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 2024.09.16 20:06:12
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 = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
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 0.99 0.32 0.75
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.021 0.462 0.073- 3 2.31 12 2.36 22 2.38 18 2.40
2 0.015 0.544 0.433- 43 1.70 23 2.34 4 2.34 11 2.38
3 0.275 0.464 0.189- 1 2.31 10 2.34 4 2.36 20 2.37
4 0.265 0.542 0.309- 44 1.74 2 2.34 21 2.35 3 2.36
5 0.007 0.239 0.431- 49 1.72 25 2.29 6 2.29 16 2.33
6 0.257 0.239 0.316- 50 1.73 24 2.29 5 2.29 8 2.33
7 0.007 0.312 0.062- 8 2.34 27 2.34 18 2.37
8 0.257 0.312 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.007 0.388 0.435- 10 2.34 29 2.34 16 2.37 11 2.38
10 0.257 0.388 0.312- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.014 0.467 0.557- 32 2.34 13 2.38 9 2.38 2 2.38
12 0.020 0.542 0.959- 45 1.70 14 2.31 1 2.36 33 2.38
13 0.259 0.470 0.691- 30 2.38 11 2.38 19 2.45 14 2.46
14 0.242 0.551 0.816- 41 1.79 12 2.31 31 2.34 13 2.46
15 0.257 0.239 0.816- 51 1.64 34 2.29 17 2.33
16 0.007 0.312 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.257 0.312 0.686- 15 2.33 16 2.34 19 2.37
18 0.007 0.388 0.935- 19 2.34 38 2.34 7 2.37 1 2.40
19 0.257 0.388 0.812- 18 2.34 37 2.34 17 2.37 13 2.45
20 0.516 0.469 0.052- 48 1.99 3 2.37 37 2.39 22 2.40 31 2.48
21 0.517 0.544 0.432- 42 1.75 4 2.35 23 2.36 30 2.40
22 0.758 0.464 0.191- 29 2.32 23 2.33 1 2.38 20 2.40
23 0.768 0.541 0.307- 46 1.71 22 2.33 2 2.34 21 2.36
24 0.507 0.239 0.431- 6 2.29 25 2.29
25 0.757 0.239 0.316- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.507 0.312 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.757 0.312 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.507 0.388 0.435- 10 2.34 29 2.34 30 2.40
29 0.757 0.388 0.312- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.508 0.467 0.561- 32 2.34 13 2.38 28 2.40 21 2.40
31 0.491 0.554 0.941- 47 1.70 14 2.34 33 2.38 20 2.48
32 0.763 0.466 0.680- 11 2.34 30 2.34 33 2.42 38 2.43
33 0.759 0.532 0.842- 48 1.74 31 2.38 12 2.38 32 2.42
34 0.507 0.239 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.757 0.239 0.816- 54 1.67 34 2.29 36 2.33
36 0.757 0.312 0.686- 35 2.33 16 2.34 38 2.37
37 0.507 0.388 0.935- 19 2.34 38 2.34 26 2.37 20 2.39
38 0.757 0.388 0.812- 18 2.34 37 2.34 36 2.37 32 2.43
39 0.103 0.668 0.791- 41 1.63 55 2.04 57 2.04 59 2.08
40 0.515 0.667 0.476- 42 1.58 75 1.77 58 2.04 56 2.06
41 0.182 0.612 0.743- 39 1.63 14 1.79
42 0.509 0.606 0.502- 40 1.58 21 1.75
43 0.017 0.602 0.515- 60 0.95 2 1.70
44 0.271 0.600 0.225- 61 1.00 4 1.74
45 0.035 0.594 0.055- 62 1.02 12 1.70
46 0.772 0.594 0.207- 63 1.00 23 1.71
47 0.512 0.606 0.039- 64 1.00 31 1.70
48 0.713 0.477 0.934- 65 1.01 33 1.74 20 1.99
49 0.991 0.185 0.528- 68 0.97 5 1.72
50 0.246 0.185 0.218- 69 0.98 6 1.73
51 0.187 0.179 0.788- 70 0.99 15 1.64
52 0.789 0.185 0.227- 71 0.99 25 1.70
53 0.516 0.187 0.029- 72 0.99 34 1.70
54 0.822 0.182 0.752- 73 1.00 35 1.67
55 0.260 0.703 0.920- 39 2.04
56 0.693 0.697 0.352- 40 2.06
57 0.853 0.666 0.855- 39 2.04
58 0.528 0.710 0.634- 40 2.04
59 0.083 0.720 0.645- 39 2.08
60 0.071 0.598 0.593- 43 0.95
61 0.178 0.599 0.159- 44 1.00
62 0.930 0.597 0.112- 45 1.02
63 0.673 0.598 0.148- 46 1.00
64 0.420 0.607 0.104- 47 1.00
65 0.814 0.452 0.944- 48 1.01
66 0.183 0.675 0.459- 75 1.11
67 0.290 0.659 0.309- 75 1.21
68 0.002 0.151 0.489- 49 0.97
69 0.127 0.177 0.191- 50 0.98
70 0.061 0.175 0.772- 51 0.99
71 0.705 0.180 0.159- 52 0.99
72 0.415 0.183 0.086- 53 0.99
73 0.859 0.184 0.663- 54 1.00
74 0.298 0.712 0.373- 75 0.90
75 0.308 0.680 0.409- 74 0.90 66 1.11 67 1.21 40 1.77
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.021322880 0.462492250 0.073312820
0.015342490 0.544260020 0.433294940
0.274705820 0.464089090 0.188530640
0.265139480 0.541749010 0.308942570
0.007257650 0.239069350 0.431134110
0.257257650 0.239069350 0.316148710
0.007257650 0.311986710 0.061751250
0.257257650 0.311986710 0.185531570
0.007257650 0.388490840 0.435363700
0.257257650 0.388490840 0.311919120
0.013897100 0.466582580 0.556984300
0.020470320 0.541722720 0.958537230
0.259084590 0.470009450 0.690950050
0.242334810 0.550817990 0.816056110
0.257257650 0.239069350 0.816148710
0.007257650 0.311986710 0.561751250
0.257257650 0.311986710 0.685531570
0.007257650 0.388490840 0.935363700
0.257257650 0.388490840 0.811919120
0.515755090 0.468615430 0.051748080
0.516931290 0.543822220 0.432370570
0.758246750 0.463824670 0.190754910
0.767868820 0.541216910 0.306730380
0.507257650 0.239069350 0.431134110
0.757257650 0.239069350 0.316148710
0.507257650 0.311986710 0.061751250
0.757257650 0.311986710 0.185531570
0.507257650 0.388490840 0.435363700
0.757257650 0.388490840 0.311919120
0.507975730 0.466531270 0.560585900
0.491387590 0.554199120 0.940969510
0.763241280 0.466073710 0.679526620
0.758819880 0.531894960 0.841943800
0.507257650 0.239069350 0.931134110
0.757257650 0.239069350 0.816148710
0.757257650 0.311986710 0.685531570
0.507257650 0.388490840 0.935363700
0.757257650 0.388490840 0.811919120
0.103447070 0.667752990 0.791211190
