iterations/neb0_image02_iter70_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 23:51:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 5 2.36 26 2.36 9 2.36
7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.336 0.656 0.525- 76 1.59 78 1.62 43 1.62 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 5 2.36 26 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.536 0.952- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.599 0.538 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.658 0.744- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.356 0.592 0.520- 11 1.62 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.119 0.598 0.749- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.523- 66 0.98 5 1.66
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.594 0.744- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.020 0.622 0.739- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.513 0.593 0.153- 52 1.01
68 0.433 0.175 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.451 0.724 0.643- 74 1.04
74 0.458 0.683 0.639- 73 1.04 11 1.69 42 1.69
75 0.800 0.674 0.719- 42 1.61
76 0.379 0.680 0.393- 11 1.59
77 0.560 0.680 0.879- 42 1.60
78 0.129 0.668 0.542- 11 1.62
79 0.445 0.792 0.651- 80 1.63
80 0.576 0.785 0.533- 79 1.63
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)
0.848354750 0.307083000 0.063271540
0.848371020 0.385204570 0.444816530
0.098242550 0.306975280 0.193199860
0.098093990 0.383151130 0.318213920
0.854776760 0.540776850 0.435803370
0.102939640 0.537119800 0.307894250
0.850681130 0.458415330 0.064785830
0.844880440 0.229171350 0.442102070
0.099297210 0.458156960 0.193030520
0.094795860 0.228461110 0.314185080
0.335705790 0.656231860 0.525308070
0.848701140 0.307621910 0.564541660
0.849449780 0.383565790 0.938945060
0.098769910 0.307978750 0.693471030
0.099215740 0.385970650 0.812212840
0.851238530 0.537234690 0.949380010
0.100994390 0.541103190 0.824169240
0.849964390 0.463922470 0.562910200
0.844918010 0.228430670 0.942602210
0.098750080 0.464724350 0.693334370
0.095014190 0.229268590 0.814906520
0.348191990 0.306927150 0.063285280
0.348647060 0.384899470 0.444133200
0.598268350 0.307038070 0.193126700
0.598950690 0.383361190 0.317764390
0.354321730 0.538819650 0.432949310
0.606088120 0.537550640 0.308088680
0.349817530 0.457862000 0.066885610
0.344890670 0.229084780 0.442004270
0.601529430 0.458502370 0.192580050
0.594865750 0.228495940 0.314145930
0.348542430 0.307478360 0.564316400
0.348836490 0.383443670 0.939323770
0.598522130 0.307624030 0.693281960
0.599142070 0.385340730 0.812681020
0.349602100 0.536382770 0.951558250
0.598558660 0.538482320 0.825421000
0.348827070 0.463202770 0.563595710
0.344860820 0.228341270 0.942727310
0.599677300 0.463517620 0.692496140
0.594809090 0.229104740 0.814938350
0.599447740 0.657646720 0.743796480
0.356104460 0.592408220 0.519947970
0.111044260 0.589634440 0.212477910
0.334038840 0.177843320 0.541352720
0.083837020 0.176773630 0.216048740
0.362096740 0.588733880 0.046874790
0.118840400 0.597990360 0.749103480
0.333939190 0.176733370 0.041057410
0.084107790 0.178303870 0.714759420
0.848099680 0.594576430 0.522638430
0.613992580 0.589625530 0.211747350
0.833935000 0.177962740 0.541549540
0.584006410 0.176792920 0.216032950
0.861659930 0.589819320 0.044379130
0.592729350 0.593603420 0.744343040
0.833996000 0.176822600 0.040962000
0.583989720 0.178120640 0.714878670
0.011399830 0.593376040 0.152056580
0.933179730 0.174700070 0.601731870
0.182770470 0.173306390 0.155831530
0.261965580 0.593559980 0.106323960
0.020060950 0.621791010 0.739007010
0.932884750 0.173387820 0.101243290
0.183430870 0.174864900 0.654686570
0.940109680 0.621449340 0.517981600
0.512855450 0.593487930 0.152525850
0.433259310 0.174527000 0.601516270
0.682904150 0.173381600 0.155767060
0.761615450 0.593815780 0.104590860
0.432871700 0.173344920 0.101314480
0.683307910 0.174821300 0.654755610
0.450570620 0.723721530 0.642744720
0.458277190 0.682661290 0.638935440
0.800096370 0.673635150 0.719476330
0.378661370 0.680331840 0.392952130
0.560128700 0.679631200 0.879022450
0.128888260 0.668049340 0.541572150
0.444523530 0.792288920 0.650505760
0.576310870 0.784881680 0.533372310
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)
0.84835475 0.30708300 0.06327154
0.84837102 0.38520457 0.44481653
0.09824255 0.30697528 0.19319986
0.09809399 0.38315113 0.31821392
