./iterations/neb0_image08_iter21_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 12:47:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.347 0.661 0.518- 76 1.62 43 1.70 74 1.73 78 1.76 80 1.80
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.103 0.543 0.822- 48 1.60 16 2.38 36 2.39 20 2.41
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.351 0.541 0.435- 43 1.64 6 2.36 27 2.37 38 2.39
27 0.607 0.541 0.312- 52 1.68 30 2.37 26 2.37 5 2.37
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.199- 25 2.33 7 2.37 27 2.37 28 2.37
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.601 0.541 0.821- 56 1.64 36 2.38 16 2.38 40 2.38
38 0.351 0.463 0.561- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.661 0.745- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.346 0.594 0.520- 26 1.64 11 1.70
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.67
48 0.113 0.603 0.779- 63 0.99 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.537- 66 0.98 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.595 0.596 0.743- 37 1.64 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.093 0.626 0.707- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.531- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.751 0.648- 79 0.99
74 0.445 0.688 0.649- 42 1.70 11 1.73
75 0.794 0.680 0.720- 42 1.60
76 0.274 0.680 0.385- 11 1.62
77 0.543 0.680 0.880- 42 1.60
78 0.136 0.665 0.582- 11 1.76
79 0.435 0.789 0.662- 73 0.99
80 0.566 0.676 0.470- 11 1.80
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)
0.849341320 0.307836230 0.062573820
0.849935520 0.385287500 0.444437490
0.099262760 0.307554270 0.192503230
0.099349180 0.383576770 0.317520830
0.859720610 0.542718620 0.438466670
0.102923630 0.537697350 0.305457070
0.847194920 0.459074180 0.066502700
0.845675320 0.229895430 0.442225610
0.099296360 0.458669240 0.192203600
0.095412720 0.229127520 0.313683690
0.346636270 0.661449250 0.518201420
0.849871340 0.308145400 0.565008270
0.849344930 0.384565920 0.939102800
0.099552450 0.309356750 0.694537400
0.100430830 0.387836470 0.812981410
0.851345520 0.537340480 0.950395470
0.102671680 0.542659970 0.822039270
0.851023000 0.464380890 0.560274860
0.845673770 0.229144940 0.942578780
0.100722230 0.465857620 0.690311640
0.095835860 0.230305020 0.814906560
0.349357660 0.307855430 0.062712760
0.349938580 0.384750900 0.443434310
0.599403690 0.308064940 0.192463730
0.600479510 0.384087680 0.317923260
0.351215200 0.540942830 0.434767140
0.607127550 0.541134850 0.311601740
0.353610720 0.458937070 0.068582080
0.345327950 0.229554580 0.442066760
0.601922580 0.460947990 0.199010300
0.595594350 0.229574640 0.313927800
0.348880360 0.307799880 0.564796110
0.351098010 0.384705160 0.939743740
0.599282520 0.308584220 0.693471780
0.600116160 0.386685630 0.812102570
0.353155450 0.537075430 0.952634140
0.600706590 0.540736360 0.820985700
0.351421130 0.463412110 0.561201030
0.345821010 0.229158890 0.942727680
0.601375930 0.464877590 0.691045210
0.595653440 0.229894660 0.814657120
0.597635770 0.661277560 0.744839960
0.346255870 0.594199560 0.520135010
0.112893200 0.589449500 0.209238670
0.334609220 0.178041080 0.540441350
0.084313030 0.177384470 0.215952140
0.363261780 0.589355290 0.046506010
0.112594270 0.602994310 0.779392240
0.334575930 0.177645560 0.041056170
0.084738430 0.179718890 0.713988800
0.867996200 0.591799400 0.536874180
0.615551150 0.591225300 0.210663560
0.834373090 0.178492800 0.540873020
0.584773540 0.177918760 0.215919420
0.861798850 0.589994060 0.043563010
0.595352420 0.595998650 0.742949480
0.834616510 0.177635080 0.040916420
0.584493070 0.179073940 0.714391990
0.013115770 0.594121240 0.149649500
0.933537530 0.175248380 0.601106140
0.183328330 0.173863200 0.155825690
0.263219120 0.593971340 0.106650270
0.092919010 0.626154060 0.706864610
0.933607450 0.174040810 0.101063110
0.184270440 0.175929860 0.654209940
0.950601510 0.621395560 0.531139000
0.515038150 0.595123540 0.150966570
0.433619180 0.174704320 0.600732140
0.683732920 0.174316090 0.155756890
0.763442440 0.594152630 0.105145320
0.433600720 0.174164490 0.101190610
0.683840800 0.175584780 0.654357730
0.442258460 0.750655420 0.648372540
0.445100900 0.687506700 0.648583680
0.794379550 0.679776230 0.720410480
0.273584100 0.679900470 0.385147820
0.543402640 0.680489100 0.880066260
0.135500670 0.664746380 0.581519330
0.435204030 0.789258460 0.661577040
0.566198040 0.675866400 0.470447680
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)
0.84934132 0.30783623 0.06257382
0.84993552 0.38528750 0.44443749
0.09926276 0.30755427 0.19250323
0.09934918 0.38357677 0.31752083
0.85972061 0.54271862 0.43846667
0.10292363 0.53769735 0.30545707
0.84719492 0.45907418 0.06650270
0.84567532 0.22989543 0.44222561
0.09929636 0.45866924 0.19220360
0.09541272 0.22912752 0.31368369
0.34663627 0.66144925 0.51820142
0.84987134 0.30814540 0.56500827
0.84934493 0.38456592 0.93910280
0.09955245 0.30935675 0.69453740
0.10043083 0.38783647 0.81298141
0.85134552 0.53734048 0.95039547
0.10267168 0.54265997 0.82203927
0.85102300 0.46438089 0.56027486
0.84567377 0.22914494 0.94257878
0.10072223 0.46585762 0.69031164
0.09583586 0.23030502 0.81490656
0.34935766 0.30785543 0.06271276
0.34993858 0.38475090 0.44343431
0.59940369 0.30806494 0.19246373
0.60047951 0.38408768 0.31792326
0.35121520 0.54094283 0.43476714
0.60712755 0.54113485 0.31160174
0.35361072 0.45893707 0.06858208
0.34532795 0.22955458 0.44206676
0.60192258 0.46094799 0.19901030
0.59559435 0.22957464 0.31392780
0.34888036 0.30779988 0.56479611
0.35109801 0.38470516 0.93974374
0.59928252 0.30858422 0.69347178
0.60011616 0.38668563 0.81210257
0.35315545 0.53707543 0.95263414
0.60070659 0.54073636 0.82098570
0.35142113 0.46341211 0.56120103
0.34582101 0.22915889 0.94272768
0.60137593 0.46487759 0.69104521
0.59565344 0.22989466 0.81465712
0.59763577 0.66127756 0.74483996
0.34625587 0.59419956 0.52013501
0.11289320 0.58944950 0.20923867
0.33460922 0.17804108 0.54044135
0.08431303 0.17738447 0.21595214
0.36326178 0.58935529 0.04650601
0.11259427 0.60299431 0.77939224
0.33457593 0.17764556 0.04105617
0.08473843 0.17971889 0.71398880
0.86799620 0.59179940 0.53687418
0.61555115 0.59122530 0.21066356
0.83437309 0.17849280 0.54087302
0.58477354 0.17791876 0.21591942
0.86179885 0.58999406 0.04356301
0.59535242 0.59599865 0.74294948
0.83461651 0.17763508 0.04091642
0.58449307 0.17907394 0.71439199
0.01311577 0.59412124 0.14964950
0.93353753 0.17524838 0.60110614
0.18332833 0.17386320 0.15582569
0.26321912 0.59397134 0.10665027
0.09291901 0.62615406 0.70686461
0.93360745 0.17404081 0.10106311
0.18427044 0.17592986 0.65420994
0.95060151 0.62139556 0.53113900
0.51503815 0.59512354 0.15096657
0.43361918 0.17470432 0.60073214
0.68373292 0.17431609 0.15575689
0.76344244 0.59415263 0.10514532