0.514646400 0.667140780 0.475579260
0.182105610 0.611518060 0.742997510
0.508865660 0.605963060 0.501943820
0.016856550 0.601554740 0.515132200
0.270631250 0.600024520 0.224542600
0.034769430 0.594422240 0.055052500
0.772415710 0.593774150 0.207259030
0.512158500 0.606073400 0.039111160
0.713472710 0.477301890 0.933734160
0.990710020 0.185413410 0.528370140
0.246236910 0.185312100 0.218081830
0.187373190 0.179037590 0.788253730
0.789154870 0.184516860 0.226863220
0.516001250 0.186713610 0.029276350
0.822282450 0.182316690 0.751576810
0.259812380 0.702566050 0.919836570
0.693233180 0.697302460 0.352445400
0.852579160 0.666000990 0.855205760
0.527789100 0.710030650 0.634294900
0.082815910 0.720389410 0.644981840
0.071315360 0.597760940 0.593427010
0.178497150 0.599070170 0.158817060
0.929566400 0.596503010 0.112044390
0.673051910 0.597525590 0.147983520
0.420184990 0.606648340 0.104150110
0.813747890 0.451944100 0.943700850
0.182502990 0.675465120 0.459017520
0.289617210 0.658983640 0.309182660
0.001616320 0.151123810 0.488502460
0.127356840 0.177129680 0.191101530
0.061062630 0.174620150 0.772230890
0.704595340 0.180243040 0.158672510
0.414639460 0.183091600 0.085635540
0.859475110 0.184452150 0.663227050
0.297972180 0.712042290 0.373477490
0.307587330 0.679814940 0.408579570
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 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
0.043498497 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
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 187
number of dos NEDOS = 301 number of ions NIONS = 75
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 = 40 14 5 15 1
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 = 2 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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
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
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 37
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 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.02132288 0.46249225 0.07331282
0.01534249 0.54426002 0.43329494
0.27470582 0.46408909 0.18853064
0.26513948 0.54174901 0.30894257
0.00725765 0.23906935 0.43113411
0.25725765 0.23906935 0.31614871
0.00725765 0.31198671 0.06175125
0.25725765 0.31198671 0.18553157
0.00725765 0.38849084 0.43536370
0.25725765 0.38849084 0.31191912
0.01389710 0.46658258 0.55698430
0.02047032 0.54172272 0.95853723
0.25908459 0.47000945 0.69095005
0.24233481 0.55081799 0.81605611
0.25725765 0.23906935 0.81614871
0.00725765 0.31198671 0.56175125
0.25725765 0.31198671 0.68553157
0.00725765 0.38849084 0.93536370
0.25725765 0.38849084 0.81191912
0.51575509 0.46861543 0.05174808
0.51693129 0.54382222 0.43237057
0.75824675 0.46382467 0.19075491
0.76786882 0.54121691 0.30673038
0.50725765 0.23906935 0.43113411
0.75725765 0.23906935 0.31614871
0.50725765 0.31198671 0.06175125
0.75725765 0.31198671 0.18553157
0.50725765 0.38849084 0.43536370
0.75725765 0.38849084 0.31191912
0.50797573 0.46653127 0.56058590
0.49138759 0.55419912 0.94096951
0.76324128 0.46607371 0.67952662
0.75881988 0.53189496 0.84194380
0.50725765 0.23906935 0.93113411
0.75725765 0.23906935 0.81614871
0.75725765 0.31198671 0.68553157
0.50725765 0.38849084 0.93536370
0.75725765 0.38849084 0.81191912
0.10344707 0.66775299 0.79121119
0.51464640 0.66714078 0.47557926
0.18210561 0.61151806 0.74299751
0.50886566 0.60596306 0.50194382
0.01685655 0.60155474 0.51513220
0.27063125 0.60002452 0.22454260
0.03476943 0.59442224 0.05505250
0.77241571 0.59377415 0.20725903
0.51215850 0.60607340 0.03911116
0.71347271 0.47730189 0.93373416
0.99071002 0.18541341 0.52837014
0.24623691 0.18531210 0.21808183
0.18737319 0.17903759 0.78825373
0.78915487 0.18451686 0.22686322
0.51600125 0.18671361 0.02927635
0.82228245 0.18231669 0.75157681
0.25981238 0.70256605 0.91983657
0.69323318 0.69730246 0.35244540
0.85257916 0.66600099 0.85520576
0.52778910 0.71003065 0.63429490
0.08281591 0.72038941 0.64498184
0.07131536 0.59776094 0.59342701
0.17849715 0.59907017 0.15881706
0.92956640 0.59650301 0.11204439
0.67305191 0.59752559 0.14798352
0.42018499 0.60664834 0.10415011
0.81374789 0.45194410 0.94370085
0.18250299 0.67546512 0.45901752
0.28961721 0.65898364 0.30918266
0.00161632 0.15112381 0.48850246
0.12735684 0.17712968 0.19110153
0.06106263 0.17462015 0.77223089
0.70459534 0.18024304 0.15867251
0.41463946 0.18309160 0.08563554
0.85947511 0.18445215 0.66322705
0.29797218 0.71204229 0.37347749
0.30758733 0.67981494 0.40857957
position of ions in cartesian coordinates (Angst):
0.16339936 11.71317122 0.79451009
0.11757104 13.78403812 4.69572992
2.10509817 11.75361311 2.04315556
2.03179035 13.72044378 3.34809096
0.05561610 6.05471817 4.67231244
1.97139110 6.05471817 3.42618577
0.05561610 7.90143781 0.66921435
1.97139110 7.90143781 2.01065386
0.05561610 9.83899671 4.71814961
1.97139110 9.83899671 3.38034860
0.10649487 11.81676374 6.03618368
0.15686611 13.71977795 10.38791718
1.98539112 11.90355333 7.48800534
1.85703588 13.95012658 8.84381224
1.97139110 6.05471817 8.84481577
0.05561610 7.90143781 6.08784435
1.97139110 7.90143781 7.42928386