0.85477676 0.54077685 0.43580337
0.10293964 0.53711980 0.30789425
0.85068113 0.45841533 0.06478583
0.84488044 0.22917135 0.44210207
0.09929721 0.45815696 0.19303052
0.09479586 0.22846111 0.31418508
0.33570579 0.65623186 0.52530807
0.84870114 0.30762191 0.56454166
0.84944978 0.38356579 0.93894506
0.09876991 0.30797875 0.69347103
0.09921574 0.38597065 0.81221284
0.85123853 0.53723469 0.94938001
0.10099439 0.54110319 0.82416924
0.84996439 0.46392247 0.56291020
0.84491801 0.22843067 0.94260221
0.09875008 0.46472435 0.69333437
0.09501419 0.22926859 0.81490652
0.34819199 0.30692715 0.06328528
0.34864706 0.38489947 0.44413320
0.59826835 0.30703807 0.19312670
0.59895069 0.38336119 0.31776439
0.35432173 0.53881965 0.43294931
0.60608812 0.53755064 0.30808868
0.34981753 0.45786200 0.06688561
0.34489067 0.22908478 0.44200427
0.60152943 0.45850237 0.19258005
0.59486575 0.22849594 0.31414593
0.34854243 0.30747836 0.56431640
0.34883649 0.38344367 0.93932377
0.59852213 0.30762403 0.69328196
0.59914207 0.38534073 0.81268102
0.34960210 0.53638277 0.95155825
0.59855866 0.53848232 0.82542100
0.34882707 0.46320277 0.56359571
0.34486082 0.22834127 0.94272731
0.59967730 0.46351762 0.69249614
0.59480909 0.22910474 0.81493835
0.59944774 0.65764672 0.74379648
0.35610446 0.59240822 0.51994797
0.11104426 0.58963444 0.21247791
0.33403884 0.17784332 0.54135272
0.08383702 0.17677363 0.21604874
0.36209674 0.58873388 0.04687479
0.11884040 0.59799036 0.74910348
0.33393919 0.17673337 0.04105741
0.08410779 0.17830387 0.71475942
0.84809968 0.59457643 0.52263843
0.61399258 0.58962553 0.21174735
0.83393500 0.17796274 0.54154954
0.58400641 0.17679292 0.21603295
0.86165993 0.58981932 0.04437913
0.59272935 0.59360342 0.74434304
0.83399600 0.17682260 0.04096200
0.58398972 0.17812064 0.71487867
0.01139983 0.59337604 0.15205658
0.93317973 0.17470007 0.60173187
0.18277047 0.17330639 0.15583153
0.26196558 0.59355998 0.10632396
0.02006095 0.62179101 0.73900701
0.93288475 0.17338782 0.10124329
0.18343087 0.17486490 0.65468657
0.94010968 0.62144934 0.51798160
0.51285545 0.59348793 0.15252585
0.43325931 0.17452700 0.60151627
0.68290415 0.17338160 0.15576706
0.76161545 0.59381578 0.10459086
0.43287170 0.17334492 0.10131448
0.68330791 0.17482130 0.65475561
0.45057062 0.72372153 0.64274472
0.45827719 0.68266129 0.63893544
0.80009637 0.67363515 0.71947633
0.37866137 0.68033184 0.39295213
0.56012870 0.67963120 0.87902245
0.12888826 0.66804934 0.54157215
0.44452353 0.79228892 0.65050576
0.57631087 0.78488168 0.53337231
position of ions in cartesian coordinates (Angst):
6.50102728 7.77724547 0.68569013
6.50115196 9.75576798 4.82059239
0.75284248 7.77451734 2.09375711
0.75170405 9.70376215 3.44856699
6.55023979 13.69582266 4.72291443
0.78883676 13.60320348 3.33673004
6.51885457 11.60991833 0.70210088
6.47440330 5.80403944 4.79117508
0.76092445 11.60337480 2.09192193
0.72643015 5.78605176 3.40490540
2.57254704 16.61985933 5.69290013
6.50368171 7.79089402 6.11808475
6.50941861 9.71426391 10.17559174
0.75688370 7.79993142 7.51532585
0.76030014 9.77516988 8.80216172
6.52312598 13.60611321 10.28867801
0.77393011 13.70408761 8.93173634
6.51336212 11.74939326 6.10040419
6.47469120 5.78528083 10.21522523
0.75673174 11.76970183 7.51384483
0.72810324 5.80650216 8.83135383
2.66823004 7.77329839 0.68583903
2.67171729 9.74804096 4.81318696
4.58459019 7.77610757 2.09296426
4.58981903 9.70908217 3.44369531
2.71520285 13.64625422 4.69198424
4.64451387 13.61411502 3.33883713
2.68068671 11.59590458 0.72485675
2.64293169 5.80184696 4.79011520
4.60958018 11.61212272 2.08704007
4.55851573 5.78693388 3.40448112
2.67091550 7.78725844 6.11564355
2.67316891 9.71117108 10.17969592
4.58653493 7.79094771 7.51327685
4.59128560 9.75921640 8.80723551
2.67903585 13.58453731 10.31228416
4.58681487 13.63771093 8.94530199
2.67309672 11.73116599 6.10783324
2.64270295 5.78301667 10.21658097
4.59538712 11.73913995 7.50476072
4.55808154 5.80235247 8.83169878
4.59362798 16.65569236 8.06071584
2.72886409 15.00344906 5.63481134
0.85094327 14.93319975 2.30267835
2.55977303 4.50409549 5.86678018
0.64245147 4.47700431 2.34137637
2.77478353 14.91039199 0.50799429
0.91068587 15.14482346 8.11822918
2.55900941 4.47598468 0.44494983
0.64452641 4.51575947 7.74603367
6.49907266 15.05836158 5.66396855
4.70508654 14.93297410 2.29476109
6.39052730 4.50711995 5.86891317
4.47529952 4.47749285 2.34120525
6.60298621 14.93788206 0.48094817