0.43360072 0.17416449 0.10119061
0.68384080 0.17558478 0.65435773
0.44225846 0.75065542 0.64837254
0.44510090 0.68750670 0.64858368
0.79437955 0.67977623 0.72041048
0.27358410 0.67990047 0.38514782
0.54340264 0.68048910 0.88006626
0.13550067 0.66474638 0.58151933
0.43520403 0.78925846 0.66157704
0.56619804 0.67586640 0.47044768
position of ions in cartesian coordinates (Angst):
6.50858747 7.79632193 0.67812876
6.51314088 9.75786828 4.81648463
0.76066046 7.78918095 2.08620755
0.76132270 9.71454199 3.44105579
6.58812501 13.74500031 4.75177730
0.78871407 13.61783063 3.31031769
6.49213939 11.62660450 0.72070705
6.48049454 5.82237764 4.79251391
0.76091794 11.61634891 2.08296039
0.73115721 5.80292940 3.39947171
2.65630840 16.75199600 5.61588352
6.51264907 7.80415203 6.12314152
6.50861513 9.73959340 10.17730121
0.76288038 7.83483092 7.52688238
0.76961149 9.82242401 8.81049092
6.52394585 13.60879246 10.29968281
0.78678335 13.74351493 8.90865330
6.52147435 11.76100330 6.07184433
6.48048267 5.80337058 10.21497131
0.77184452 11.79840326 7.48108672
0.73439978 5.83275100 8.83135427
2.67716268 7.79680819 0.67963449
2.68161433 9.74427824 4.80561291
4.59329042 7.80211428 2.08577948
4.60153453 9.72748140 3.44541703
2.69139720 13.70002630 4.71168454
4.65247913 13.70488944 3.37690907
2.70975431 11.62313202 0.74324183
2.64628261 5.81374520 4.79079242
4.61259292 11.67406098 2.15672636
4.56409906 5.81425325 3.40211719
2.67350509 7.79540132 6.12084229
2.69049916 9.74311982 10.18424724
4.59236188 7.81526567 7.51533398
4.59875015 9.79327760 8.80096670
2.70626553 13.60207976 10.32394386
4.60327467 13.69479720 8.89723549
2.69297526 11.73646778 6.08188147
2.65006098 5.80372388 10.21658498
4.60840389 11.77358282 7.48903661
4.56455188 5.82235814 8.82865102
4.57974267 16.74764774 8.07202430
2.65339336 15.04881690 5.63683834
0.86511188 14.92851593 2.26757387
2.56414391 4.50910400 5.85690342
0.64609918 4.49247456 2.34032949
2.78371135 14.92612995 0.50399772
0.86282115 15.27155449 8.44647635
2.56388881 4.49908698 0.44493639
0.64935906 4.55159655 7.73768226
6.65154168 14.98802996 5.81824508
4.71703002 14.97349019 2.28301577
6.39388443 4.52054435 5.86158154
4.48117811 4.50600610 2.33997489
6.60405077 14.94230756 0.47210367
4.56224513 15.09438101 8.05153668
6.39574978 4.49882156 0.44342188
4.47902884 4.53526242 7.74205174
0.10050746 15.04683335 1.62179054
7.15379145 4.43837552 6.51434353
1.40486333 4.40329418 1.68872352
2.01707444 15.04303695 1.15579671
0.71204767 15.85810295 7.66047556
7.15432725 4.40779236 1.09524720
1.41208281 4.45563482 7.08984321
7.28455443 15.73758823 5.75609144
3.94678885 15.07221780 1.63606397
3.32286714 4.42459655 6.51029039
5.23951374 4.41476416 1.68797791
5.85033576 15.04762834 1.13948717
3.32272568 4.41092471 1.09662895
5.24034043 4.44689526 7.09144485
3.38907080 19.01124930 7.02658179
3.41085271 17.41193219 7.02886997
6.08740993 17.21614876 7.80727568
2.09650232 17.21929528 4.17394706
4.16414877 17.23420304 9.53750688
1.03835518 16.83549977 6.30207617
3.33501200 19.98891761 7.16968239
4.33883220 17.11712762 5.09836382
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 4214 (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) : 0.2100752E+04 (-0.1160247E+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 = 23857.93118681
-Hartree energ DENC = -38036.44659951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03373531
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00275609
eigenvalues EBANDS = -530.85657643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.75185516 eV
energy without entropy = 2100.74909907 energy(sigma->0) = 2100.75093647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240670E+04 (-0.2151099E+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 = 23857.93118681
-Hartree energ DENC = -38036.44659951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03373531
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01751280
eigenvalues EBANDS = -2771.54127862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.91809032 eV
energy without entropy = -139.93560312 energy(sigma->0) = -139.92392792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3261871E+03 (-0.3228756E+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 = 23857.93118681
-Hartree energ DENC = -38036.44659951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03373531
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02208877
eigenvalues EBANDS = -3097.68873718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.10515045 eV
energy without entropy = -466.08306168 energy(sigma->0) = -466.09778753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1246067E+02 (-0.1241141E+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 = 23857.93118681
-Hartree energ DENC = -38036.44659951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03373531
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02402597
eigenvalues EBANDS = -3110.14746874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.56581921 eV
energy without entropy = -478.54179324 energy(sigma->0) = -478.55781055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4685342E+00 (-0.4683092E+00)
number of electron 325.9999869 magnetization
augmentation part 12.2132935 magnetization
Broyden mixing:
rms(total) = 0.42678E+01 rms(broyden)= 0.42644E+01
rms(prec ) = 0.44554E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38036.44659951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03373531
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02408919
eigenvalues EBANDS = -3110.61593971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.03435340 eV
energy without entropy = -479.01026421 energy(sigma->0) = -479.02632367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3134128E+02 (-0.1447885E+02)
number of electron 325.9999873 magnetization
augmentation part 9.3964325 magnetization
Broyden mixing:
rms(total) = 0.26964E+01 rms(broyden)= 0.26943E+01
rms(prec ) = 0.27529E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9059
0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38442.05868428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34061411
PAW double counting = 19869.03366809 -19200.06415555
entropy T*S EENTRO = 0.01926671
eigenvalues EBANDS = -2693.77684693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.69307682 eV
energy without entropy = -447.71234353 energy(sigma->0) = -447.69949906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1618062E-01 (-0.3863931E+01)
number of electron 325.9999874 magnetization
augmentation part 9.1116440 magnetization
Broyden mixing:
rms(total) = 0.13430E+01 rms(broyden)= 0.13410E+01
rms(prec ) = 0.14107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0006
1.1966 0.8046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38490.23600115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20455788
