308853
4.64551927 13.63616781 3.34540668
2.68462225 11.60735557 0.72016183
2.64401763 5.80399107 4.79019886
4.60550800 11.62470605 2.10386080
4.56003831 5.79165265 3.40275540
2.67137666 7.79234622 6.11494249
2.67775933 9.71770675 10.18187193
4.58688269 7.79869145 7.51605054
4.59089256 9.77299739 8.80206419
2.67263908 13.59093218 10.31000790
4.57531133 13.66487024 8.93095985
2.67503280 11.75270871 6.10074394
2.64442891 5.78666643 10.21674461
4.59467215 11.75798011 7.50280015
4.55988635 5.80670249 8.83015653
4.57465337 16.68812129 8.05359110
2.72272112 15.01413368 5.65558832
0.85422545 14.93535451 2.29440779
2.55998791 4.50465545 5.86424101
0.64180555 4.47954351 2.34073220
2.77928974 14.91037046 0.50742165
0.98349812 15.17300544 8.16403784
2.55857437 4.48057049 0.44503902
0.64439881 4.52182408 7.74340043
6.54019132 15.03995627 5.70598049
4.70742072 14.94361971 2.29243769
6.39016644 4.51052227 5.86720576
4.47570045 4.48316769 2.34006148
6.60313786 14.93345909 0.48492068
4.55748366 15.05082830 8.05750270
6.39095038 4.48147337 0.44420206
4.47509277 4.51638554 7.74585518
0.08985399 15.02702395 1.63920233
7.15082268 4.42654515 6.51912829
1.40050325 4.39060752 1.68890309
2.01143378 15.03547277 1.15021400
0.23927432 15.76380009 7.95597123
7.14932064 4.39316015 1.09670080
1.40615448 4.43277514 7.09330561
7.21533533 15.74904504 5.63803640
3.93265824 15.04062640 1.64917911
3.31991516 4.41872467 6.51647272
5.23396688 4.39468935 1.68764413
5.83826010 15.04647650 1.13789366
3.31720618 4.39296134 1.09715402
5.23622060 4.43028735 7.09463112
3.38343467 18.40232514 7.03866480
3.46535942 17.31784789 6.96147609
6.11358486 17.09504875 7.80440034
2.77726882 17.21824197 4.26075796
4.29197794 17.22285134 9.53372424
0.96414787 16.92238029 5.94596663
3.45086689 19.86579986 6.98324727
4.43115807 19.40740653 5.58447942
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2355
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098438E+04 (-0.1159956E+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 = 22455.06042208
-Hartree energ DENC = -36638.07315851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76336049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01297030
eigenvalues EBANDS = -528.41254621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.43840104 eV
energy without entropy = 2098.42543074 energy(sigma->0) = 2098.43407761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237645E+04 (-0.2147862E+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 = 22455.06042208
-Hartree energ DENC = -36638.07315851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76336049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00695473
eigenvalues EBANDS = -2766.05194733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.20701565 eV
energy without entropy = -139.21397038 energy(sigma->0) = -139.20933389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3247893E+03 (-0.3192625E+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 = 22455.06042208
-Hartree energ DENC = -36638.07315851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76336049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03079913
eigenvalues EBANDS = -3090.80354060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.99636278 eV
energy without entropy = -463.96556365 energy(sigma->0) = -463.98609640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1291288E+02 (-0.1286750E+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 = 22455.06042208
-Hartree energ DENC = -36638.07315851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76336049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03110514
eigenvalues EBANDS = -3103.71611086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.90923905 eV
energy without entropy = -476.87813391 energy(sigma->0) = -476.89887067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4533367E+00 (-0.4530731E+00)
number of electron 325.9999716 magnetization
augmentation part 12.3240279 magnetization
Broyden mixing:
rms(total) = 0.43239E+01 rms(broyden)= 0.43208E+01
rms(prec ) = 0.45258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -36638.07315851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76336049
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03113872
eigenvalues EBANDS = -3104.16941397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.36257574 eV
energy without entropy = -477.33143702 energy(sigma->0) = -477.35219616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2420378E+02 (-0.1475133E+02)
number of electron 325.9999768 magnetization
augmentation part 7.8967330 magnetization
Broyden mixing:
rms(total) = 0.42300E+01 rms(broyden)= 0.42278E+01
rms(prec ) = 0.46395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5201
0.5201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37028.61277393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.87011301
PAW double counting = 19955.20101144 -19286.70701504
entropy T*S EENTRO = 0.01917219
eigenvalues EBANDS = -2709.87159912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.15879517 eV
energy without entropy = -453.17796736 energy(sigma->0) = -453.16518590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6682426E+00 (-0.8353101E+01)
number of electron 325.9999747 magnetization
augmentation part 9.5985832 magnetization
Broyden mixing:
rms(total) = 0.21909E+01 rms(broyden)= 0.21876E+01
rms(prec ) = 0.23264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7553
1.1568 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37062.55036393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46029514
PAW double counting = 23428.81003423 -22758.43898430
entropy T*S EENTRO = -0.02297158