4.54214428 15.03371894 8.06663905
6.39099475 4.47824453 0.44391584
4.47517162 4.51111895 7.74732602
0.08735804 15.02796026 1.64787669
7.15104959 4.42448891 6.52112473
1.40058839 4.38919229 1.68878681
2.00746844 15.03261877 1.15226040
0.15372907 15.74760348 8.00881111
7.14878913 4.39125461 1.09719986
1.40564910 4.42866343 7.09500858
7.20415449 15.73895027 5.61350127
3.93006260 15.03079401 1.65296229
3.32010942 4.42010571 6.51878821
5.23316279 4.39109708 1.68808813
5.83633535 15.03909721 1.13347834
3.31713912 4.39016811 1.09797136
5.23625685 4.42755921 7.09575678
3.45276772 18.32911621 6.96559164
3.51182393 17.28921636 6.92430949
6.13121849 17.06061854 7.79715205
2.90171994 17.23022025 4.25852440
4.29232224 17.21247570 9.52619484
0.98768363 16.91915119 5.86915820
3.40642826 20.06566765 7.04970005
4.41632783 19.87807040 5.78029440
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2347
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) : 0.2096739E+04 (-0.1159978E+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 = 22044.63268122
-Hartree energ DENC = -36227.32077151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79170242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02298048
eigenvalues EBANDS = -530.47447869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.73946682 eV
energy without entropy = 2096.71648634 energy(sigma->0) = 2096.73180666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236138E+04 (-0.2149261E+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 = 22044.63268122
-Hartree energ DENC = -36227.32077151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79170242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344143
eigenvalues EBANDS = -2766.59284514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.39843868 eV
energy without entropy = -139.40188012 energy(sigma->0) = -139.39958583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3223227E+03 (-0.3186829E+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 = 22044.63268122
-Hartree energ DENC = -36227.32077151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79170242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02614375
eigenvalues EBANDS = -3088.93824057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.72113179 eV
energy without entropy = -461.74727554 energy(sigma->0) = -461.72984637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1373399E+02 (-0.1343258E+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 = 22044.63268122
-Hartree energ DENC = -36227.32077151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79170242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01509674
eigenvalues EBANDS = -3102.63098747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.45511918 eV
energy without entropy = -475.44002244 energy(sigma->0) = -475.45008694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.5346934E+00 (-0.5343722E+00)
number of electron 325.9999621 magnetization
augmentation part 12.3588002 magnetization
Broyden mixing:
rms(total) = 0.43447E+01 rms(broyden)= 0.43416E+01
rms(prec ) = 0.45514E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36227.32077151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79170242
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01954619
eigenvalues EBANDS = -3103.16123145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.98981262 eV
energy without entropy = -475.97026643 energy(sigma->0) = -475.98329722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1842182E+02 (-0.1994203E+02)
number of electron 325.9999696 magnetization
augmentation part 7.8824576 magnetization
Broyden mixing:
rms(total) = 0.41211E+01 rms(broyden)= 0.41192E+01
rms(prec ) = 0.45202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5384
0.5384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36613.50351233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16035383
PAW double counting = 19965.82293037 -19297.46820375
entropy T*S EENTRO = 0.02326371
eigenvalues EBANDS = -2719.11737692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.56798967 eV
energy without entropy = -457.59125338 energy(sigma->0) = -457.57574424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5672784E+01 (-0.4192551E+01)
number of electron 325.9999659 magnetization
augmentation part 9.5974198 magnetization
Broyden mixing:
rms(total) = 0.21879E+01 rms(broyden)= 0.21853E+01