0.05561610 9.83899671 10.13677961
1.97139110 9.83899671 8.79897860
3.95228283 11.86824810 0.56080740
3.96129617 13.77295031 4.68571228
5.81052067 11.74691636 2.06726056
5.88425555 13.70696771 3.32411688
3.88716610 6.05471817 4.67231244
5.80294110 6.05471817 3.42618577
3.88716610 7.90143781 0.66921435
5.80294110 7.90143781 2.01065386
3.88716610 9.83899671 4.71814961
5.80294110 9.83899671 3.38034860
3.89266882 11.81546425 6.07521515
3.76555224 14.03575775 10.19753123
5.84879425 11.80387599 7.36420666
5.81491262 13.47087814 9.12436387
3.88716610 6.05471817 10.09094244
5.80294110 6.05471817 8.84481577
5.80294110 7.90143781 7.42928386
3.88716610 9.83899671 10.13677961
5.80294110 9.83899671 8.79897860
0.79272524 16.91164578 8.57456138
3.94378683 16.89614082 5.15397609
1.39549350 15.48742869 8.05205720
3.89948844 15.34674165 5.43969568
0.12917343 15.23509566 5.58262159
2.07387433 15.19634100 2.43342654
0.26644162 15.05445653 0.59661826
5.91909883 15.03804288 2.24612000
3.92472180 15.34953614 0.42385781
5.46741272 12.08824313 10.11911986
7.59190995 4.69581710 5.72608458
1.88693807 4.69325131 2.36340949
1.43585949 4.53434181 8.54251062
6.04737268 4.67311090 2.45857570
3.95416918 4.72874623 0.31727542
6.30123264 4.61738895 8.14503330
1.99096825 17.79332830 9.96850807
5.31231518 17.66002156 3.81954244
6.53339936 16.86727427 9.26808717
4.04450065 17.98237825 6.87401875
0.63462660 18.24472628 6.98983590
0.54649674 15.13901312 6.43112280
1.36784151 15.17217094 1.72114177
7.12336028 15.10715453 1.21425419
5.15766409 15.13305260 1.60373588
3.21991960 15.36409719 1.12870182
6.23583146 11.44602667 10.22713147
1.39853866 17.10696472 4.97449221
2.21936564 16.68955146 3.35069287
0.01238602 3.82739184 5.29402817
0.97594820 4.48602170 2.07101697
0.46792904 4.42246484 8.36886693
5.39938455 4.56487128 1.71957525
3.17742365 4.63701448 0.92805461
6.58624372 4.67147204 7.18756398
2.28339061 18.03332544 4.04747266
2.35707247 17.21712913 4.42788303
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
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 1295842. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8409. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 460. kBytes
wavefun : 929578. 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 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4204 (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 : 3096
total energy-change (2. order) : 0.1833747E+04 (-0.1019867E+05)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -34901.02167365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.87545565
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02591292
eigenvalues EBANDS = -340.74859443
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1833.74677365 eV
energy without entropy = 1833.77268656 energy(sigma->0) = 1833.75541129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.1945900E+04 (-0.1872619E+04)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -34901.02167365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.87545565
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00348963
eigenvalues EBANDS = -2286.67761076
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.15284013 eV
energy without entropy = -112.15632976 energy(sigma->0) = -112.15400334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.2960022E+03 (-0.2925539E+03)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -34901.02167365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.87545565
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00127430
eigenvalues EBANDS = -2582.67757054
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.15501524 eV
energy without entropy = -408.15628954 energy(sigma->0) = -408.15544001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.1344651E+02 (-0.1338987E+02)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -34901.02167365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.87545565
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00277149
eigenvalues EBANDS = -2596.12558251
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.60153002 eV
energy without entropy = -421.60430152 energy(sigma->0) = -421.60245385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.4821831E+00 (-0.4818881E+00)
number of electron 299.0000110 magnetization 0.4134848
augmentation part -2.4121118 magnetization 0.3044847
Broyden mixing:
rms(total) = 0.40185E+01 rms(broyden)= 0.40161E+01
rms(prec ) = 0.41646E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -34901.02167365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.87545565
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00287520
eigenvalues EBANDS = -2596.60786930
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.08371310 eV
energy without entropy = -422.08658830 energy(sigma->0) = -422.08467150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) : 0.2593031E+02 (-0.1073438E+02)
number of electron 299.0000098 magnetization 0.3840922
augmentation part -3.9551279 magnetization 0.2576429
Broyden mixing:
rms(total) = 0.23770E+01 rms(broyden)= 0.23763E+01
rms(prec ) = 0.24066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