eigenvalues EBANDS = -2677.02734359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.82703774 eV
energy without entropy = -453.80406616 energy(sigma->0) = -453.81938054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6442913E+01 (-0.9907981E+00)
number of electron 325.9999751 magnetization
augmentation part 9.6331996 magnetization
Broyden mixing:
rms(total) = 0.13638E+01 rms(broyden)= 0.13637E+01
rms(prec ) = 0.14978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
0.3933 0.9529 1.9869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37110.84047327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26568974
PAW double counting = 28991.88385210 -28322.45813907
entropy T*S EENTRO = -0.01585502
eigenvalues EBANDS = -2626.16149554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.38412477 eV
energy without entropy = -447.36826975 energy(sigma->0) = -447.37883976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4062335E+00 (-0.2056309E+01)
number of electron 325.9999795 magnetization
augmentation part 8.8266574 magnetization
Broyden mixing:
rms(total) = 0.11921E+01 rms(broyden)= 0.11818E+01
rms(prec ) = 0.12468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8784
1.9653 0.9655 0.3845 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37137.42571616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53661220
PAW double counting = 34817.68841492 -34149.34322234
entropy T*S EENTRO = 0.02329261
eigenvalues EBANDS = -2604.39956877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.97789125 eV
energy without entropy = -447.00118386 energy(sigma->0) = -446.98565545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.8238105E+00 (-0.3821185E+00)
number of electron 325.9999793 magnetization
augmentation part 8.8045950 magnetization
Broyden mixing:
rms(total) = 0.10776E+01 rms(broyden)= 0.10769E+01
rms(prec ) = 0.11326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8430
1.9051 0.9672 0.3925 0.4752 0.4752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37138.41202462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52121905
PAW double counting = 34873.59209986 -34205.00497888
entropy T*S EENTRO = 0.02870281
eigenvalues EBANDS = -2602.82139530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.15408079 eV
energy without entropy = -446.18278360 energy(sigma->0) = -446.16364839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6110537E+00 (-0.3702828E-01)
number of electron 325.9999793 magnetization
augmentation part 8.8487942 magnetization
Broyden mixing:
rms(total) = 0.95086E+00 rms(broyden)= 0.95054E+00
rms(prec ) = 0.10076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9398
1.6219 1.1565 1.1565 0.9212 0.4014 0.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37137.29987963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29272986
PAW double counting = 34503.80776815 -33834.91925110
entropy T*S EENTRO = 0.00880676
eigenvalues EBANDS = -2603.37549742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54302709 eV
energy without entropy = -445.55183385 energy(sigma->0) = -445.54596268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.9180829E+00 (-0.3359568E+00)
number of electron 325.9999746 magnetization
augmentation part 9.6664583 magnetization
Broyden mixing:
rms(total) = 0.11209E+01 rms(broyden)= 0.11086E+01
rms(prec ) = 0.12368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9469
2.2367 1.0015 1.0015 0.8205 0.8205 0.3739 0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37140.86539964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.44610778
PAW double counting = 33387.31155324 -32717.66966499
entropy T*S EENTRO = 0.02124670
eigenvalues EBANDS = -2598.81108357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.62494418 eV
energy without entropy = -444.64619089 energy(sigma->0) = -444.63202642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1499505E-01 (-0.7189199E+00)
number of electron 325.9999790 magnetization
augmentation part 8.9362570 magnetization
Broyden mixing:
rms(total) = 0.59758E+00 rms(broyden)= 0.58153E+00
rms(prec ) = 0.63386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
2.3445 1.0331 1.0331 0.6694 0.6694 0.6175 0.3808 0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37142.23806531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05485492
PAW double counting = 34663.15556256 -33993.75463931
entropy T*S EENTRO = 0.00327620
eigenvalues EBANDS = -2598.77323448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60994913 eV
energy without entropy = -444.61322533 energy(sigma->0) = -444.61104120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4030375E+00 (-0.2715465E-01)
number of electron 325.9999786 magnetization
augmentation part 8.9952345 magnetization
Broyden mixing:
rms(total) = 0.33365E+00 rms(broyden)= 0.33344E+00
rms(prec ) = 0.36824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9573
2.3620 1.3088 1.3088 1.0147 0.7301 0.5736 0.5736 0.3723 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37146.05581137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00190430
PAW double counting = 34562.10533110 -33892.60584357
entropy T*S EENTRO = -0.02423352
eigenvalues EBANDS = -2594.57055485
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20691162 eV
energy without entropy = -444.18267810 energy(sigma->0) = -444.19883378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7475162E-02 (-0.1297610E+00)
number of electron 325.9999765 magnetization
augmentation part 9.3617082 magnetization
Broyden mixing:
rms(total) = 0.47959E+00 rms(broyden)= 0.47328E+00
rms(prec ) = 0.52073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
2.3835 1.5765 1.5765 0.9137 0.9137 0.8999 0.5163 0.5163 0.3753 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37149.73078237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87679003