rms(prec ) = 0.23281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
1.1620 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36653.08644779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55716891
PAW double counting = 23588.44873714 -22918.05091155
entropy T*S EENTRO = -0.02072118
eigenvalues EBANDS = -2674.25758655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.89520560 eV
energy without entropy = -451.87448442 energy(sigma->0) = -451.88829854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6498450E+01 (-0.9867551E+00)
number of electron 325.9999679 magnetization
augmentation part 9.1435755 magnetization
Broyden mixing:
rms(total) = 0.11066E+01 rms(broyden)= 0.10990E+01
rms(prec ) = 0.11297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8868
1.3945 0.9020 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36697.12061212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39123321
PAW double counting = 29109.06252180 -28439.59329996
entropy T*S EENTRO = -0.01976197
eigenvalues EBANDS = -2627.63139163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39675523 eV
energy without entropy = -445.37699326 energy(sigma->0) = -445.39016791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6650784E+00 (-0.4637502E+00)
number of electron 325.9999689 magnetization
augmentation part 9.1639139 magnetization
Broyden mixing:
rms(total) = 0.66826E+00 rms(broyden)= 0.66601E+00
rms(prec ) = 0.68599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9335
1.7180 0.3682 0.8238 0.8238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36723.72221638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.37791195
PAW double counting = 32314.94267090 -31645.67840055
entropy T*S EENTRO = -0.01825878
eigenvalues EBANDS = -2603.14793943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73167686 eV
energy without entropy = -444.71341808 energy(sigma->0) = -444.72559060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3141877E+00 (-0.8308899E-01)
number of electron 325.9999683 magnetization
augmentation part 9.1417556 magnetization
Broyden mixing:
rms(total) = 0.32067E+00 rms(broyden)= 0.31948E+00
rms(prec ) = 0.32924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
2.2579 1.1026 1.1026 0.3660 0.5964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36742.69988804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.41859012
PAW double counting = 33991.55496399 -33322.33624248
entropy T*S EENTRO = -0.02034739
eigenvalues EBANDS = -2585.84912082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41748920 eV
energy without entropy = -444.39714181 energy(sigma->0) = -444.41070674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2777221E-01 (-0.3146758E-01)
number of electron 325.9999683 magnetization
augmentation part 9.1739272 magnetization
Broyden mixing:
rms(total) = 0.10628E+00 rms(broyden)= 0.10541E+00
rms(prec ) = 0.11949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
2.2682 1.3171 0.3658 0.9280 0.9280 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36759.44900259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08646410
PAW double counting = 35147.00021904 -34477.63594348
entropy T*S EENTRO = -0.02792660
eigenvalues EBANDS = -2570.87808287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38971699 eV
energy without entropy = -444.36179038 energy(sigma->0) = -444.38040812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.6171794E-02 (-0.1633738E-01)
number of electron 325.9999688 magnetization
augmentation part 9.0691197 magnetization
Broyden mixing:
rms(total) = 0.17952E+00 rms(broyden)= 0.17825E+00
rms(prec ) = 0.19166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
2.2482 2.0208 0.3650 0.8149 0.8149 0.7286 0.6264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36758.36589071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22111484
PAW double counting = 35127.41885647 -34457.98577373
entropy T*S EENTRO = -0.02524906
eigenvalues EBANDS = -2572.17350203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39588878 eV
energy without entropy = -444.37063973 energy(sigma->0) = -444.38747243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1081902E-01 (-0.2496523E-01)
number of electron 325.9999683 magnetization
augmentation part 9.1799074 magnetization
Broyden mixing:
rms(total) = 0.92028E-01 rms(broyden)= 0.89917E-01
rms(prec ) = 0.10171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