1.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35248.02389866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.95667692
PAW double counting = 16552.44158149 -15882.39303276
entropy T*S EENTRO = 0.00384132
eigenvalues EBANDS = -2239.14876093
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.15340428 eV
energy without entropy = -396.15724559 energy(sigma->0) = -396.15468471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.2574902E+00 (-0.1484370E+01)
number of electron 299.0000098 magnetization 0.3514460
augmentation part -4.4875326 magnetization 0.2328879
Broyden mixing:
rms(total) = 0.10851E+01 rms(broyden)= 0.10849E+01
rms(prec ) = 0.11115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
1.2024 1.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35329.35693426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.17831895
PAW double counting = 23874.32948789 -23205.29983074
entropy T*S EENTRO = 0.01449171
eigenvalues EBANDS = -2161.77163601
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.89591411 eV
energy without entropy = -395.91040583 energy(sigma->0) = -395.90074469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) : 0.6681058E+00 (-0.2353522E+00)
number of electron 299.0000100 magnetization 0.3067433
augmentation part -4.2996271 magnetization 0.1930552
Broyden mixing:
rms(total) = 0.50198E+00 rms(broyden)= 0.50193E+00
rms(prec ) = 0.51611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.3485 1.0390 1.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35360.35889887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.97859377
PAW double counting = 26985.58047545 -26316.77805093
entropy T*S EENTRO = 0.01704336
eigenvalues EBANDS = -2131.67715940
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.22780827 eV
energy without entropy = -395.24485163 energy(sigma->0) = -395.23348939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1524199E+00 (-0.8947100E-01)
number of electron 299.0000099 magnetization 0.2867474
augmentation part -4.2022524 magnetization 0.1865515
Broyden mixing:
rms(total) = 0.13801E+00 rms(broyden)= 0.13798E+00
rms(prec ) = 0.15042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
2.5285 1.0676 1.0676 0.7486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35429.35596859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.72494109
PAW double counting = 29490.36741889 -28822.16487763
entropy T*S EENTRO = 0.02216585
eigenvalues EBANDS = -2065.67925629
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.07538833 eV
energy without entropy = -395.09755418 energy(sigma->0) = -395.08277695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) : 0.4843524E-02 (-0.4438005E-01)
number of electron 299.0000098 magnetization 0.2727094
augmentation part -4.2334365 magnetization 0.1762270
Broyden mixing:
rms(total) = 0.12032E+00 rms(broyden)= 0.12029E+00
rms(prec ) = 0.12812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
2.5769 1.1113 1.1113 0.9125 0.5232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35443.39144802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.38062772
PAW double counting = 29761.23660719 -29093.07381470
entropy T*S EENTRO = 0.02005105
eigenvalues EBANDS = -2052.25275640
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.07054481 eV
energy without entropy = -395.09059585 energy(sigma->0) = -395.07722849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) : 0.6138680E-02 (-0.9772342E-02)
number of electron 299.0000099 magnetization 0.2551551
augmentation part -4.2571397 magnetization 0.1617567
Broyden mixing:
rms(total) = 0.92514E-01 rms(broyden)= 0.92501E-01
rms(prec ) = 0.97324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
2.5784 1.1300 1.1300 0.8399 0.8399 0.7624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35451.15250798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.52282814
PAW double counting = 29799.93712006 -29131.74003595
entropy T*S EENTRO = 0.02075471
eigenvalues EBANDS = -2044.66275345
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.06440613 eV
energy without entropy = -395.08516083 energy(sigma->0) = -395.07132436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.6474090E-02 (-0.1601952E-02)
number of electron 299.0000099 magnetization 0.2239453
augmentation part -4.2481062 magnetization 0.1356380
Broyden mixing:
rms(total) = 0.53927E-01 rms(broyden)= 0.53924E-01
rms(prec ) = 0.59236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
2.7207 2.0861 1.0143 1.0143 1.0117 0.8685 0.5691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35455.74198431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.51057663
PAW double counting = 29688.85762350 -29020.60140695
entropy T*S EENTRO = 0.02061714
eigenvalues EBANDS = -2040.11354639
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05793204 eV
energy without entropy = -395.07854917 energy(sigma->0) = -395.06480442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) : 0.4785770E-02 (-0.1977310E-02)
number of electron 299.0000099 magnetization 0.2070624
augmentation part -4.2373123 magnetization 0.1264511
Broyden mixing:
rms(total) = 0.20890E-01 rms(broyden)= 0.20878E-01
rms(prec ) = 0.25296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
2.7669 2.4083 0.9289 0.9289 0.9603 0.9603 0.7379 0.5947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35465.78431015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.58850056
PAW double counting = 29589.27123608 -28920.95923551
entropy T*S EENTRO = 0.02101764
eigenvalues EBANDS = -2030.20054324
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05314627 eV
energy without entropy = -395.07416391 energy(sigma->0) = -395.06015215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.6531964E-03 (-0.6273554E-03)
number of electron 299.0000099 magnetization 0.1937487
augmentation part -4.2314724 magnetization 0.1173962
Broyden mixing:
rms(total) = 0.19626E-01 rms(broyden)= 0.19623E-01
rms(prec ) = 0.22459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
2.7415 2.6412 0.9029 0.9029 1.0674 1.0674 0.9046 0.6399 0.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35470.07488116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.61280453
PAW double counting = 29554.88691714 -28886.55964244
entropy T*S EENTRO = 0.02097015
eigenvalues EBANDS = -2025.94884964
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05249307 eV
energy without entropy = -395.07346322 energy(sigma->0) = -395.05948312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.2746101E-03 (-0.5254568E-03)
number of electron 299.0000099 magnetization 0.1791889
augmentation part -4.2334869 magnetization 0.1055961
Broyden mixing:
rms(total) = 0.12760E-01 rms(broyden)= 0.12753E-01
rms(prec ) = 0.15187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
2.7569 2.5263 1.1472 1.1472 0.9039 0.9039 0.8361 0.8361 0.6574 0.6001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35473.08898895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.64444157
PAW double counting = 29566.05968425 -28897.73488518
entropy T*S EENTRO = 0.02101782
eigenvalues EBANDS = -2022.96422555
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05276768 eV
energy without entropy = -395.07378550 energy(sigma->0) = -395.05977362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) :-0.5632534E-03 (-0.1136690E-03)
number of electron 299.0000099 magnetization 0.1575477
augmentation part -4.2362138 magnetization 0.0874146
Broyden mixing:
rms(total) = 0.82154E-02 rms(broyden)= 0.82135E-02
rms(prec ) = 0.10680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
2.7534 2.7534 1.9153 0.8864 0.8864 0.9657 0.9657 0.9847 0.9847 0.6268
0.5406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35475.83610305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.68655099
PAW double counting = 29598.51717109 -28930.20217173
entropy T*S EENTRO = 0.02096262
eigenvalues EBANDS = -2020.24992920
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05333093 eV
energy without entropy = -395.07429355 energy(sigma->0) = -395.06031847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.8265399E-03 (-0.9009208E-04)
number of electron 299.0000099 magnetization 0.1360711
augmentation part -4.2376483 magnetization 0.0707586
Broyden mixing:
rms(total) = 0.50089E-02 rms(broyden)= 0.50067E-02
rms(prec ) = 0.67210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
3.1667 2.6909 2.1565 1.3158 0.8579 0.8579 0.9340 0.9340 0.9543 0.9543
0.5457 0.6231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35479.52294923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.71288629
PAW double counting = 29608.79827734 -28940.48667840
entropy T*S EENTRO = 0.02103109
eigenvalues EBANDS = -2016.58691292
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05415747 eV
energy without entropy = -395.07518857 energy(sigma->0) = -395.06116784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.1000949E-02 (-0.8961222E-04)
number of electron 299.0000099 magnetization 0.1236252
augmentation part -4.2360637 magnetization 0.0635299
Broyden mixing:
rms(total) = 0.44078E-02 rms(broyden)= 0.44052E-02
rms(prec ) = 0.52701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
3.7250 2.6438 2.3003 1.1475 1.1475 0.9930 0.9930 0.8307 0.8307 1.0120
0.6842 0.6259 0.5357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35482.25066172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.72007530
PAW double counting = 29606.52908890 -28938.21469486
entropy T*S EENTRO = 0.02101769
eigenvalues EBANDS = -2013.87017209
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05515842 eV
energy without entropy = -395.07617611 energy(sigma->0) = -395.06216432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.6009136E-03 (-0.2376907E-04)
number of electron 299.0000099 magnetization 0.1153947
augmentation part -4.2357250 magnetization 0.0588076
Broyden mixing:
rms(total) = 0.36349E-02 rms(broyden)= 0.36343E-02
rms(prec ) = 0.42441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
4.2423 2.6458 2.1903 1.1589 1.1589 0.8826 0.8826 1.0726 1.0726 1.0025
0.7122 0.7122 0.5468 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35483.65210451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.73119699
PAW double counting = 29610.06585493 -28941.75250642