PAW double counting = 34551.07608020 -33881.45355389
entropy T*S EENTRO = -0.07030293
eigenvalues EBANDS = -2590.83996378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19943646 eV
energy without entropy = -444.12913353 energy(sigma->0) = -444.17600215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2226124E-01 (-0.6514484E-01)
number of electron 325.9999782 magnetization
augmentation part 9.0864545 magnetization
Broyden mixing:
rms(total) = 0.18898E+00 rms(broyden)= 0.18228E+00
rms(prec ) = 0.20036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0411
2.5101 1.8217 1.8217 0.9123 0.9123 0.8615 0.8615 0.4998 0.4998 0.3756
0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37152.66968568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14941140
PAW double counting = 34785.00354486 -34115.46617162
entropy T*S EENTRO = -0.02113238
eigenvalues EBANDS = -2588.11543810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17717522 eV
energy without entropy = -444.15604285 energy(sigma->0) = -444.17013110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3024856E-02 (-0.1810022E-02)
number of electron 325.9999777 magnetization
augmentation part 9.1582126 magnetization
Broyden mixing:
rms(total) = 0.35240E-01 rms(broyden)= 0.33845E-01
rms(prec ) = 0.36544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0569
2.3043 2.3043 1.4136 1.4136 1.0051 1.0051 0.7330 0.7330 0.5097 0.5097
0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37156.78042011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24225618
PAW double counting = 34852.74522455 -34183.19261407
entropy T*S EENTRO = -0.03795456
eigenvalues EBANDS = -2584.09293865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17415037 eV
energy without entropy = -444.13619581 energy(sigma->0) = -444.16149885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1527935E-01 (-0.9416235E-03)
number of electron 325.9999773 magnetization
augmentation part 9.2217632 magnetization
Broyden mixing:
rms(total) = 0.15641E+00 rms(broyden)= 0.15557E+00
rms(prec ) = 0.17239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
2.4216 2.4216 1.5213 1.5213 0.9701 0.9701 0.7853 0.7177 0.7177 0.5041
0.5041 0.3757 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37157.68781993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22415406
PAW double counting = 34806.49031722 -34136.90540237
entropy T*S EENTRO = -0.05713560
eigenvalues EBANDS = -2583.19583937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18942972 eV
energy without entropy = -444.13229411 energy(sigma->0) = -444.17038451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1394878E-01 (-0.5105866E-03)
number of electron 325.9999778 magnetization
augmentation part 9.1450142 magnetization
Broyden mixing:
rms(total) = 0.27269E-01 rms(broyden)= 0.22710E-01
rms(prec ) = 0.24912E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
2.6889 2.6889 1.2868 1.2868 1.1607 1.0549 1.0549 0.8570 0.7181 0.7181
0.5017 0.5017 0.3757 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37158.20862989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28948637
PAW double counting = 34852.76446200 -34183.19903247
entropy T*S EENTRO = -0.03135168
eigenvalues EBANDS = -2582.73271154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17548093 eV
energy without entropy = -444.14412925 energy(sigma->0) = -444.16503037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.8566303E-02 (-0.1590922E-03)
number of electron 325.9999777 magnetization
augmentation part 9.1591658 magnetization
Broyden mixing:
rms(total) = 0.14623E-01 rms(broyden)= 0.14595E-01
rms(prec ) = 0.16877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
2.9856 2.2638 1.3101 1.3101 1.2409 1.2409 1.1961 0.8833 0.7151 0.7151
0.7343 0.5024 0.5024 0.3757 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37159.29541366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30508103
PAW double counting = 34861.77365790 -34192.21498994
entropy T*S EENTRO = -0.03748328
eigenvalues EBANDS = -2581.65719558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18404723 eV
energy without entropy = -444.14656396 energy(sigma->0) = -444.17155281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8249976E-03 (-0.3119627E-04)
number of electron 325.9999777 magnetization
augmentation part 9.1587217 magnetization
Broyden mixing:
rms(total) = 0.14605E-01 rms(broyden)= 0.14604E-01
rms(prec ) = 0.16622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
2.8956 2.2197 2.2197 1.3648 1.3648 1.0305 0.9747 0.9747 0.5025 0.5025
0.7075 0.7075 0.3757 0.3757 0.7030 0.7030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37159.78478433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31677848
PAW double counting = 34867.11292107 -34197.55827315
entropy T*S EENTRO = -0.03734870
eigenvalues EBANDS = -2581.17646190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18487223 eV
energy without entropy = -444.14752353 energy(sigma->0) = -444.17242267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1129401E-02 (-0.1343275E-04)
number of electron 325.9999777 magnetization
augmentation part 9.1555347 magnetization
Broyden mixing:
rms(total) = 0.68602E-02 rms(broyden)= 0.68041E-02
rms(prec ) = 0.78602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
3.1305 2.5153 2.1951 1.3213 1.3213 1.1152 1.1152 0.9925 0.9925 0.7032
0.7032 0.7671 0.7671 0.5024 0.5024 0.3757 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37160.19017176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31888811
PAW double counting = 34864.33764983 -34194.78659401
entropy T*S EENTRO = -0.03581809