2.3361 2.3361 0.9725 0.9725 0.8803 0.6411 0.3634 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36759.35924712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21987836
PAW double counting = 35003.15384302 -34333.59970357
entropy T*S EENTRO = -0.02690760
eigenvalues EBANDS = -2571.28748827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38506976 eV
energy without entropy = -444.35816216 energy(sigma->0) = -444.37610056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.7522791E-03 (-0.1089147E-02)
number of electron 325.9999684 magnetization
augmentation part 9.1620506 magnetization
Broyden mixing:
rms(total) = 0.26621E-01 rms(broyden)= 0.26315E-01
rms(prec ) = 0.30726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
2.3896 2.2194 1.3616 0.9221 0.9221 0.7813 0.6566 0.3637 0.4304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36759.13047094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26658084
PAW double counting = 34923.19773540 -34253.61864941
entropy T*S EENTRO = -0.01892147
eigenvalues EBANDS = -2571.59514733
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38431748 eV
energy without entropy = -444.36539601 energy(sigma->0) = -444.37801032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3544960E-02 (-0.2455824E-03)
number of electron 325.9999685 magnetization
augmentation part 9.1530032 magnetization
Broyden mixing:
rms(total) = 0.12986E-01 rms(broyden)= 0.12825E-01
rms(prec ) = 0.16260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1415
2.5995 2.0271 1.5839 0.9916 0.9916 1.0487 0.6888 0.6888 0.3637 0.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36760.45114428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36208425
PAW double counting = 34950.17851287 -34280.61980591
entropy T*S EENTRO = -0.01912982
eigenvalues EBANDS = -2570.35293498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38786244 eV
energy without entropy = -444.36873262 energy(sigma->0) = -444.38148583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2821445E-02 (-0.1433593E-03)
number of electron 325.9999685 magnetization
augmentation part 9.1440536 magnetization
Broyden mixing:
rms(total) = 0.77100E-02 rms(broyden)= 0.74755E-02
rms(prec ) = 0.96685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.7722 2.2472 2.0747 0.8902 0.8902 0.9829 0.9829 0.8438 0.6575 0.3637
0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36761.20979543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40552663
PAW double counting = 34953.81316287 -34284.25247113
entropy T*S EENTRO = -0.01956932
eigenvalues EBANDS = -2569.64209294
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39068388 eV
energy without entropy = -444.37111457 energy(sigma->0) = -444.38416078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2464691E-02 (-0.4599868E-04)
number of electron 325.9999685 magnetization
augmentation part 9.1437084 magnetization
Broyden mixing:
rms(total) = 0.56938E-02 rms(broyden)= 0.56722E-02
rms(prec ) = 0.71463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
3.1318 2.4324 2.0878 1.0252 1.0252 1.0385 0.9979 0.9979 0.7422 0.6673
0.3637 0.4308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36761.65000832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41470451
PAW double counting = 34934.22956555 -34264.66990981
entropy T*S EENTRO = -0.01965496
eigenvalues EBANDS = -2569.21240097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39314858 eV
energy without entropy = -444.37349361 energy(sigma->0) = -444.38659692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2016114E-02 (-0.4433393E-04)
number of electron 325.9999685 magnetization
augmentation part 9.1446233 magnetization
Broyden mixing:
rms(total) = 0.61735E-02 rms(broyden)= 0.61583E-02
rms(prec ) = 0.69969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
3.5086 2.4757 2.1604 1.2158 1.2158 0.9733 0.9733 0.8253 0.8253 0.7595
0.6634 0.3637 0.4302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36761.87102177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41183992
PAW double counting = 34922.99877957 -34253.43742863
entropy T*S EENTRO = -0.01981030
eigenvalues EBANDS = -2568.99207891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39516469 eV
energy without entropy = -444.37535439 energy(sigma->0) = -444.38856126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1708961E-02 (-0.2788443E-04)