PAW double counting = 26787.18146301 -26118.11767759
entropy T*S EENTRO = -0.01134215
eigenvalues EBANDS = -2649.51095722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.67689620 eV
energy without entropy = -447.66555405 energy(sigma->0) = -447.67311549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) : 0.5631760E+00 (-0.7729717E+00)
number of electron 325.9999872 magnetization
augmentation part 8.9908618 magnetization
Broyden mixing:
rms(total) = 0.98988E+00 rms(broyden)= 0.98705E+00
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0224
1.2837 1.2837 0.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38498.49716014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.85277825
PAW double counting = 30709.68315922 -30040.30225469
entropy T*S EENTRO = 0.00597187
eigenvalues EBANDS = -2643.66927569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.11372016 eV
energy without entropy = -447.11969203 energy(sigma->0) = -447.11571078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1292160E+01 (-0.7901517E+00)
number of electron 325.9999877 magnetization
augmentation part 9.4322984 magnetization
Broyden mixing:
rms(total) = 0.57971E+00 rms(broyden)= 0.57458E+00
rms(prec ) = 0.66961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.2376 0.9610 0.9610 0.4119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38513.19324313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11760072
PAW double counting = 32726.81197564 -32057.22587126
entropy T*S EENTRO = 0.00828776
eigenvalues EBANDS = -2629.15337053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82155978 eV
energy without entropy = -445.82984754 energy(sigma->0) = -445.82432237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.5714616E+00 (-0.6562000E+00)
number of electron 325.9999872 magnetization
augmentation part 9.0631173 magnetization
Broyden mixing:
rms(total) = 0.64836E+00 rms(broyden)= 0.64327E+00
rms(prec ) = 0.73025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
2.2743 1.0411 1.0411 0.6792 0.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38544.41958640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25992059
PAW double counting = 34864.67192917 -34195.34955922
entropy T*S EENTRO = 0.00532606
eigenvalues EBANDS = -2601.37411260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.39302137 eV
energy without entropy = -446.39834743 energy(sigma->0) = -446.39479672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7673891E+00 (-0.6152355E-01)
number of electron 325.9999873 magnetization
augmentation part 9.0872777 magnetization
Broyden mixing:
rms(total) = 0.34630E+00 rms(broyden)= 0.34623E+00
rms(prec ) = 0.39502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0794
2.2800 1.2439 1.0478 0.7688 0.7688 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38548.81324165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48966700
PAW double counting = 34850.05824234 -34180.64233433
entropy T*S EENTRO = -0.02593712
eigenvalues EBANDS = -2596.50508950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62563224 eV
energy without entropy = -445.59969512 energy(sigma->0) = -445.61698653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4082858E-02 (-0.1752529E+00)
number of electron 325.9999875 magnetization
augmentation part 9.3132818 magnetization
Broyden mixing:
rms(total) = 0.38826E+00 rms(broyden)= 0.38388E+00
rms(prec ) = 0.43838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9927
2.3254 1.2589 0.8971 0.8971 0.5930 0.5930 0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38548.05472977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41397792
PAW double counting = 34664.95914836 -33995.38962910
entropy T*S EENTRO = -0.04982510
eigenvalues EBANDS = -2597.32171843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62971510 eV
energy without entropy = -445.57988999 energy(sigma->0) = -445.61310673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4482222E-01 (-0.1181556E+00)
number of electron 325.9999873 magnetization
augmentation part 9.1527438 magnetization
Broyden mixing:
rms(total) = 0.18630E+00 rms(broyden)= 0.18273E+00
rms(prec ) = 0.20869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
2.2879 1.4215 1.0617 0.8249 0.8249 0.3962 0.4983 0.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38548.56599173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57587548
PAW double counting = 34713.58474744 -34044.06734173
entropy T*S EENTRO = -0.04587542
eigenvalues EBANDS = -2596.87936793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58489288 eV
energy without entropy = -445.53901745 energy(sigma->0) = -445.56960107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2586008E-02 (-0.2381131E-01)
number of electron 325.9999874 magnetization
augmentation part 9.2501643 magnetization
Broyden mixing:
rms(total) = 0.14624E+00 rms(broyden)= 0.14480E+00
rms(prec ) = 0.16604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.7571 2.5851 0.9864 0.9864 0.8657 0.8657 0.6320 0.3913 0.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38548.96829881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53998281
PAW double counting = 34623.07553202 -33953.52166936
entropy T*S EENTRO = -0.07710990
eigenvalues EBANDS = -2596.44380464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58230687 eV
energy without entropy = -445.50519697 energy(sigma->0) = -445.55660357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3020030E-01 (-0.4669803E-02)
number of electron 325.9999874 magnetization
augmentation part 9.2954484 magnetization
Broyden mixing:
rms(total) = 0.25849E+00 rms(broyden)= 0.25807E+00
rms(prec ) = 0.29786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
2.6701 2.5136 0.9879 0.9879 0.9006 0.9006 0.6844 0.4107 0.4129 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38549.80293555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63047544
PAW double counting = 34459.05329685 -33789.44226212
entropy T*S EENTRO = -0.06892054
eigenvalues EBANDS = -2595.79522226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61250717 eV
energy without entropy = -445.54358663 energy(sigma->0) = -445.58953366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3270670E-01 (-0.3289451E-02)
number of electron 325.9999874 magnetization
augmentation part 9.2609920 magnetization
Broyden mixing:
rms(total) = 0.13464E+00 rms(broyden)= 0.13439E+00
rms(prec ) = 0.15515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
2.8617 2.3242 1.2832 0.8743 0.8743 0.8410 0.7212 0.7212 0.4112 0.4112
0.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.24685579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68291159
PAW double counting = 34491.57705177 -33821.98303987