eigenvalues EBANDS = -2580.77225201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18600163 eV
energy without entropy = -444.15018354 energy(sigma->0) = -444.17406227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1167051E-02 (-0.1557831E-04)
number of electron 325.9999778 magnetization
augmentation part 9.1521848 magnetization
Broyden mixing:
rms(total) = 0.26568E-02 rms(broyden)= 0.24469E-02
rms(prec ) = 0.29137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
3.3850 2.8977 2.4690 1.4536 1.4536 1.5310 0.9965 0.9965 0.5024 0.5024
0.3757 0.3757 0.7073 0.7073 0.9711 0.7806 0.7806 0.7897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37160.68199601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32709347
PAW double counting = 34865.00611160 -34195.45787159
entropy T*S EENTRO = -0.03442916
eigenvalues EBANDS = -2580.28837327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18716868 eV
energy without entropy = -444.15273952 energy(sigma->0) = -444.17569230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1082294E-02 (-0.1572851E-04)
number of electron 325.9999778 magnetization
augmentation part 9.1453505 magnetization
Broyden mixing:
rms(total) = 0.15934E-01 rms(broyden)= 0.15842E-01
rms(prec ) = 0.17551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
4.5710 2.7147 2.0466 2.0466 1.4099 1.4099 1.0113 1.0113 0.9676 0.9676
0.8846 0.5024 0.5024 0.7054 0.7054 0.7646 0.7646 0.3757 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37161.15715806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33524482
PAW double counting = 34869.11775632 -34199.57201287
entropy T*S EENTRO = -0.03198241
eigenvalues EBANDS = -2579.82239508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18825098 eV
energy without entropy = -444.15626857 energy(sigma->0) = -444.17759018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1663347E-04 (-0.5483033E-05)
number of electron 325.9999778 magnetization
augmentation part 9.1480212 magnetization
Broyden mixing:
rms(total) = 0.96138E-02 rms(broyden)= 0.96064E-02
rms(prec ) = 0.10563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
4.5810 2.9068 2.1861 2.1861 1.3831 1.3831 1.0901 1.0901 0.9835 0.9835
0.5024 0.5024 0.3757 0.3757 0.9577 0.7536 0.7019 0.7019 0.7649 0.7649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37161.33285947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33367053
PAW double counting = 34869.86760771 -34200.32077714
entropy T*S EENTRO = -0.03312937
eigenvalues EBANDS = -2579.64504290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18823435 eV
energy without entropy = -444.15510498 energy(sigma->0) = -444.17719122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1537423E-03 (-0.5551960E-05)
number of electron 325.9999778 magnetization
augmentation part 9.1498029 magnetization
Broyden mixing:
rms(total) = 0.61426E-02 rms(broyden)= 0.61307E-02
rms(prec ) = 0.67817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
5.8653 2.7042 2.7042 1.7423 1.7423 1.2737 1.2737 1.0395 1.0395 0.5024
0.5024 0.3757 0.3757 0.9368 0.9368 0.7042 0.7042 0.9943 0.7749 0.7747
0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37161.33942991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32928354
PAW double counting = 34866.48421384 -34196.93537635
entropy T*S EENTRO = -0.03362778
eigenvalues EBANDS = -2579.63574772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18838809 eV
energy without entropy = -444.15476030 energy(sigma->0) = -444.17717883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1220334E-03 (-0.6884024E-06)
number of electron 325.9999778 magnetization
augmentation part 9.1498585 magnetization
Broyden mixing:
rms(total) = 0.60252E-02 rms(broyden)= 0.60247E-02
rms(prec ) = 0.66686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
6.7347 2.9495 2.4293 2.1913 1.7697 1.3361 1.3361 1.1049 1.1049 1.2039
0.9626 0.9626 0.5024 0.5024 0.3757 0.3757 0.7045 0.7045 0.8189 0.8189
0.7494 0.7494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37161.43234119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33068833
PAW double counting = 34867.38933183 -34197.84020783
entropy T*S EENTRO = -0.03363883
eigenvalues EBANDS = -2579.54463871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18851012 eV
energy without entropy = -444.15487129 energy(sigma->0) = -444.17729718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.4017277E-04 (-0.1373173E-05)
number of electron 325.9999777 magnetization
augmentation part 9.1524074 magnetization
Broyden mixing:
rms(total) = 0.73175E-03 rms(broyden)= 0.38150E-03
rms(prec ) = 0.42206E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
6.9197 3.0421 2.4704 2.0250 2.0250 1.3834 1.3834 1.0904 1.0904 1.0880
0.9603 0.9603 0.5024 0.5024 0.3757 0.3757 0.7050 0.7050 0.7419 0.7419
0.7712 0.7712 0.6190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37161.47157223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32858766
PAW double counting = 34865.60474989 -34196.05446027
entropy T*S EENTRO = -0.03463777
eigenvalues EBANDS = -2579.50351387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18855029 eV
energy without entropy = -444.15391253 energy(sigma->0) = -444.17700437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.4521799E-04 (-0.4812964E-06)
number of electron 325.9999777 magnetization
augmentation part 9.1530361 magnetization
Broyden mixing:
rms(total) = 0.12339E-02 rms(broyden)= 0.12089E-02
rms(prec ) = 0.13315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
6.9931 3.0849 2.3112 2.3112 1.9995 1.4171 1.4171 0.9512 0.9512 1.0289
1.0289 1.0779 0.9597 0.9597 0.5024 0.5024 0.3757 0.3757 0.7034 0.7034