number of electron 325.9999685 magnetization
augmentation part 9.1474275 magnetization
Broyden mixing:
rms(total) = 0.28787E-02 rms(broyden)= 0.28662E-02
rms(prec ) = 0.33141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
3.7780 2.4683 2.4683 1.0663 1.0663 1.2770 1.2770 0.9431 0.9431 0.9903
0.7671 0.6634 0.3637 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36762.12394498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41002215
PAW double counting = 34920.15752429 -34250.59423919
entropy T*S EENTRO = -0.01963609
eigenvalues EBANDS = -2568.74115526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39687365 eV
energy without entropy = -444.37723756 energy(sigma->0) = -444.39032829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9575209E-03 (-0.1143421E-04)
number of electron 325.9999685 magnetization
augmentation part 9.1480894 magnetization
Broyden mixing:
rms(total) = 0.16360E-02 rms(broyden)= 0.16283E-02
rms(prec ) = 0.19155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
5.1011 2.7519 2.5837 1.6014 1.1889 1.1889 1.0483 0.9694 0.9694 0.9200
0.9200 0.7422 0.6658 0.3637 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36762.33338414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41105440
PAW double counting = 34927.04092501 -34257.47610234
entropy T*S EENTRO = -0.01956860
eigenvalues EBANDS = -2568.53531092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39783117 eV
energy without entropy = -444.37826257 energy(sigma->0) = -444.39130830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5287280E-03 (-0.7087503E-05)
number of electron 325.9999685 magnetization
augmentation part 9.1483670 magnetization
Broyden mixing:
rms(total) = 0.29027E-02 rms(broyden)= 0.28928E-02
rms(prec ) = 0.31889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
5.4116 2.7795 2.5668 1.7917 1.0950 1.0950 1.0899 1.0899 1.0451 1.0451
0.3637 0.4305 0.9383 0.6638 0.7695 0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36762.54120151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41439192
PAW double counting = 34933.36937867 -34263.80571221
entropy T*S EENTRO = -0.01947552
eigenvalues EBANDS = -2568.33029667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39835990 eV
energy without entropy = -444.37888438 energy(sigma->0) = -444.39186806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1110308E-03 (-0.1257677E-05)
number of electron 325.9999685 magnetization
augmentation part 9.1476899 magnetization
Broyden mixing:
rms(total) = 0.13817E-02 rms(broyden)= 0.13775E-02
rms(prec ) = 0.15212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
5.7816 2.9192 2.3523 2.0705 1.3788 1.3788 1.0176 1.0176 1.0293 0.9864
0.9864 0.8975 0.8975 0.3637 0.7435 0.6650 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36762.54380635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41322518
PAW double counting = 34932.99343492 -34263.42988173
entropy T*S EENTRO = -0.01954614
eigenvalues EBANDS = -2568.32645224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39847093 eV
energy without entropy = -444.37892479 energy(sigma->0) = -444.39195555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1099918E-03 (-0.1852261E-05)
number of electron 325.9999685 magnetization
augmentation part 9.1476678 magnetization
Broyden mixing:
rms(total) = 0.11264E-02 rms(broyden)= 0.11251E-02
rms(prec ) = 0.12298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
6.1870 2.9724 2.2779 2.2779 1.3725 1.3725 1.2360 1.2360 0.3637 0.9882
0.9882 0.4305 0.9493 0.9493 0.6649 0.8968 0.8425 0.7378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36762.55105426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41128899
PAW double counting = 34931.58269481 -34262.01931882
entropy T*S EENTRO = -0.01956562
eigenvalues EBANDS = -2568.31718144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39858092 eV
energy without entropy = -444.37901530 energy(sigma->0) = -444.39205905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.5611473E-04 (-0.5009741E-06)
number of electron 325.9999685 magnetization
augmentation part 9.1474304 magnetization
Broyden mixing:
rms(total) = 0.34077E-03 rms(broyden)= 0.33192E-03
rms(prec ) = 0.38622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
6.8347 3.2020 2.5011 2.5011 1.2100 1.2100 1.2869 1.2869 1.2372 0.3637