entropy T*S EENTRO = 0.02100863
eigenvalues EBANDS = -2012.47939731
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05575934 eV
energy without entropy = -395.07676797 energy(sigma->0) = -395.06276221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.3661955E-03 (-0.1561923E-04)
number of electron 299.0000099 magnetization 0.1009038
augmentation part -4.2362219 magnetization 0.0466757
Broyden mixing:
rms(total) = 0.28107E-02 rms(broyden)= 0.28099E-02
rms(prec ) = 0.33284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
4.6872 2.5865 2.1663 1.4858 1.4858 0.8704 0.8704 1.0578 0.9650 0.9650
0.9324 0.9324 0.5428 0.6501 0.6323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35484.47676750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.73710109
PAW double counting = 29611.37764683 -28943.06426952
entropy T*S EENTRO = 0.02101050
eigenvalues EBANDS = -2011.66103527
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05612553 eV
energy without entropy = -395.07713603 energy(sigma->0) = -395.06312903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.6871598E-03 (-0.9886268E-05)
number of electron 299.0000099 magnetization 0.0847211
augmentation part -4.2359469 magnetization 0.0351867
Broyden mixing:
rms(total) = 0.23757E-02 rms(broyden)= 0.23753E-02
rms(prec ) = 0.27109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
5.3765 2.7498 2.4064 1.7728 1.7728 0.8877 0.8877 0.9797 0.9797 0.9178
0.9178 0.8572 0.8572 0.5425 0.6199 0.6598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35485.42161155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.73763178
PAW double counting = 29611.29462207 -28942.98121319
entropy T*S EENTRO = 0.02102280
eigenvalues EBANDS = -2010.71745296
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05681269 eV
energy without entropy = -395.07783549 energy(sigma->0) = -395.06382029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.6246299E-03 (-0.7898965E-05)
number of electron 299.0000099 magnetization 0.0749651
augmentation part -4.2357483 magnetization 0.0310328
Broyden mixing:
rms(total) = 0.19279E-02 rms(broyden)= 0.19277E-02
rms(prec ) = 0.20945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
5.8176 2.9317 2.4386 1.9192 1.5245 0.8894 0.8894 0.9512 0.9512 1.0112
1.0112 1.0143 1.0143 0.7951 0.5426 0.6325 0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35486.26629833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.73698422
PAW double counting = 29609.35353142 -28941.04044629
entropy T*S EENTRO = 0.02102005
eigenvalues EBANDS = -2009.87241674
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05743732 eV
energy without entropy = -395.07845737 energy(sigma->0) = -395.06444400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.3583197E-03 (-0.7912315E-05)
number of electron 299.0000099 magnetization 0.0685165
augmentation part -4.2355896 magnetization 0.0286126
Broyden mixing:
rms(total) = 0.15147E-02 rms(broyden)= 0.15140E-02
rms(prec ) = 0.16074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
6.1215 2.8754 2.6412 1.9438 1.3120 1.3120 0.8772 0.8772 0.9472 0.9472
1.0178 0.9651 0.9651 0.7293 0.7293 0.5415 0.6474 0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35486.56380304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.73534294
PAW double counting = 29607.64585972 -28939.33240859
entropy T*S EENTRO = 0.02102638
eigenvalues EBANDS = -2009.57400140
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05779564 eV
energy without entropy = -395.07882202 energy(sigma->0) = -395.06480443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.1939904E-03 (-0.4366898E-05)
number of electron 299.0000099 magnetization 0.0583472
augmentation part -4.2354727 magnetization 0.0216749
Broyden mixing:
rms(total) = 0.16930E-02 rms(broyden)= 0.16927E-02
rms(prec ) = 0.17691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
6.6756 3.3806 2.4890 2.0370 1.5381 1.5381 0.9654 0.9654 0.8668 0.8668
1.0189 1.0189 1.0481 0.8603 0.8603 0.7357 0.5423 0.6176 0.6356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35486.74565890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.73556663
PAW double counting = 29607.99364496 -28939.67997640
entropy T*S EENTRO = 0.02102570
eigenvalues EBANDS = -2009.39277997
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05798963 eV
energy without entropy = -395.07901533 energy(sigma->0) = -395.06499820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.2660971E-03 (-0.6293029E-05)
number of electron 299.0000099 magnetization 0.0488223
augmentation part -4.2354252 magnetization 0.0174599
Broyden mixing:
rms(total) = 0.14182E-02 rms(broyden)= 0.14180E-02
rms(prec ) = 0.14663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
6.9761 3.6183 2.3871 2.2491 1.5878 1.5878 1.1046 1.1046 0.8694 0.8694
1.0263 1.0263 1.0509 0.8551 0.8551 0.8237 0.5421 0.6387 0.6387 0.5817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35486.91459840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.73391793
PAW double counting = 29608.25021805 -28939.93625249
entropy T*S EENTRO = 0.02102590
eigenvalues EBANDS = -2009.22275508