0.8082 0.8082 0.7599 0.7599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37161.47852299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32789502
PAW double counting = 34864.99297603 -34195.44238050
entropy T*S EENTRO = -0.03484207
eigenvalues EBANDS = -2579.49601730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18859551 eV
energy without entropy = -444.15375344 energy(sigma->0) = -444.17698149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1535562E-04 (-0.1651875E-06)
number of electron 325.9999777 magnetization
augmentation part 9.1537186 magnetization
Broyden mixing:
rms(total) = 0.26357E-02 rms(broyden)= 0.26281E-02
rms(prec ) = 0.29050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
7.1964 2.8175 2.8175 2.1523 2.1523 1.3984 1.3984 1.0796 1.0796 1.0566
1.0566 1.0089 1.0089 0.5024 0.5024 0.3757 0.3757 0.7042 0.7042 1.0297
0.9175 0.9175 0.7719 0.7719 0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37161.49403550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32755560
PAW double counting = 34864.58512122 -34195.03436823
entropy T*S EENTRO = -0.03509104
eigenvalues EBANDS = -2579.48008921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18861087 eV
energy without entropy = -444.15351982 energy(sigma->0) = -444.17691385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.9745061E-05 (-0.2102157E-06)
number of electron 325.9999777 magnetization
augmentation part 9.1537186 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22455.06042208
-Hartree energ DENC = -37161.50685679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32789775
PAW double counting = 34864.88214061 -34195.33155353
entropy T*S EENTRO = -0.03478771
eigenvalues EBANDS = -2579.46775723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18862061 eV
energy without entropy = -444.15383290 energy(sigma->0) = -444.17702471
--------------------------------------------------------------------------------------------------------
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 -89.7362 2 -89.7643 3 -89.7343 4 -89.7346 5 -89.8611
6 -89.8743 7 -89.5955 8 -90.0776 9 -89.5955 10 -90.0715
11 -90.3408 12 -89.7032 13 -89.7392 14 -89.7140 15 -89.7899
16 -89.8500 17 -89.8469 18 -89.7131 19 -90.0690 20 -89.7274
21 -90.0798 22 -89.7320 23 -89.7753 24 -89.7353 25 -89.7369
26 -89.9658 27 -89.8655 28 -89.5687 29 -90.0820 30 -89.5974
31 -90.0701 32 -89.7088 33 -89.7391 34 -89.7094 35 -89.7805
36 -89.7932 37 -89.9326 38 -89.7301 39 -90.0671 40 -89.7372
41 -90.0772 42 -90.2437 43 -76.5445 44 -76.6741 45 -76.8637
46 -76.8657 47 -76.6057 48 -76.3944 49 -76.8647 50 -76.8662
51 -76.3632 52 -76.6435 53 -76.8570 54 -76.8633 55 -76.6493
56 -76.4843 57 -76.8660 58 -76.8597 59 -39.8653 60 -40.1684
61 -40.2008 62 -39.8262 63 -40.3159 64 -40.1985 65 -40.1718
66 -40.1599 67 -39.8034 68 -40.1762 69 -40.1980 70 -39.8118
71 -40.1994 72 -40.1672 73 -37.5940 74 -67.9145 75 -80.5643
76 -80.3649 77 -80.3611 78 -80.8595 79 -79.3153 80 -78.8169
E-fermi : -0.7696 XC(G=0): -5.5521 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1294 2.00000
2 -24.9147 2.00000
3 -24.4244 2.00000
4 -24.3456 2.00000
5 -22.9294 2.00000
6 -21.6025 2.00000
7 -21.5593 2.00000
8 -21.4566 2.00000
9 -21.0716 2.00000
10 -21.0711 2.00000
11 -21.0679 2.00000
12 -21.0655 2.00000
13 -20.8841 2.00000
14 -20.8530 2.00000
15 -20.7250 2.00000
16 -20.6927 2.00000
17 -20.6318 2.00000
18 -20.6240 2.00000
19 -20.6189 2.00000
20 -20.5707 2.00000
21 -20.5304 2.00000
22 -20.3041 2.00000
23 -15.9304 2.00000
24 -12.2401 2.00000
25 -11.5660 2.00000
26 -11.2439 2.00000
27 -11.1650 2.00000
28 -10.8270 2.00000
29 -10.8186 2.00000
30 -10.6142 2.00000
31 -10.5029 2.00000
32 -10.3208 2.00000
33 -10.2919 2.00000
34 -10.1972 2.00000
35 -10.1818 2.00000
36 -10.0962 2.00000
37 -10.0734 2.00000
38 -9.9614 2.00000
39 -9.9342 2.00000
40 -9.9152 2.00000
41 -9.5998 2.00000
42 -9.5603 2.00000
43 -9.5164 2.00000
44 -9.5036 2.00000
45 -9.3755 2.00000
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47 -9.1574 2.00000
48 -9.0482 2.00000
49 -8.9587 2.00000
50 -8.7593 2.00000
51 -8.7226 2.00000
52 -8.5865 2.00000
53 -8.5523 2.00000
54 -8.3483 2.00000
55 -8.2149 2.00000
56 -8.0183 2.00000
57 -7.9455 2.00000
58 -7.8372 2.00000
59 -7.6924 2.00000
60 -7.6723 2.00000
61 -7.5646 2.00000
62 -7.5237 2.00000
63 -7.4576 2.00000
64 -7.4271 2.00000
65 -7.0275 2.00000
66 -6.9540 2.00000
67 -6.9192 2.00000
68 -6.8855 2.00000
69 -6.8489 2.00000
70 -6.7921 2.00000
71 -6.7705 2.00000
72 -6.7228 2.00000
73 -6.6612 2.00000
74 -6.6547 2.00000
75 -6.5779 2.00000
76 -6.5306 2.00000
77 -6.4022 2.00000
78 -6.2628 2.00000
79 -6.1863 2.00000
80 -6.1234 2.00000
81 -5.8902 2.00000
82 -5.7406 2.00000
83 -5.6829 2.00000
84 -5.6218 2.00000
85 -5.6110 2.00000
86 -5.5902 2.00000
87 -5.5226 2.00000
88 -5.5112 2.00000
89 -5.4485 2.00000
90 -5.3857 2.00000
91 -5.3259 2.00000
92 -5.2338 2.00000
93 -5.2214 2.00000
94 -5.0729 2.00000
95 -5.0090 2.00000
96 -4.9402 2.00000
97 -4.8915 2.00000
98 -4.8873 2.00000
99 -4.8652 2.00000
100 -4.8026 2.00000
101 -4.7426 2.00000
102 -4.6578 2.00000
103 -4.6419 2.00000
104 -4.5941 2.00000
105 -4.5781 2.00000
106 -4.5700 2.00000
107 -4.5250 2.00000
108 -4.5175 2.00000
109 -4.4524 2.00000
110 -4.4138 2.00000
111 -4.3950 2.00000
112 -4.3671 2.00000
113 -4.3202 2.00000
114 -4.2952 2.00000
115 -4.2840 2.00000
116 -4.2551 2.00000
117 -4.1251 2.00000
118 -4.0832 2.00000
119 -4.0016 2.00000
120 -3.9949 2.00000
121 -3.9579 2.00000
122 -3.9531 2.00000
123 -3.8793 2.00000
124 -3.6447 2.00000
125 -3.6148 2.00000
126 -3.6014 2.00000
127 -3.5819 2.00000
128 -3.4910 2.00000
129 -3.4248 2.00000
130 -3.4129 2.00000
131 -3.3817 2.00000
132 -3.3626 2.00000
133 -3.3329 2.00000
134 -3.3299 2.00000
135 -3.1011 2.00000
136 -3.0625 2.00000
137 -3.0237 2.00000
138 -2.5386 2.00000