entropy T*S EENTRO = -0.07716013
eigenvalues EBANDS = -2595.34576906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57980047 eV
energy without entropy = -445.50264034 energy(sigma->0) = -445.55408043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.2265990E-02 (-0.6758975E-02)
number of electron 325.9999873 magnetization
augmentation part 9.2026509 magnetization
Broyden mixing:
rms(total) = 0.41139E-01 rms(broyden)= 0.37800E-01
rms(prec ) = 0.43241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0749
2.9564 2.4126 0.9660 0.9660 1.0438 1.0438 0.8456 0.8456 0.4936 0.4936
0.4161 0.4161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38551.04482517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76552527
PAW double counting = 34532.71496408 -33863.14764527
entropy T*S EENTRO = -0.06984802
eigenvalues EBANDS = -2594.60876640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57753448 eV
energy without entropy = -445.50768646 energy(sigma->0) = -445.55425181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4944797E-02 (-0.3012001E-03)
number of electron 325.9999874 magnetization
augmentation part 9.2118757 magnetization
Broyden mixing:
rms(total) = 0.11236E-01 rms(broyden)= 0.11227E-01
rms(prec ) = 0.13005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.7912 2.3417 1.2715 1.2715 1.0378 0.9203 0.9203 0.6723 0.6723 0.7029
0.4190 0.4190 0.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.80934399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75031848
PAW double counting = 34516.39462865 -33846.81912782
entropy T*S EENTRO = -0.07313895
eigenvalues EBANDS = -2594.83887667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58247928 eV
energy without entropy = -445.50934033 energy(sigma->0) = -445.55809963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1263783E-02 (-0.1359862E-03)
number of electron 325.9999874 magnetization
augmentation part 9.2143651 magnetization
Broyden mixing:
rms(total) = 0.64571E-02 rms(broyden)= 0.64534E-02
rms(prec ) = 0.82817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
2.6896 2.4114 1.5289 1.5289 0.8633 0.8633 0.9078 0.9078 0.6964 0.6964
0.5004 0.5004 0.4196 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.70908617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74800249
PAW double counting = 34516.77874431 -33847.19902041
entropy T*S EENTRO = -0.07320793
eigenvalues EBANDS = -2594.94223637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58374306 eV
energy without entropy = -445.51053513 energy(sigma->0) = -445.55934041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1727556E-02 (-0.1816431E-03)
number of electron 325.9999874 magnetization
augmentation part 9.2219662 magnetization
Broyden mixing:
rms(total) = 0.28944E-01 rms(broyden)= 0.28836E-01
rms(prec ) = 0.33449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
2.6241 2.4128 2.4128 1.0988 1.0988 1.1436 0.8307 0.8307 0.8825 0.7305
0.7305 0.5313 0.5313 0.4192 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.74184307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75016173
PAW double counting = 34513.27431971 -33843.69520099
entropy T*S EENTRO = -0.07518228
eigenvalues EBANDS = -2594.91078673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58547061 eV
energy without entropy = -445.51028833 energy(sigma->0) = -445.56040985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.1557075E-02 (-0.4613581E-03)
number of electron 325.9999873 magnetization
augmentation part 9.2061790 magnetization
Broyden mixing:
rms(total) = 0.20699E-01 rms(broyden)= 0.20345E-01
rms(prec ) = 0.23652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
2.9343 2.5409 2.5409 1.1302 1.1302 1.1313 1.1313 0.9588 0.9588 0.7348
0.7348 0.6522 0.4199 0.4199 0.4981 0.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.69544195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76371173
PAW double counting = 34521.57631084 -33852.00334923
entropy T*S EENTRO = -0.07125386
eigenvalues EBANDS = -2594.97006624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58702769 eV
energy without entropy = -445.51577383 energy(sigma->0) = -445.56327640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1327575E-02 (-0.6973336E-04)
number of electron 325.9999873 magnetization
augmentation part 9.2090525 magnetization
Broyden mixing:
rms(total) = 0.12115E-01 rms(broyden)= 0.12114E-01
rms(prec ) = 0.13923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
3.7434 2.7364 2.3431 1.3037 1.3037 1.0850 1.0850 0.9412 0.9412 0.9093
0.7617 0.7617 0.6569 0.4196 0.4196 0.5046 0.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.46650136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75678998
PAW double counting = 34509.70057764 -33840.12432611
entropy T*S EENTRO = -0.07218299
eigenvalues EBANDS = -2595.19577345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58835526 eV
energy without entropy = -445.51617227 energy(sigma->0) = -445.56429427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7231548E-03 (-0.1317715E-03)
number of electron 325.9999874 magnetization
augmentation part 9.2182544 magnetization
Broyden mixing:
rms(total) = 0.13451E-01 rms(broyden)= 0.13276E-01
rms(prec ) = 0.15275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
4.8098 2.5387 2.5387 1.3066 1.3066 1.0417 1.0417 1.0522 1.0522 0.9666
0.8414 0.8414 0.8301 0.6516 0.4197 0.4197 0.5051 0.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.37331924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75011844
PAW double counting = 34502.15876264 -33832.57838215
entropy T*S EENTRO = -0.07430168
eigenvalues EBANDS = -2595.28501745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58907842 eV
energy without entropy = -445.51477674 energy(sigma->0) = -445.56431119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2903271E-03 (-0.2485299E-04)
number of electron 325.9999874 magnetization
augmentation part 9.2155043 magnetization
Broyden mixing:
rms(total) = 0.49114E-02 rms(broyden)= 0.48963E-02
rms(prec ) = 0.54914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
5.6388 2.8094 2.4233 1.6564 1.6564 1.0191 1.0191 0.9138 0.9138 1.0019
1.0019 0.9326 0.7509 0.7509 0.6327 0.4196 0.4196 0.5047 0.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.35188105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75462495
PAW double counting = 34506.47850137 -33836.89878143
entropy T*S EENTRO = -0.07353630
eigenvalues EBANDS = -2595.31135730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58936875 eV
energy without entropy = -445.51583245 energy(sigma->0) = -445.56485665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1907559E-03 (-0.3197352E-05)
number of electron 325.9999874 magnetization
augmentation part 9.2154374 magnetization
Broyden mixing:
rms(total) = 0.53208E-02 rms(broyden)= 0.53207E-02
rms(prec ) = 0.60938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
6.4678 2.7032 2.4203 1.5056 1.5056 1.4662 1.0605 1.0605 0.9194 0.9194
1.0237 1.0237 0.8178 0.7517 0.7517 0.6351 0.5050 0.5050 0.4196 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.33180017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75485855
PAW double counting = 34510.14922314 -33840.57091449
entropy T*S EENTRO = -0.07363530
eigenvalues EBANDS = -2595.33035226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58955950 eV
energy without entropy = -445.51592421 energy(sigma->0) = -445.56501440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8136716E-04 (-0.5300463E-05)
number of electron 325.9999874 magnetization
augmentation part 9.2142369 magnetization
Broyden mixing:
rms(total) = 0.17797E-02 rms(broyden)= 0.17551E-02
rms(prec ) = 0.20095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
6.6901 2.6624 2.4406 1.7583 1.7583 1.4153 1.0466 1.0466 0.9365 0.9365
0.9604 0.9604 0.9156 0.7785 0.7785 0.4196 0.4196 0.5049 0.5049 0.6579
0.6160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.29734779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75536002
PAW double counting = 34510.86899517 -33841.29149812
entropy T*S EENTRO = -0.07333263
eigenvalues EBANDS = -2595.36487853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58964087 eV
energy without entropy = -445.51630824 energy(sigma->0) = -445.56519666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.5176109E-04 (-0.2001562E-05)
number of electron 325.9999874 magnetization
augmentation part 9.2131214 magnetization
Broyden mixing:
rms(total) = 0.17689E-02 rms(broyden)= 0.17338E-02
rms(prec ) = 0.20099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
7.2896 2.9323 2.5047 2.5047 1.5446 1.5446 1.0301 1.0301 0.9249 0.9249
1.0187 1.0187 0.8642 0.8642 0.7845 0.7845 0.7603 0.4196 0.4196 0.5050
0.5050 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.28375595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75622997
PAW double counting = 34511.39180044 -33841.81480304
entropy T*S EENTRO = -0.07304181
eigenvalues EBANDS = -2595.37918327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58969263 eV
energy without entropy = -445.51665082 energy(sigma->0) = -445.56534536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.5107202E-04 (-0.4376656E-06)
number of electron 325.9999874 magnetization
augmentation part 9.2130898 magnetization
Broyden mixing:
rms(total) = 0.15707E-02 rms(broyden)= 0.15699E-02
rms(prec ) = 0.17945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
7.4469 2.8404 2.5313 2.5313 1.6755 1.6755 1.0489 1.0489 0.9371 0.9371
1.0110 1.0110 0.9185 0.9185 0.9102 0.7481 0.7481 0.4196 0.4196 0.5050
0.5050 0.7159 0.6316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.24263331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75505634
PAW double counting = 34511.42487736 -33841.84784340
entropy T*S EENTRO = -0.07306682
eigenvalues EBANDS = -2595.41919488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58974370 eV
energy without entropy = -445.51667688 energy(sigma->0) = -445.56538810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1424764E-04 (-0.3223264E-06)
number of electron 325.9999874 magnetization
augmentation part 9.2134639 magnetization
Broyden mixing:
rms(total) = 0.47116E-03 rms(broyden)= 0.46315E-03
rms(prec ) = 0.53056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
7.5620 3.0477 2.6446 2.6446 1.8173 1.8173 1.0533 1.0533 1.1656 0.9634
0.9634 0.9926 0.9926 0.9887 0.9887 0.7608 0.7608 0.7740 0.7740 0.4196
0.4196 0.5050 0.5050 0.6275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.21905804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75422376
PAW double counting = 34510.71222273 -33841.13480415
entropy T*S EENTRO = -0.07316068
eigenvalues EBANDS = -2595.44224258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58975795 eV
energy without entropy = -445.51659727 energy(sigma->0) = -445.56537106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2115065E-04 (-0.1939317E-06)
number of electron 325.9999874 magnetization
augmentation part 9.2136306 magnetization
Broyden mixing:
rms(total) = 0.17015E-03 rms(broyden)= 0.16465E-03
rms(prec ) = 0.18795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
7.6737 3.6446 2.6392 2.2681 1.9276 1.6824 1.6824 1.0544 1.0544 0.9536
0.9536 1.0103 1.0103 0.9951 0.9951 0.4196 0.4196 0.5050 0.5050 0.7603
0.7603 0.8090 0.8090 0.7436 0.6280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.18638564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75342942
PAW double counting = 34509.89477729 -33840.31711809
entropy T*S EENTRO = -0.07318348
eigenvalues EBANDS = -2595.47435962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58977910 eV
energy without entropy = -445.51659562 energy(sigma->0) = -445.56538461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6066424E-05 (-0.3635617E-07)
number of electron 325.9999874 magnetization
augmentation part 9.2136306 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23857.93118681
-Hartree energ DENC = -38550.17822741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75348820
PAW double counting = 34510.09842957 -33840.52083332
entropy T*S EENTRO = -0.07317848
eigenvalues EBANDS = -2595.48252474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58978517 eV
energy without entropy = -445.51660668 energy(sigma->0) = -445.56539234
--------------------------------------------------------------------------------------------------------
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 -89.8532 2 -89.8663 3 -89.8513 4 -89.8499 5 -89.9890
6 -89.9874 7 -89.7255 8 -90.2037 9 -89.7337 10 -90.1964
11 -90.2351 12 -89.8271 13 -89.8605 14 -89.8515 15 -89.9367
16 -90.0800 17 -90.0810 18 -89.8365 19 -90.1876 20 -89.8792
21 -90.2015 22 -89.8546 23 -89.8823 24 -89.8547 25 -89.8366
26 -89.9759 27 -90.0275 28 -89.7250 29 -90.2059 30 -89.7438
31 -90.1997 32 -89.8306 33 -89.8716 34 -89.8366 35 -89.9043
36 -90.0621 37 -90.2093 38 -89.8559 39 -90.1885 40 -89.8933
41 -90.1993 42 -90.3179 43 -76.1372 44 -76.7795 45 -76.9809
46 -76.9819 47 -76.7239 48 -76.3809 49 -76.9834 50 -76.9870
51 -76.3976 52 -76.7620 53 -76.9754 54 -76.9812 55 -76.7789
56 -76.6096 57 -76.9832 58 -76.9771 59 -40.0052 60 -40.2894
61 -40.3183 62 -39.8726 63 -39.7793 64 -40.3146 65 -40.2916
66 -40.0548 67 -39.9282 68 -40.2986 69 -40.3143 70 -39.9334
71 -40.3180 72 -40.2853 73 -37.4759 74 -68.3977 75 -80.5279
76 -79.8551 77 -80.3961 78 -79.9289 79 -77.7914 80 -79.4227
E-fermi : -0.8850 XC(G=0): -5.5328 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8715 2.00000
2 -24.3780 2.00000
3 -24.3063 2.00000
4 -23.6167 2.00000
5 -22.9970 2.00000
6 -22.0098 2.00000
7 -21.7208 2.00000