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05825573 eV
energy without entropy = -395.07928163 energy(sigma->0) = -395.06526436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.1943390E-03 (-0.1006290E-04)
number of electron 299.0000099 magnetization 0.0452697
augmentation part -4.2355642 magnetization 0.0197500
Broyden mixing:
rms(total) = 0.10269E-02 rms(broyden)= 0.10263E-02
rms(prec ) = 0.10469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
6.9633 3.6033 2.3904 2.2390 1.5968 1.5968 1.0928 1.0928 1.0261 1.0261
0.8694 0.8694 1.0404 0.8548 0.8548 0.8320 0.5422 0.6411 0.6411 0.5875
0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35487.04435767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.73557306
PAW double counting = 29609.76081253 -28941.44689695
entropy T*S EENTRO = 0.02102707
eigenvalues EBANDS = -2009.09479646
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05845007 eV
energy without entropy = -395.07947714 energy(sigma->0) = -395.06545909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.5459995E-04 (-0.2745103E-05)
number of electron 299.0000099 magnetization 0.0428628
augmentation part -4.2356455 magnetization 0.0200697
Broyden mixing:
rms(total) = 0.10127E-02 rms(broyden)= 0.10125E-02
rms(prec ) = 0.10300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
6.9573 3.5984 2.3917 2.2192 1.5992 1.5992 1.0800 1.0800 1.0290 1.0290
0.8696 0.8696 1.0382 0.8590 0.8590 0.8356 0.5422 0.6422 0.6422 0.5921
0.4594 0.4594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35487.06360986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.73596063
PAW double counting = 29610.00378915 -28941.68992382
entropy T*S EENTRO = 0.02102714
eigenvalues EBANDS = -2009.07593626
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05850467 eV
energy without entropy = -395.07953181 energy(sigma->0) = -395.06551371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.3349792E-04 (-0.1691685E-05)
number of electron 299.0000099 magnetization 0.0433867
augmentation part -4.2356872 magnetization 0.0226466
Broyden mixing:
rms(total) = 0.98841E-03 rms(broyden)= 0.98830E-03
rms(prec ) = 0.10052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6058
7.4055 3.8048 3.9460 2.4618 2.4618 1.5302 1.5302 1.1342 1.1342 1.1343
1.0296 1.0296 0.8639 0.8639 0.8456 0.8456 0.8065 0.8065 0.8320 0.5423
0.6868 0.6268 0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35487.06450317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.73588756
PAW double counting = 29609.78561817 -28941.47174825
entropy T*S EENTRO = 0.02102661
eigenvalues EBANDS = -2009.07500743
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05853816 eV
energy without entropy = -395.07956478 energy(sigma->0) = -395.06554703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6562927E-05 (-0.1964933E-06)
number of electron 299.0000099 magnetization 0.0433867
augmentation part -4.2356872 magnetization 0.0226466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23426.80456446
-Hartree energ DENC = -35487.06504270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.73591714
PAW double counting = 29609.85785381 -28941.54399276
entropy T*S EENTRO = 0.02102703
eigenvalues EBANDS = -2009.07448247
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05853160 eV
energy without entropy = -395.07955863 energy(sigma->0) = -395.06554061
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -88.2489 2 -88.9478 3 -88.1125 4 -88.9859 5 -88.4685
6 -88.4019 7 -87.9692 8 -88.0567 9 -88.3421 10 -88.1592
11 -88.4905 12 -88.8862 13 -88.7416 14 -89.3759 15 -88.8621
16 -88.1534 17 -88.2057 18 -88.2724 19 -88.4317 20 -88.6044
21 -89.2339 22 -88.1975 23 -88.9345 24 -87.9522 25 -88.2049
26 -88.0957 27 -88.0059 28 -88.1947 29 -88.1474 30 -88.5052
31 -89.1809 32 -88.4964 33 -88.9290 34 -88.5237 35 -88.8423
36 -88.1287 37 -88.1918 38 -88.3553 39 -91.7813 40 -91.9200
41 -76.9611 42 -76.9105 43 -76.0822 44 -76.7026 45 -76.1324
46 -76.1545 47 -76.2939 48 -76.5913 49 -75.9023 50 -75.4436
51 -75.5740 52 -74.9720 53 -75.1544 54 -75.7558 55 -96.8430
56 -97.2735 57 -96.7617 58 -97.0996 59 -96.9560 60 -40.4368
61 -39.7960 62 -39.2639 63 -39.5938 64 -39.9061 65 -40.1725
66 -40.7812 67 -40.1001 68 -40.0852 69 -39.4340 70 -39.1937
71 -38.6755 72 -38.7756 73 -39.1760 74 -43.8022 75 -72.0542
E-fermi : 1.1172 XC(G=0): -5.5420 alpha+bet : -5.7456
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.1462 1.00000
3 -21.1025 1.00000
4 -20.9320 1.00000
5 -20.6129 1.00000
6 -20.4747 1.00000
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14 -19.3360 1.00000
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21 -10.9840 1.00000
22 -10.6950 1.00000
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31 -9.3917 1.00000
32 -9.2244 1.00000
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102 -3.5156 1.00000
103 -3.5006 1.00000
104 -3.4249 1.00000
105 -3.3862 1.00000
106 -3.3310 1.00000
107 -3.2785 1.00000
108 -3.1936 1.00000
109 -3.1289 1.00000
110 -3.0660 1.00000
111 -2.9295 1.00000
112 -2.8101 1.00000
113 -2.7884 1.00000
114 -2.6322 1.00000
115 -2.5281 1.00000
116 -2.4253 1.00000
117 -2.3842 1.00000
118 -2.3510 1.00000