139 -2.5144 2.00000
140 -2.4363 2.00000
141 -2.3407 2.00000
142 -2.2932 2.00000
143 -2.2110 2.00000
144 -2.2078 2.00000
145 -2.1977 2.00000
146 -2.1726 2.00000
147 -2.1312 2.00000
148 -2.1238 2.00000
149 -2.1062 2.00000
150 -2.0516 2.00000
151 -2.0011 2.00000
152 -1.9503 2.00000
153 -1.8993 2.00000
154 -1.8466 2.00000
155 -1.8287 2.00000
156 -1.6981 2.00000
157 -1.6485 2.00000
158 -1.5652 2.00000
159 -1.5315 2.00000
160 -1.3357 2.00047
161 -1.0903 2.04579
162 -0.8621 1.69795
163 -0.7211 0.60256
164 -0.5381 -0.06940
165 0.4279 -0.00000
166 0.7439 -0.00000
167 0.7497 -0.00000
168 0.8211 -0.00000
169 0.8227 -0.00000
170 0.8294 -0.00000
171 0.9988 -0.00000
172 1.0241 -0.00000
173 1.0606 -0.00000
174 1.1119 -0.00000
175 1.1716 -0.00000
176 1.3204 -0.00000
177 1.3373 -0.00000
178 1.4834 -0.00000
179 1.6641 -0.00000
180 1.6940 -0.00000
181 1.8080 -0.00000
182 1.8133 -0.00000
183 2.1792 -0.00000
184 2.1897 -0.00000
185 2.2620 -0.00000
186 2.3374 -0.00000
187 2.3508 -0.00000
188 2.3907 -0.00000
189 2.5087 -0.00000
190 2.5572 -0.00000
191 2.5801 -0.00000
192 2.6069 -0.00000
193 2.6304 -0.00000
194 2.6670 -0.00000
195 2.6759 -0.00000
196 2.9221 -0.00000
197 2.9294 -0.00000
198 2.9959 -0.00000
199 3.0909 -0.00000
200 3.2619 -0.00000
201 3.2903 -0.00000
202 3.3003 -0.00000
203 3.3085 -0.00000
204 3.3210 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1283 2.00000
2 -24.9146 2.00000
3 -24.4238 2.00000
4 -24.3451 2.00000
5 -22.9290 2.00000
6 -21.4455 2.00000
7 -21.4435 2.00000
8 -21.4124 2.00000
9 -21.4105 2.00000
10 -21.2927 2.00000
11 -21.2732 2.00000
12 -20.7523 2.00000
13 -20.7505 2.00000
14 -20.7126 2.00000
15 -20.7119 2.00000
16 -20.7097 2.00000
17 -20.6919 2.00000
18 -20.6595 2.00000
19 -20.5998 2.00000
20 -20.5340 2.00000
21 -20.4729 2.00000
22 -20.4489 2.00000
23 -15.9298 2.00000
24 -11.7138 2.00000
25 -11.7050 2.00000
26 -11.0996 2.00000
27 -11.0722 2.00000
28 -10.8652 2.00000
29 -10.8207 2.00000
30 -10.7081 2.00000
31 -10.6955 2.00000
32 -10.6261 2.00000
33 -10.5114 2.00000
34 -10.4449 2.00000
35 -10.3932 2.00000
36 -10.2316 2.00000
37 -10.1851 2.00000
38 -10.1667 2.00000
39 -10.1229 2.00000
40 -9.6353 2.00000
41 -9.6083 2.00000
42 -9.5566 2.00000
43 -9.4811 2.00000
44 -9.4408 2.00000
45 -9.3487 2.00000
46 -9.2831 2.00000
47 -9.2800 2.00000
48 -9.2179 2.00000
49 -9.1734 2.00000
50 -8.5835 2.00000
51 -8.5497 2.00000
52 -8.5298 2.00000
53 -8.3367 2.00000
54 -8.3301 2.00000
55 -8.2535 2.00000
56 -8.1612 2.00000
57 -7.9383 2.00000
58 -7.8263 2.00000
59 -7.6633 2.00000
60 -7.4318 2.00000
61 -7.4227 2.00000
62 -7.3602 2.00000
63 -7.3423 2.00000
64 -7.2305 2.00000
65 -7.2146 2.00000
66 -6.9551 2.00000
67 -6.8739 2.00000
68 -6.7719 2.00000
69 -6.7456 2.00000
70 -6.6527 2.00000
71 -6.5803 2.00000
72 -6.5179 2.00000
73 -6.4957 2.00000
74 -6.3927 2.00000
75 -6.2516 2.00000
76 -5.9804 2.00000
77 -5.9124 2.00000
78 -5.8680 2.00000
79 -5.8277 2.00000
80 -5.7798 2.00000
81 -5.7415 2.00000
82 -5.7031 2.00000
83 -5.6245 2.00000
84 -5.5469 2.00000
85 -5.5229 2.00000
86 -5.4566 2.00000
87 -5.3953 2.00000
88 -5.3430 2.00000
89 -5.3304 2.00000
90 -5.3142 2.00000
91 -5.2749 2.00000
92 -5.2623 2.00000
93 -5.2218 2.00000
94 -5.1618 2.00000
95 -5.1092 2.00000
96 -5.0734 2.00000
97 -5.0225 2.00000
98 -4.8896 2.00000
99 -4.8756 2.00000
100 -4.8543 2.00000
101 -4.8355 2.00000
102 -4.7885 2.00000
103 -4.7802 2.00000
104 -4.7610 2.00000
105 -4.6969 2.00000
106 -4.6440 2.00000
107 -4.5657 2.00000
108 -4.5498 2.00000
109 -4.5160 2.00000
110 -4.4353 2.00000
111 -4.4271 2.00000
112 -4.4001 2.00000
113 -4.3589 2.00000
114 -4.3410 2.00000
115 -4.2371 2.00000
116 -4.2126 2.00000
117 -4.1827 2.00000
118 -4.1563 2.00000
119 -4.0915 2.00000
120 -4.0662 2.00000
121 -3.9593 2.00000
122 -3.9404 2.00000
123 -3.8547 2.00000
124 -3.8235 2.00000
125 -3.7850 2.00000
126 -3.7257 2.00000
127 -3.7112 2.00000
128 -3.6912 2.00000
129 -3.5694 2.00000
130 -3.5226 2.00000
131 -3.4173 2.00000
132 -3.3446 2.00000
133 -3.3128 2.00000
134 -3.2464 2.00000
135 -3.2174 2.00000
136 -3.1524 2.00000
137 -3.1405 2.00000
138 -3.0609 2.00000
139 -2.9812 2.00000
140 -2.9625 2.00000
141 -2.9495 2.00000
142 -2.9064 2.00000
143 -2.7848 2.00000
144 -2.7514 2.00000
145 -2.5833 2.00000
146 -2.5043 2.00000
147 -2.2893 2.00000
148 -2.2190 2.00000
149 -2.2155 2.00000
150 -2.0997 2.00000
151 -2.0974 2.00000
152 -2.0493 2.00000
153 -2.0372 2.00000
154 -1.9271 2.00000
155 -1.9238 2.00000
156 -1.8968 2.00000
157 -1.8103 2.00000
158 -1.8029 2.00000
159 -1.7443 2.00000
160 -1.7314 2.00000
161 -1.6260 2.00000
162 -1.5851 2.00000
163 -1.5246 2.00000
164 -0.7200 0.59425
165 0.4883 -0.00000
166 0.4965 -0.00000
167 0.9611 -0.00000
168 0.9631 -0.00000
169 1.6514 -0.00000
170 1.6823 -0.00000
171 1.7285 -0.00000
172 1.7334 -0.00000
173 1.7499 -0.00000
174 1.7658 -0.00000
175 1.9042 -0.00000
176 1.9129 -0.00000
177 2.1024 -0.00000
178 2.1151 -0.00000
179 2.3124 -0.00000
180 2.3164 -0.00000
181 2.3726 -0.00000
182 2.3886 -0.00000
183 2.4809 -0.00000
184 2.4885 -0.00000
185 2.4971 -0.00000
186 2.5113 -0.00000
187 2.5285 -0.00000
188 2.5360 -0.00000
189 2.7154 -0.00000
190 2.7202 -0.00000
191 2.7503 -0.00000
192 2.7627 -0.00000
193 2.9233 -0.00000
194 2.9483 -0.00000
195 3.4452 -0.00000
196 3.4551 -0.00000
197 3.5341 -0.00000
198 3.5446 -0.00000
199 3.6066 -0.00000
200 3.6143 -0.00000
201 3.6329 -0.00000
202 3.6389 -0.00000
203 3.7359 -0.00000
204 3.7500 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1288 2.00000
2 -24.9141 2.00000
3 -24.4241 2.00000
4 -24.3453 2.00000
5 -22.9290 2.00000
6 -21.5857 2.00000
7 -21.5769 2.00000
8 -21.4562 2.00000
9 -21.0712 2.00000
10 -21.0706 2.00000
11 -21.0683 2.00000
12 -21.0657 2.00000
13 -20.8840 2.00000
14 -20.8530 2.00000
15 -20.7294 2.00000