8 -21.6774 2.00000
9 -21.5954 2.00000
10 -21.1919 2.00000
11 -21.1902 2.00000
12 -21.1887 2.00000
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14 -21.0177 2.00000
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16 -20.7526 2.00000
17 -20.6941 2.00000
18 -20.6924 2.00000
19 -20.6141 2.00000
20 -20.5615 2.00000
21 -20.4228 2.00000
22 -20.0682 2.00000
23 -15.1610 2.00000
24 -12.3677 2.00000
25 -11.6815 2.00000
26 -11.3666 2.00000
27 -11.2953 2.00000
28 -10.9669 2.00000
29 -10.8894 2.00000
30 -10.7407 2.00000
31 -10.5931 2.00000
32 -10.4360 2.00000
33 -10.4104 2.00000
34 -10.3200 2.00000
35 -10.2871 2.00000
36 -10.2261 2.00000
37 -10.1277 2.00000
38 -10.0748 2.00000
39 -10.0566 2.00000
40 -10.0139 2.00000
41 -9.6971 2.00000
42 -9.6622 2.00000
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44 -9.6039 2.00000
45 -9.4937 2.00000
46 -9.3826 2.00000
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48 -9.1689 2.00000
49 -9.0664 2.00000
50 -8.8468 2.00000
51 -8.8362 2.00000
52 -8.6918 2.00000
53 -8.6548 2.00000
54 -8.4870 2.00000
55 -8.3146 2.00000
56 -8.0958 2.00000
57 -7.8757 2.00000
58 -7.8643 2.00000
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60 -7.7331 2.00000
61 -7.6589 2.00000
62 -7.6351 2.00000
63 -7.5244 2.00000
64 -7.3537 2.00000
65 -7.1191 2.00000
66 -7.0146 2.00000
67 -6.9860 2.00000
68 -6.9244 2.00000
69 -6.8619 2.00000
70 -6.8583 2.00000
71 -6.7814 2.00000
72 -6.7541 2.00000
73 -6.6341 2.00000
74 -6.5512 2.00000
75 -6.4605 2.00000
76 -6.3906 2.00000
77 -6.3009 2.00000
78 -6.2613 2.00000
79 -6.2052 2.00000
80 -6.0131 2.00000
81 -5.8657 2.00000
82 -5.8221 2.00000
83 -5.7293 2.00000
84 -5.7093 2.00000
85 -5.5880 2.00000
86 -5.5833 2.00000
87 -5.5748 2.00000
88 -5.4992 2.00000
89 -5.4510 2.00000
90 -5.2982 2.00000
91 -5.2531 2.00000
92 -5.1765 2.00000
93 -5.0941 2.00000
94 -5.0334 2.00000
95 -5.0088 2.00000
96 -5.0031 2.00000
97 -4.9131 2.00000
98 -4.8831 2.00000
99 -4.8076 2.00000
100 -4.7883 2.00000
101 -4.7631 2.00000
102 -4.7195 2.00000
103 -4.7112 2.00000
104 -4.6847 2.00000
105 -4.6426 2.00000
106 -4.6157 2.00000
107 -4.6020 2.00000
108 -4.5099 2.00000
109 -4.4632 2.00000
110 -4.4380 2.00000
111 -4.4128 2.00000
112 -4.3465 2.00000
113 -4.3338 2.00000
114 -4.3134 2.00000
115 -4.2386 2.00000
116 -4.1637 2.00000
117 -4.1160 2.00000
118 -4.1074 2.00000
119 -4.0563 2.00000
120 -4.0377 2.00000
121 -3.9914 2.00000
122 -3.9109 2.00000
123 -3.7919 2.00000
124 -3.7715 2.00000
125 -3.7009 2.00000
126 -3.6789 2.00000
127 -3.6677 2.00000
128 -3.6250 2.00000
129 -3.5779 2.00000
130 -3.5235 2.00000
131 -3.5001 2.00000
132 -3.4815 2.00000
133 -3.4357 2.00000
134 -3.3991 2.00000
135 -3.2500 2.00000
136 -3.1885 2.00000
137 -3.1560 2.00000
138 -2.6294 2.00000
139 -2.6174 2.00000
140 -2.5555 2.00000
141 -2.4441 2.00000
142 -2.3545 2.00000
143 -2.3343 2.00000
144 -2.3089 2.00000
145 -2.3026 2.00000
146 -2.2546 2.00000
147 -2.2322 2.00000
148 -2.2152 2.00000
149 -2.1905 2.00000
150 -2.1378 2.00000
151 -2.0514 2.00000
152 -2.0248 2.00000
153 -2.0027 2.00000
154 -1.9716 2.00000
155 -1.9573 2.00000
156 -1.8822 2.00000
157 -1.7956 2.00000
158 -1.7388 2.00000
159 -1.6118 2.00000
160 -1.4491 2.00049
161 -1.0732 2.03576
162 -0.9384 1.43493
163 -0.8804 0.96117
164 -0.6114 -0.06577
165 0.3009 -0.00000
166 0.6300 -0.00000
167 0.6357 -0.00000
168 0.6949 -0.00000
169 0.6967 -0.00000
170 0.7016 -0.00000
171 0.8806 -0.00000
172 0.9068 -0.00000
173 0.9654 -0.00000
174 0.9759 -0.00000
175 1.0583 -0.00000
176 1.1813 -0.00000
177 1.2184 -0.00000
178 1.3604 -0.00000
179 1.5768 -0.00000
180 1.6005 -0.00000
181 1.7036 -0.00000
182 1.7193 -0.00000
183 2.0580 -0.00000
184 2.0717 -0.00000
185 2.1291 -0.00000
186 2.2123 -0.00000
187 2.2564 -0.00000
188 2.2864 -0.00000
189 2.3867 -0.00000
190 2.4219 -0.00000
191 2.4619 -0.00000
192 2.4728 -0.00000
193 2.5240 -0.00000
194 2.5547 -0.00000
195 2.6060 -0.00000
196 2.7895 -0.00000
197 2.8010 -0.00000
198 2.8562 -0.00000
199 2.9879 -0.00000
200 3.0874 -0.00000
201 3.1651 -0.00000
202 3.1859 -0.00000
203 3.1868 -0.00000
204 3.2093 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8702 2.00000
2 -24.3776 2.00000
3 -24.3061 2.00000
4 -23.6165 2.00000
5 -22.9961 2.00000
6 -22.0089 2.00000
7 -21.5648 2.00000
8 -21.5616 2.00000
9 -21.5314 2.00000
10 -21.5285 2.00000
11 -21.4366 2.00000
12 -21.4026 2.00000
13 -20.8733 2.00000
14 -20.8701 2.00000
15 -20.8341 2.00000
16 -20.8305 2.00000
17 -20.6906 2.00000
18 -20.6274 2.00000
19 -20.6212 2.00000
20 -20.5698 2.00000
21 -20.5363 2.00000
22 -20.0685 2.00000
23 -15.1598 2.00000
24 -11.8395 2.00000
25 -11.8328 2.00000
26 -11.2070 2.00000
27 -11.1926 2.00000
28 -10.9623 2.00000
29 -10.9515 2.00000
30 -10.8322 2.00000
31 -10.8273 2.00000
32 -10.6978 2.00000
33 -10.6619 2.00000
34 -10.5375 2.00000
35 -10.5011 2.00000
36 -10.3210 2.00000
37 -10.3068 2.00000
38 -10.2818 2.00000
39 -10.2735 2.00000
40 -9.7373 2.00000
41 -9.7008 2.00000
42 -9.6273 2.00000
43 -9.5807 2.00000
44 -9.5539 2.00000
45 -9.4370 2.00000
46 -9.4054 2.00000
47 -9.3994 2.00000
48 -9.3122 2.00000
49 -9.2856 2.00000
50 -8.6841 2.00000
51 -8.6560 2.00000
52 -8.5833 2.00000
53 -8.4704 2.00000
54 -8.4578 2.00000
55 -8.3764 2.00000
56 -8.2413 2.00000
57 -8.0516 2.00000
58 -7.7351 2.00000
59 -7.6493 2.00000
60 -7.5482 2.00000
61 -7.5393 2.00000
62 -7.4520 2.00000
63 -7.3830 2.00000
64 -7.2960 2.00000
65 -7.0873 2.00000
66 -6.8831 2.00000
67 -6.8478 2.00000
68 -6.8063 2.00000
69 -6.6809 2.00000
70 -6.6440 2.00000
71 -6.5164 2.00000
72 -6.4389 2.00000
73 -6.3872 2.00000
74 -6.3216 2.00000
75 -6.0802 2.00000
76 -6.0211 2.00000
77 -6.0150 2.00000
78 -5.9470 2.00000
79 -5.8953 2.00000
80 -5.8158 2.00000
81 -5.7968 2.00000
82 -5.6946 2.00000
83 -5.5829 2.00000
84 -5.4872 2.00000
85 -5.4716 2.00000
86 -5.4312 2.00000
87 -5.4231 2.00000
88 -5.3857 2.00000
89 -5.3772 2.00000
90 -5.3502 2.00000
91 -5.2584 2.00000
92 -5.2550 2.00000
93 -5.2468 2.00000
94 -5.1817 2.00000
95 -5.1158 2.00000
96 -5.0225 2.00000
97 -5.0014 2.00000
98 -4.9849 2.00000
99 -4.9753 2.00000
100 -4.9087 2.00000
101 -4.9015 2.00000
102 -4.8534 2.00000
103 -4.7744 2.00000
104 -4.7605 2.00000
105 -4.6834 2.00000
106 -4.6319 2.00000
107 -4.5667 2.00000
108 -4.5564 2.00000
109 -4.5161 2.00000
110 -4.4983 2.00000
111 -4.4593 2.00000
112 -4.4171 2.00000
113 -4.3489 2.00000
114 -4.3143 2.00000
115 -4.2855 2.00000
116 -4.2316 2.00000
117 -4.2236 2.00000
118 -4.1970 2.00000
119 -4.1151 2.00000
120 -4.0288 2.00000
121 -3.9978 2.00000
122 -3.9636 2.00000
123 -3.9293 2.00000
124 -3.8984 2.00000
125 -3.8466 2.00000
126 -3.8236 2.00000
127 -3.7939 2.00000
128 -3.7346 2.00000
129 -3.6999 2.00000
130 -3.6370 2.00000
131 -3.6082 2.00000
132 -3.3830 2.00000
133 -3.3726 2.00000
134 -3.3449 2.00000
135 -3.3325 2.00000
136 -3.2595 2.00000
137 -3.2473 2.00000
138 -3.1972 2.00000