119 -2.3076 1.00000
120 -2.2216 1.00000
121 -2.0418 1.00000
122 -1.9759 1.00000
123 -1.9065 1.00000
124 -1.8184 1.00000
125 -1.6109 1.00000
126 -1.5400 1.00000
127 -1.4561 1.00000
128 -1.4194 1.00000
129 -1.3208 1.00000
130 -1.1499 1.00000
131 -1.1158 1.00000
132 -1.0858 1.00000
133 -0.9479 1.00000
134 -0.8816 1.00000
135 -0.7977 1.00000
136 -0.7582 1.00000
137 -0.6716 1.00000
138 -0.6678 1.00000
139 -0.6029 1.00000
140 -0.5000 1.00000
141 -0.4014 1.00000
142 -0.3075 1.00000
143 -0.2496 1.00000
144 -0.1052 1.00000
145 0.0953 1.00000
146 0.2375 1.00000
147 0.5157 1.00009
148 0.7748 1.01803
149 1.0118 0.88451
150 1.3284 -0.03002
151 1.5796 -0.00257
152 1.6054 -0.00150
153 1.7455 -0.00004
154 1.8461 -0.00000
155 2.0096 -0.00000
156 2.0968 -0.00000
157 2.1471 -0.00000
158 2.2763 -0.00000
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160 2.4178 -0.00000
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173 3.4965 -0.00000
174 3.5383 -0.00000
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181 3.9550 -0.00000
182 4.0008 -0.00000
183 4.0258 -0.00000
184 4.1005 -0.00000
185 4.1726 -0.00000
186 4.2656 -0.00000
187 4.2924 -0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -21.2289 1.00000
2 -21.1451 1.00000
3 -21.0873 1.00000
4 -20.9327 1.00000
5 -20.7641 1.00000
6 -20.4613 1.00000
7 -20.3771 1.00000
8 -20.2774 1.00000
9 -20.2731 1.00000
10 -19.9525 1.00000
11 -19.9506 1.00000
12 -19.6861 1.00000
13 -19.6603 1.00000
14 -19.3481 1.00000
15 -19.0846 1.00000
16 -17.3721 1.00000
17 -17.3286 1.00000
18 -16.8384 1.00000
19 -16.5552 1.00000
20 -16.4458 1.00000
21 -10.9420 1.00000
22 -10.7016 1.00000
23 -10.4167 1.00000
24 -10.1397 1.00000
25 -10.0725 1.00000
26 -9.9579 1.00000
27 -9.8850 1.00000
28 -9.6907 1.00000
29 -9.6012 1.00000
30 -9.5002 1.00000
31 -9.3897 1.00000
32 -9.2908 1.00000
33 -9.1819 1.00000
34 -9.1025 1.00000
35 -9.0196 1.00000
36 -8.9731 1.00000
37 -8.7970 1.00000
38 -8.7813 1.00000
39 -8.6703 1.00000
40 -8.5919 1.00000
41 -8.5213 1.00000
42 -8.4056 1.00000
43 -8.3732 1.00000
44 -8.2028 1.00000
45 -8.0105 1.00000
46 -7.9242 1.00000
47 -7.7920 1.00000
48 -7.6774 1.00000
49 -7.5217 1.00000
50 -7.4538 1.00000
51 -7.3368 1.00000
52 -7.2088 1.00000
53 -6.9893 1.00000
54 -6.9545 1.00000
55 -6.9041 1.00000
56 -6.7333 1.00000
57 -6.6261 1.00000
58 -6.5703 1.00000
59 -6.5025 1.00000
60 -6.4725 1.00000
61 -6.4398 1.00000
62 -6.3051 1.00000
63 -6.1517 1.00000
64 -5.9430 1.00000
65 -5.7712 1.00000
66 -5.6621 1.00000
67 -5.5603 1.00000
68 -5.5067 1.00000
69 -5.4200 1.00000
70 -5.3417 1.00000
71 -5.2953 1.00000
72 -5.1844 1.00000
73 -5.1318 1.00000
74 -5.0645 1.00000
75 -4.9919 1.00000
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80 -4.6651 1.00000
81 -4.6209 1.00000
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91 -4.0907 1.00000
92 -4.0647 1.00000
93 -3.9999 1.00000
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97 -3.8112 1.00000
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100 -3.6216 1.00000
101 -3.5858 1.00000
102 -3.5429 1.00000
103 -3.5071 1.00000
104 -3.4419 1.00000
105 -3.3968 1.00000
106 -3.2840 1.00000
107 -3.2281 1.00000
108 -3.1683 1.00000
109 -3.1182 1.00000
110 -3.0392 1.00000
111 -3.0009 1.00000
112 -2.8728 1.00000
113 -2.8333 1.00000
114 -2.7236 1.00000
115 -2.6634 1.00000
116 -2.5829 1.00000
117 -2.5312 1.00000
118 -2.4738 1.00000
119 -2.3938 1.00000
120 -2.2654 1.00000
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122 -2.1300 1.00000
123 -2.0419 1.00000
124 -1.9039 1.00000
125 -1.7860 1.00000
126 -1.7385 1.00000
127 -1.6413 1.00000
128 -1.5776 1.00000
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130 -1.4381 1.00000
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133 -1.2632 1.00000
134 -1.1622 1.00000
135 -1.1033 1.00000
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138 -0.7832 1.00000
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143 -0.4207 1.00000
144 -0.3308 1.00000
145 -0.2186 1.00000
146 -0.1337 1.00000
147 0.3073 1.00000
148 0.6149 1.00110
149 0.9737 0.96586
150 1.0620 0.72383
151 1.3891 -0.03315
152 1.7091 -0.00012
153 1.9295 -0.00000
154 2.1037 -0.00000
155 2.1626 -0.00000
156 2.2636 -0.00000
157 2.4520 -0.00000
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160 2.7710 -0.00000
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163 3.0096 -0.00000
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165 3.1426 -0.00000
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168 3.3505 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -21.1469 1.00000
3 -21.1051 1.00000
4 -20.9323 1.00000
5 -20.6113 1.00000
6 -20.4737 1.00000
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148 0.8438 1.03290
149 0.9854 0.94478
150 1.3220 -0.02744
151 1.5910 -0.00204
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153 1.7681 -0.00002
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k-point 4 : 0.3333 0.0000 0.5000
band No. band energies occupation
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2 -21.1453 1.00000
3 -21.0899 1.00000
4 -20.9333 1.00000
5 -20.7649 1.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------