16 -20.6921 2.00000
17 -20.6238 2.00000
18 -20.6171 2.00000
19 -20.6097 2.00000
20 -20.5910 2.00000
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22 -20.3066 2.00000
23 -15.9303 2.00000
24 -11.9904 2.00000
25 -11.9606 2.00000
26 -11.3531 2.00000
27 -11.3176 2.00000
28 -10.7175 2.00000
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30 -10.3419 2.00000
31 -10.2562 2.00000
32 -10.2183 2.00000
33 -10.2153 2.00000
34 -10.1460 2.00000
35 -10.0798 2.00000
36 -10.0489 2.00000
37 -10.0324 2.00000
38 -10.0086 2.00000
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58 -7.9266 2.00000
59 -7.7467 2.00000
60 -7.6064 2.00000
61 -7.5953 2.00000
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63 -7.3413 2.00000
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70 -6.7376 2.00000
71 -6.7273 2.00000
72 -6.7165 2.00000
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80 -6.0921 2.00000
81 -6.0323 2.00000
82 -5.9126 2.00000
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84 -5.6463 2.00000
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86 -5.4892 2.00000
87 -5.4420 2.00000
88 -5.4223 2.00000
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90 -5.3248 2.00000
91 -5.3111 2.00000
92 -5.3100 2.00000
93 -5.2975 2.00000
94 -5.2928 2.00000
95 -5.2516 2.00000
96 -5.1945 2.00000
97 -5.0958 2.00000
98 -5.0085 2.00000
99 -4.9111 2.00000
100 -4.8220 2.00000
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soft charge-density along one line, 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 28391.45331-33849.28624 27912.82777 136.94185 -125.34532 -92.78767
Hartree 32829.29012-27565.45922 31897.40705 115.06952 -129.68988 -65.22668
E(xc) -1327.82451 -1329.25023 -1327.31250 0.15203 -0.03714 -0.14376
Local -65473.19960 57138.92221-64035.38587 -266.88376 262.31362 141.29361
n-local 894.40423 908.13367 910.81642 -3.00018 2.91316 1.46474
augment -24.72461 -18.36363 -26.55823 1.65991 -1.57723 4.07524
Kinetic 4561.97049 4553.04733 4503.92906 16.01960 -9.85759 10.18126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0739063 -17.6994519 -19.7196527 -0.0410209 -1.2803715 -1.1432678
in kB -3.1033274 -13.4826849 -15.0215873 -0.0312480 -0.9753322 -0.8708925
external PRESSURE = -10.5358665 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.624E+01 -.607E-04 0.471E-02 0.140E-03
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.650E+01 -.267E-04 0.416E-02 -.565E-03
-.455E+02 -.449E+03 0.581E+01 0.679E+02 0.470E+03 -.121E+02 -.224E+02 -.207E+02 0.634E+01 -.143E-04 -.845E-02 -.883E-03
-.652E+01 -.202E+03 -.102E+02 0.571E+01 0.197E+03 -.760E+01 0.769E+00 0.458E+01 0.177E+02 0.184E-03 -.925E-02 0.191E-02
0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.572E+02 0.238E+02 0.209E+02 0.644E+01 -.618E-04 0.368E-02 -.264E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.603E+01 -.280E-05 0.429E-02 0.670E-03
0.399E+02 -.850E+02 0.311E+02 -.450E+02 0.858E+02 -.356E+02 0.508E+01 -.861E+00 0.449E+01 0.910E-04 -.139E-02 0.335E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.818E+00 -.466E+01 -.425E-04 0.746E-03 0.324E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.860E+00 0.470E+01 -.185E-05 0.640E-03 -.906E-04
0.421E+02 -.858E+02 -.291E+02 -.473E+02 0.869E+02 0.336E+02 0.515E+01 -.110E+01 -.444E+01 0.123E-03 -.138E-02 -.152E-03
0.515E+02 -.115E+03 -.564E+01 -.579E+02 0.121E+03 0.375E+01 0.620E+01 -.527E+01 0.187E+01 0.111E-03 -.157E-02 0.216E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.854E+00 -.470E+01 -.336E-04 0.618E-03 -.991E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.852E+00 0.465E+01 0.171E-04 0.721E-03 0.814E-04
-.325E+02 -.118E+03 0.248E+02 0.379E+02 0.124E+03 -.252E+02 -.538E+01 -.596E+01 0.363E+00 0.201E-03 -.147E-02 -.635E-04
0.377E+02 -.822E+02 0.291E+02 -.428E+02 0.831E+02 -.335E+02 0.514E+01 -.902E+00 0.439E+01 0.181E-04 -.138E-02 -.380E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.834E+00 -.467E+01 0.474E-04 0.740E-03 0.102E-03
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.856E+00 0.470E+01 0.883E-05 0.638E-03 -.103E-03
0.348E+02 -.853E+02 -.333E+02 -.398E+02 0.863E+02 0.377E+02 0.505E+01 -.100E+01 -.443E+01 0.646E-04 -.138E-02 -.163E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.470E+01 0.162E-07 0.616E-03 -.744E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.832E+00 0.466E+01 0.280E-04 0.719E-03 0.669E-04
0.197E+02 -.127E+03 -.235E+02 -.200E+02 0.132E+03 0.238E+02 0.403E+00 -.518E+01 -.369E+00 -.894E-03 -.397E-02 0.135E-02
0.253E+02 -.474E+03 -.362E+02 -.263E+02 0.475E+03 0.371E+02 0.886E+00 -.620E+00 -.813E+00 -.143E-02 -.133E-01 0.261E-02
-.212E+03 -.755E+03 -.575E+02 0.253E+03 0.769E+03 0.499E+02 -.414E+02 -.143E+02 0.754E+01 0.196E-02 -.107E-01 0.276E-02
-.222E+02 -.754E+03 0.342E+03 0.294E+02 0.774E+03 -.386E+03 -.709E+01 -.191E+02 0.436E+02 -.264E-02 -.125E-01 -.344E-02
0.436E+02 -.786E+03 -.331E+03 -.524E+02 0.803E+03 0.375E+03 0.875E+01 -.169E+02 -.434E+02 0.460E-03 -.941E-02 0.311E-02
0.198E+03 -.742E+03 0.467E+02 -.237E+03 0.754E+03 -.401E+02 0.391E+02 -.122E+02 -.661E+01 -.130E-02 -.110E-01 -.599E-04
0.117E+03 -.841E+03 -.171E+03 -.120E+03 0.855E+03 0.176E+03 0.398E+01 -.137E+02 -.588E+01 -.111E-01 0.396E-02 0.177E-01
-.179E+03 -.736E+03 0.261E+03 0.185E+03 0.735E+03 -.269E+03 -.613E+01 0.716E+00 0.850E+01 0.102E-01 -.756E-02 -.144E-01
-----------------------------------------------------------------------------------------------
-.668E+02 0.152E+02 0.116E+02 -.568E-13 -.148E-11 0.227E-12 0.669E+02 -.151E+02 -.116E+02 -.483E-02 -.114E+00 0.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50129 7.77791 0.68307 0.001654 0.011262 -0.000322
6.50516 9.75516 4.82044 -0.002944 0.006568 -0.002175