139 -3.1002 2.00000
140 -3.0580 2.00000
141 -3.0495 2.00000
142 -3.0045 2.00000
143 -2.9054 2.00000
144 -2.8911 2.00000
145 -2.6056 2.00000
146 -2.5394 2.00000
147 -2.3431 2.00000
148 -2.3369 2.00000
149 -2.2302 2.00000
150 -2.2151 2.00000
151 -2.1741 2.00000
152 -2.1457 2.00000
153 -2.0690 2.00000
154 -2.0430 2.00000
155 -2.0364 2.00000
156 -2.0052 2.00000
157 -1.9406 2.00000
158 -1.8725 2.00000
159 -1.8629 2.00000
160 -1.8185 2.00000
161 -1.7794 2.00000
162 -1.6761 2.00000
163 -1.6649 2.00000
164 -0.8839 0.99058
165 0.3755 -0.00000
166 0.3955 -0.00000
167 0.8399 -0.00000
168 0.8511 -0.00000
169 1.5151 -0.00000
170 1.5650 -0.00000
171 1.6156 -0.00000
172 1.6224 -0.00000
173 1.6365 -0.00000
174 1.6613 -0.00000
175 1.7795 -0.00000
176 1.7871 -0.00000
177 1.9670 -0.00000
178 1.9903 -0.00000
179 2.1948 -0.00000
180 2.2212 -0.00000
181 2.2366 -0.00000
182 2.2549 -0.00000
183 2.3593 -0.00000
184 2.3644 -0.00000
185 2.3729 -0.00000
186 2.4009 -0.00000
187 2.4094 -0.00000
188 2.4174 -0.00000
189 2.5830 -0.00000
190 2.6058 -0.00000
191 2.6276 -0.00000
192 2.6667 -0.00000
193 2.8005 -0.00000
194 2.8382 -0.00000
195 3.3084 -0.00000
196 3.3196 -0.00000
197 3.4043 -0.00000
198 3.4346 -0.00000
199 3.4861 -0.00000
200 3.4947 -0.00000
201 3.5301 -0.00000
202 3.5392 -0.00000
203 3.6075 -0.00000
204 3.6630 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8710 2.00000
2 -24.3776 2.00000
3 -24.3057 2.00000
4 -23.6163 2.00000
5 -22.9966 2.00000
6 -22.0093 2.00000
7 -21.7041 2.00000
8 -21.6950 2.00000
9 -21.5951 2.00000
10 -21.1909 2.00000
11 -21.1906 2.00000
12 -21.1888 2.00000
13 -21.1839 2.00000
14 -21.0176 2.00000
15 -20.9821 2.00000
16 -20.7294 2.00000
17 -20.7138 2.00000
18 -20.6984 2.00000
19 -20.6111 2.00000
20 -20.5577 2.00000
21 -20.4242 2.00000
22 -20.0685 2.00000
23 -15.1609 2.00000
24 -12.1204 2.00000
25 -12.0857 2.00000
26 -11.4782 2.00000
27 -11.4198 2.00000
28 -10.8478 2.00000
29 -10.7472 2.00000
30 -10.4064 2.00000
31 -10.3529 2.00000
32 -10.3432 2.00000
33 -10.3244 2.00000
34 -10.2805 2.00000
35 -10.2145 2.00000
36 -10.1658 2.00000
37 -10.1452 2.00000
38 -10.1156 2.00000
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58 -7.8072 2.00000
59 -7.7804 2.00000
60 -7.7033 2.00000
61 -7.6392 2.00000
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63 -7.3471 2.00000
64 -7.0007 2.00000
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69 -6.8434 2.00000
70 -6.8266 2.00000
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72 -6.7469 2.00000
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74 -6.6002 2.00000
75 -6.4897 2.00000
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80 -6.1205 2.00000
81 -6.0056 2.00000
82 -5.8917 2.00000
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84 -5.6176 2.00000
85 -5.5346 2.00000
86 -5.4567 2.00000
87 -5.4426 2.00000
88 -5.4354 2.00000
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90 -5.4141 2.00000
91 -5.3949 2.00000
92 -5.3381 2.00000
93 -5.3256 2.00000
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95 -5.2055 2.00000
96 -5.1291 2.00000
97 -5.0717 2.00000
98 -4.9986 2.00000
99 -4.8277 2.00000
100 -4.8100 2.00000
101 -4.8001 2.00000
102 -4.7960 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 30070.06834-35804.22600 29592.02311 87.03097 56.70213 42.53583
Hartree 34470.79866-29434.10645 33513.50395 26.19277 55.69676 35.72341
E(xc) -1327.89333 -1329.44479 -1327.23565 0.30028 -0.10379 -0.17209
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n-local 890.51124 906.52891 908.52897 -0.78121 0.47383 3.72733
augment -22.62164 -20.31734 -24.33568 -0.35654 -0.11941 0.92482
Kinetic 4565.79775 4546.27166 4500.92790 -2.93661 3.49395 1.56103
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1699142 -19.9853536 -17.7247212 -1.7541853 -0.2253390 -0.3208268
in kB -6.9852481 -15.2239869 -13.5019339 -1.3362633 -0.1716536 -0.2443921
external PRESSURE = -11.9037229 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 0.628E+03 0.499E+02 -.496E+02 -.649E+03 -.563E+02 0.236E+02 0.211E+02 0.636E+01 -.665E-04 -.712E-03 -.249E-03
0.261E+02 0.628E+03 -.496E+02 -.499E+02 -.649E+03 0.561E+02 0.238E+02 0.209E+02 -.648E+01 -.912E-04 -.146E-02 -.207E-03
-.392E+02 -.452E+03 0.693E+01 0.610E+02 0.474E+03 -.140E+02 -.219E+02 -.220E+02 0.711E+01 -.232E-03 0.198E-02 -.203E-03
-.948E+01 -.208E+03 -.213E+02 0.785E+01 0.205E+03 0.308E+01 0.175E+01 0.307E+01 0.183E+02 -.105E-02 0.491E-02 -.162E-02
0.262E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 -.854E-04 -.137E-02 0.336E-03
0.261E+02 0.625E+03 -.506E+02 -.499E+02 -.645E+03 0.565E+02 0.237E+02 0.206E+02 -.593E+01 -.824E-04 -.672E-03 0.118E-03
0.411E+02 -.872E+02 0.316E+02 -.463E+02 0.883E+02 -.361E+02 0.517E+01 -.107E+01 0.450E+01 -.142E-04 0.302E-03 -.586E-05
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.808E+00 -.468E+01 -.405E-04 -.839E-04 -.492E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.863E+00 0.470E+01 -.388E-04 -.212E-03 0.243E-04
0.401E+02 -.849E+02 -.282E+02 -.451E+02 0.860E+02 0.326E+02 0.500E+01 -.104E+01 -.437E+01 0.428E-04 0.327E-03 -.172E-04
0.172E+02 -.105E+03 0.211E+02 -.181E+02 0.110E+03 -.269E+02 0.111E+01 -.469E+01 0.586E+01 0.194E-03 0.674E-03 -.353E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.875E+00 -.470E+01 -.500E-04 -.206E-03 -.771E-05
-.413E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.902E+00 0.463E+01 -.560E-04 -.826E-04 0.405E-04
-.296E+02 -.120E+03 0.239E+02 0.346E+02 0.126E+03 -.243E+02 -.501E+01 -.621E+01 0.301E+00 0.364E-04 0.565E-03 0.127E-03
0.370E+02 -.832E+02 0.308E+02 -.422E+02 0.841E+02 -.352E+02 0.513E+01 -.925E+00 0.444E+01 -.303E-04 0.346E-03 -.347E-05
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.827E+00 -.469E+01 -.512E-04 -.886E-04 -.576E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 -.551E-04 -.212E-03 0.336E-04
0.340E+02 -.844E+02 -.332E+02 -.389E+02 0.854E+02 0.377E+02 0.495E+01 -.959E+00 -.450E+01 -.576E-04 0.313E-03 0.176E-05
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.855E+00 -.470E+01 -.537E-04 -.210E-03 -.104E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.849E+00 0.465E+01 -.627E-04 -.829E-04 0.412E-04
-.995E+00 -.600E+02 0.807E+01 0.127E+01 0.540E+02 -.874E+01 -.361E+00 0.638E+01 0.977E+00 0.492E-04 -.983E-03 -.408E-04
0.436E+02 -.570E+03 -.789E+02 -.490E+02 0.583E+03 0.804E+02 0.539E+01 -.125E+02 -.155E+01 0.625E-03 0.159E-03 -.206E-03
-.203E+03 -.811E+03 -.682E+02 0.248E+03 0.826E+03 0.601E+02 -.444E+02 -.156E+02 0.814E+01 -.346E-02 0.151E-02 -.190E-02
0.110E+03 -.827E+03 0.343E+03 -.125E+03 0.841E+03 -.384E+03 0.153E+02 -.141E+02 0.407E+02 0.215E-02 0.140E-02 0.361E-02
0.462E+02 -.801E+03 -.327E+03 -.594E+02 0.817E+03 0.370E+03 0.134E+02 -.163E+02 -.427E+02 -.118E-02 0.129E-02 -.517E-02