0.75378 7.77574 2.09120 0.000756 0.005792 0.007428
0.75604 9.70539 3.44507 -0.003964 0.009000 0.008449
6.55793 13.70454 4.73070 0.005997 0.030283 0.036079
0.79369 13.61442 3.33486 0.010713 -0.002764 -0.011689
6.51339 11.61917 0.70167 0.000624 -0.009706 0.013715
6.47580 5.80831 4.79165 0.001636 -0.002776 -0.000176
0.76406 11.61274 2.09371 -0.009929 -0.018958 -0.013119
0.72750 5.78909 3.40247 0.001778 -0.000806 0.002897
2.54999 16.64390 5.73188 -0.029606 0.023466 0.058514
6.50447 7.79243 6.11849 0.003202 0.003322 0.002714
6.50724 9.71759 10.17722 0.008503 0.018010 -0.003919
0.75769 7.80587 7.51894 0.002070 0.005399 0.000870
0.76270 9.78846 8.80343 -0.006715 -0.008400 0.003444
6.51399 13.61569 10.28039 -0.002333 -0.003083 0.032189
0.77526 13.71785 8.92786 0.003148 0.103140 -0.033757
6.51503 11.75266 6.09710 -0.004687 -0.011575 -0.004450
6.47561 5.78750 10.21598 0.002944 -0.003089 -0.005258
0.75991 11.78761 7.51411 -0.003600 -0.037894 -0.010486
0.72907 5.80959 8.83111 0.001824 0.006165 -0.004216
2.66952 7.77715 0.68327 -0.002332 -0.001545 -0.000782
2.67282 9.75981 4.81926 0.003012 -0.020043 -0.019890
4.58522 7.77701 2.09047 -0.001390 0.013148 0.009784
4.59027 9.70694 3.44483 0.003699 0.029057 0.002783
2.71607 13.67741 4.70309 -0.007915 -0.091394 -0.038036
4.64552 13.63617 3.34541 -0.011040 -0.004899 0.009521
2.68462 11.60736 0.72016 0.009931 -0.032651 0.034856
2.64402 5.80399 4.79020 0.000298 0.005200 0.001195
4.60551 11.62471 2.10386 0.019991 -0.006448 -0.024058
4.56004 5.79165 3.40276 -0.000774 -0.003778 0.003762
2.67138 7.79235 6.11494 -0.001248 -0.001274 0.002211
2.67776 9.71771 10.18187 -0.006020 -0.000539 -0.007098
4.58688 7.79869 7.51605 -0.000372 -0.006237 -0.006281
4.59089 9.77300 8.80206 0.007163 -0.010956 0.011163
2.67264 13.59093 10.31001 0.058413 0.006702 0.023398
4.57531 13.66487 8.93096 0.044229 -0.067170 0.035571
2.67503 11.75271 6.10074 0.003524 -0.029240 0.002554
2.64443 5.78667 10.21674 -0.001710 -0.004053 -0.001545
4.59467 11.75798 7.50280 0.001891 -0.015457 0.016646
4.55989 5.80670 8.83016 -0.002031 -0.002209 0.000458
4.57465 16.68812 8.05359 -0.043314 0.033013 -0.028732
2.72272 15.01413 5.65559 0.014737 0.170129 0.047496
0.85423 14.93535 2.29441 -0.014490 -0.007335 0.007902
2.55999 4.50466 5.86424 0.002813 0.010011 0.000578
0.64181 4.47954 2.34073 0.003776 0.003306 0.002122
2.77929 14.91037 0.50742 -0.000706 -0.001253 0.013797
0.98350 15.17301 8.16404 0.044796 -0.258032 0.100304
2.55857 4.48057 0.44504 0.004141 0.000317 -0.001140
0.64440 4.52182 7.74340 0.003591 0.003702 0.002761
6.54019 15.03996 5.70598 -0.043403 -0.063364 -0.016349
4.70742 14.94362 2.29244 -0.003201 0.001251 0.004090
6.39017 4.51052 5.86721 0.003973 -0.000655 -0.000591
4.47570 4.48317 2.34006 0.003200 -0.002305 0.001457
6.60314 14.93346 0.48492 0.003277 0.021166 0.002087
4.55748 15.05083 8.05750 -0.036835 0.080944 -0.045768
6.39095 4.48147 0.44420 0.002027 0.000538 -0.001080
4.47509 4.51639 7.74586 0.004059 -0.002171 0.000632
0.08985 15.02702 1.63920 -0.006389 0.007609 0.002765
7.15082 4.42655 6.51913 0.000573 -0.000780 -0.000274
1.40050 4.39061 1.68890 0.000428 -0.000873 0.000510
2.01143 15.03547 1.15021 -0.008284 0.008224 0.009516
0.23927 15.76380 7.95597 -0.212621 0.133797 -0.015157
7.14932 4.39316 1.09670 -0.000110 -0.001588 -0.000144
1.40615 4.43278 7.09331 -0.000104 0.000292 0.001623
7.21534 15.74905 5.63804 -0.012583 0.033429 -0.035790
3.93266 15.04063 1.64918 0.005075 0.005680 0.010044
3.31992 4.41872 6.51647 0.001057 0.004080 -0.000811
5.23397 4.39469 1.68764 0.000525 -0.002346 -0.000308
5.83826 15.04648 1.13789 0.003843 -0.004573 -0.015673
3.31721 4.39296 1.09715 0.000736 -0.001850 0.000567
5.23622 4.43029 7.09463 0.001612 -0.000793 0.000100
3.38343 18.40233 7.03866 0.083804 -0.595904 -0.145565
3.46536 17.31785 6.96148 -0.101774 -0.021284 0.181266
6.11358 17.09505 7.80440 0.007530 -0.036381 -0.044856
2.77727 17.21824 4.26076 0.145779 -0.031167 0.006293
4.29198 17.22285 9.53372 -0.007752 -0.042908 0.041173
0.96415 16.92238 5.94597 -0.076602 -0.037809 -0.043361
3.45087 19.86580 6.98325 0.230017 0.246466 -0.333320
4.43116 19.40741 5.58448 -0.101591 0.469847 0.158890
-----------------------------------------------------------------------------------
total drift: 0.026768 0.014578 0.002842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1886206126 eV
energy without entropy= -444.1538329021 energy(sigma->0) = -444.17702471
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.923 0.165 1.793
6 0.710 0.926 0.152 1.788
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.148 1.771
11 0.628 0.951 0.478 2.057
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.920 0.060 1.704
16 0.710 0.925 0.152 1.787
17 0.705 0.923 0.164 1.792
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.704 0.921 0.171 1.796
27 0.711 0.923 0.152 1.785
28 0.726 0.942 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.932 0.153 1.796
37 0.704 0.922 0.173 1.799
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.954 0.484 2.067
43 1.236 2.974 0.005 4.216
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.246 2.942 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.004 0.000 0.136
74 0.962 2.255 0.007 3.224
75 1.472 3.753 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.751 0.006 5.230
78 1.471 3.757 0.005 5.233
79 1.499 3.575 0.003 5.077
80 1.503 3.549 0.002 5.053
--------------------------------------------------
tot 61.82 110.37 5.01 177.20
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 784.238
User time (sec): 782.438
System time (sec): 1.800
Elapsed time (sec): 784.302
Maximum memory used (kb): 1600452.
Average memory used (kb): N/A
Minor page faults: 182932
Major page faults: 0
Voluntary context switches: 8632