0.182E+03 -.752E+03 -.225E+02 -.207E+03 0.761E+03 0.315E+02 0.254E+02 -.921E+01 -.920E+01 0.358E-02 0.268E-02 0.141E-02
0.192E+02 -.834E+03 -.354E+02 -.218E+02 0.879E+03 0.422E+02 0.262E+01 -.450E+02 -.694E+01 0.161E-03 -.432E-02 -.435E-03
-.229E+03 -.752E+03 0.247E+03 0.256E+03 0.760E+03 -.257E+03 -.281E+02 -.872E+01 0.948E+01 -.271E-02 0.226E-02 0.661E-02
-----------------------------------------------------------------------------------------------
-.851E+02 0.639E+02 0.411E+02 0.142E-12 0.000E+00 0.114E-12 0.852E+02 -.639E+02 -.410E+02 -.145E-02 0.337E-01 0.290E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50859 7.79632 0.67813 0.000931 -0.001082 -0.002921
6.51314 9.75787 4.81648 -0.004241 -0.001202 -0.013812
0.76066 7.78918 2.08621 0.000441 -0.002321 0.006606
0.76132 9.71454 3.44106 -0.005416 -0.004919 0.013031
6.58813 13.74500 4.75178 -0.072747 -0.134286 -0.002459
0.78871 13.61783 3.31032 0.062391 0.013227 0.037631
6.49214 11.62660 0.72071 0.033104 -0.031806 -0.013049
6.48049 5.82238 4.79251 0.001462 0.003223 -0.006306
0.76092 11.61635 2.08296 0.005172 -0.001282 0.023233
0.73116 5.80293 3.39947 0.003158 0.005547 0.005572
2.65631 16.75200 5.61588 0.342380 -0.494929 0.089278
6.51265 7.80415 6.12314 0.001878 -0.006959 -0.004237
6.50862 9.73959 10.17730 0.012893 -0.011234 -0.007596
0.76288 7.83483 7.52688 0.000161 -0.010688 0.003579
0.76961 9.82242 8.81049 -0.007571 -0.001968 0.021999
6.52395 13.60879 10.29968 0.068322 -0.018282 0.038465
0.78678 13.74351 8.90865 -0.021716 -0.521404 0.085042
6.52147 11.76100 6.07184 0.000097 -0.001721 -0.012682
6.48048 5.80337 10.21497 0.002765 0.006205 -0.006500
0.77184 11.79840 7.48109 0.004832 0.142111 0.086800
0.73440 5.83275 8.83135 -0.000453 0.002692 0.003602
2.67716 7.79681 0.67963 0.001684 -0.002355 -0.004742
2.68161 9.74428 4.80561 0.003283 0.051231 -0.003905
4.59329 7.80211 2.08578 0.003321 -0.004579 0.009382
4.60153 9.72748 3.44542 0.002478 -0.033826 0.023095
2.69140 13.70003 4.71168 0.142461 0.285476 0.140283
4.65248 13.70489 3.37691 -0.046371 -0.019750 -0.015646
2.70975 11.62313 0.74324 -0.016181 -0.010474 -0.015945
2.64628 5.81375 4.79079 0.001269 0.010176 -0.006036
4.61259 11.67406 2.15673 0.020687 -0.063811 -0.066577
4.56410 5.81425 3.40212 0.000432 0.010155 0.000157
2.67351 7.79540 6.12084 0.004969 0.009618 -0.007338
2.69050 9.74312 10.18425 -0.013809 0.001623 -0.002101
4.59236 7.81527 7.51533 0.000275 0.001779 0.010969
4.59875 9.79328 8.80097 0.003765 -0.004471 0.008217
2.70627 13.60208 10.32394 -0.055674 -0.030020 0.028494
4.60327 13.69480 8.89724 -0.024594 0.035475 -0.078050
2.69298 11.73647 6.08188 -0.022633 0.172613 -0.045718
2.65006 5.80372 10.21658 0.001500 0.006024 -0.005377
4.60840 11.77358 7.48904 -0.001817 -0.030660 0.018074
4.56455 5.82236 8.82865 0.002460 0.004685 0.004781
4.57974 16.74765 8.07202 -0.340327 0.171265 -0.074940
2.65339 15.04882 5.63684 0.164905 0.250323 -0.182520
0.86511 14.92852 2.26757 0.014506 0.021274 -0.021536
2.56414 4.50910 5.85690 0.004604 0.002218 0.007829
0.64610 4.49247 2.34033 0.003617 -0.003215 -0.005869
2.78371 14.92613 0.50400 0.051617 0.004170 0.002212
0.86282 15.27155 8.44648 0.016811 0.637303 -0.277234
2.56389 4.49909 0.44494 0.002509 -0.005095 0.006475
0.64936 4.55160 7.73768 0.003333 -0.004283 -0.007901
6.65154 14.98803 5.81825 0.013172 -0.051874 0.062609
4.71703 14.97349 2.28302 0.037568 0.007288 0.009019
6.39388 4.52054 5.86158 0.004766 -0.008389 0.006888
4.48118 4.50601 2.33997 0.003777 -0.002800 -0.005067
6.60405 14.94231 0.47210 -0.015064 -0.006236 0.010158
4.56225 15.09438 8.05154 0.125014 0.150009 0.108652
6.39575 4.49882 0.44342 0.003128 -0.003377 0.004597
4.47903 4.53526 7.74205 0.003969 -0.007162 -0.006731
0.10051 15.04683 1.62179 -0.037867 0.007239 -0.031209
7.15379 4.43838 6.51434 -0.000542 -0.001770 -0.001403
1.40486 4.40329 1.68872 -0.000860 -0.002856 0.000369
2.01707 15.04304 1.15580 -0.003124 0.004069 0.003088
0.71205 15.85810 7.66048 0.190652 -0.147930 0.040117
7.15433 4.40779 1.09525 -0.000701 -0.003609 -0.001761
1.41208 4.45563 7.08984 -0.002080 -0.002487 0.001293
7.28455 15.73759 5.75609 0.026181 0.163708 -0.076697
3.94679 15.07222 1.63606 -0.032329 0.002074 0.032913
3.32287 4.42460 6.51029 0.000878 -0.000475 -0.002451
5.23951 4.41476 1.68798 -0.000872 -0.000986 0.001386
5.85034 15.04763 1.13949 -0.036268 0.042109 0.023785
3.32273 4.41092 1.09663 -0.000573 -0.002373 0.000588
5.24034 4.44690 7.09144 -0.000887 -0.004831 0.001145
3.38907 19.01125 7.02658 -0.085627 0.414709 0.297801
3.41085 17.41193 7.02887 -0.058718 0.086120 -0.012356
6.08741 17.21615 7.80728 -0.352221 -0.091895 0.042516
2.09650 17.21930 4.17395 0.024697 0.128660 0.174218
4.16415 17.23420 9.53751 0.227170 -0.160037 0.090747
1.03836 16.83550 6.30208 0.419322 -0.054178 -0.202827
3.33501 19.98892 7.16968 0.037654 -0.189300 -0.140871
4.33883 17.11713 5.09836 -0.847140 -0.655214 -0.214325
-----------------------------------------------------------------------------------
total drift: 0.045987 0.006844 0.073142
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5897851675 eV
energy without entropy= -445.5166066843 energy(sigma->0) = -445.56539234
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.705 0.923 0.171 1.799
6 0.712 0.926 0.154 1.791
7 0.727 0.940 0.059 1.726
8 0.707 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.592 0.867 0.432 1.892
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.717 0.913 0.153 1.783
17 0.707 0.914 0.192 1.813
18 0.727 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.692
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.704 0.915 0.174 1.794
27 0.713 0.912 0.152 1.777
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.933 0.058 1.719
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.914 0.154 1.784
37 0.707 0.909 0.172 1.787
38 0.726 0.917 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.626 0.944 0.477 2.047
43 1.239 2.950 0.005 4.194
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.237 2.970 0.008 4.214
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.948 0.010 4.201
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.966 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.142
63 0.136 0.006 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.129 0.007 0.000 0.137
74 1.017 2.055 0.007 3.078
75 1.475 3.745 0.006 5.225
76 1.474 3.748 0.005 5.228
77 1.475 3.746 0.006 5.227
78 1.471 3.738 0.003 5.211
79 1.471 3.739 0.006 5.217
80 1.483 3.682 0.003 5.168
--------------------------------------------------
tot 61.80 110.28 5.00 177.08
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 830.163
User time (sec): 827.819
System time (sec): 2.344
Elapsed time (sec): 830.354
Maximum memory used (kb): 1590432.
Average memory used (kb): N/A
Minor page faults: 177849
Major page faults: 0
Voluntary context switches: 9882