0.9892 0.9892 0.4305 0.8968 0.8968 0.9921 0.6647 0.7472 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36762.57600241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41168896
PAW double counting = 34931.69904919 -34262.13542966
entropy T*S EENTRO = -0.01959618
eigenvalues EBANDS = -2568.29290236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39863704 eV
energy without entropy = -444.37904085 energy(sigma->0) = -444.39210498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5085632E-04 (-0.5995847E-06)
number of electron 325.9999685 magnetization
augmentation part 9.1472204 magnetization
Broyden mixing:
rms(total) = 0.33427E-03 rms(broyden)= 0.33010E-03
rms(prec ) = 0.36545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
7.0791 3.2243 2.4344 2.4344 1.7360 1.1706 1.1706 1.2920 1.2920 0.9882
0.9882 0.3637 0.4305 0.9779 0.9779 1.0154 0.8396 0.8396 0.6651 0.7371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36762.60897485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41253714
PAW double counting = 34932.30558178 -34262.74206322
entropy T*S EENTRO = -0.01961479
eigenvalues EBANDS = -2568.26070937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39868789 eV
energy without entropy = -444.37907310 energy(sigma->0) = -444.39214963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1296693E-04 (-0.9359019E-07)
number of electron 325.9999685 magnetization
augmentation part 9.1472063 magnetization
Broyden mixing:
rms(total) = 0.23681E-03 rms(broyden)= 0.23670E-03
rms(prec ) = 0.26626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5682
7.2267 3.2565 2.7716 2.1878 1.8108 1.5826 1.5826 1.2294 1.2294 1.2825
0.3637 0.9991 0.9991 0.4305 0.9612 0.9612 0.9106 0.9106 0.6650 0.7400
0.8310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36762.61927766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41292574
PAW double counting = 34932.42988093 -34262.86668543
entropy T*S EENTRO = -0.01961299
eigenvalues EBANDS = -2568.25048688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39870086 eV
energy without entropy = -444.37908787 energy(sigma->0) = -444.39216320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2260679E-04 (-0.2977888E-06)
number of electron 325.9999685 magnetization
augmentation part 9.1472718 magnetization
Broyden mixing:
rms(total) = 0.34086E-03 rms(broyden)= 0.34000E-03
rms(prec ) = 0.35750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5677
7.3443 3.5125 2.8833 2.2687 1.8414 1.8414 1.1501 1.1501 1.3509 1.3509
0.3637 0.4305 0.9993 0.9993 0.9732 0.9732 1.0299 0.9093 0.9093 0.6650
0.7402 0.8039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36762.63179787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41306305
PAW double counting = 34932.15018412 -34262.58707402
entropy T*S EENTRO = -0.01960116
eigenvalues EBANDS = -2568.23805302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39872347 eV
energy without entropy = -444.37912231 energy(sigma->0) = -444.39218975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5010701E-05 (-0.1146930E-06)
number of electron 325.9999685 magnetization
augmentation part 9.1472718 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22044.63268122
-Hartree energ DENC = -36762.63486999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41295522
PAW double counting = 34932.14135308 -34262.57791906
entropy T*S EENTRO = -0.01960141
eigenvalues EBANDS = -2568.23520175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39872848 eV
energy without entropy = -444.37912707 energy(sigma->0) = -444.39219467
--------------------------------------------------------------------------------------------------------
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 -89.5824 2 -89.6256 3 -89.5804 4 -89.5941 5 -89.7142
6 -89.7364 7 -89.4580 8 -89.9286 9 -89.4572 10 -89.9204
11 -90.5467 12 -89.5575 13 -89.5997 14 -89.5647 15 -89.6400
16 -89.7192 17 -89.7230 18 -89.5655 19 -89.9205 20 -89.5771
21 -89.9301 22 -89.5790 23 -89.6345 24 -89.5816 25 -89.5949
26 -89.8596 27 -89.7061 28 -89.4324 29 -89.9284 30 -89.4497
31 -89.9213 32 -89.5609 33 -89.5979 34 -89.5608 35 -89.6388
36 -89.6688 37 -89.8431 38 -89.5909 39 -89.9184 40 -89.5992
41 -89.9266 42 -90.4863 43 -76.5680 44 -76.5841 45 -76.7210
46 -76.7260 47 -76.5090 48 -76.3197 49 -76.7251 50 -76.7243
51 -76.2785 52 -76.5291 53 -76.7200 54 -76.7260 55 -76.5656
56 -76.5345 57 -76.7266 58 -76.7192 59 -39.7916 60 -40.0319
61 -40.0628 62 -39.7380 63 -40.2750 64 -40.0613 65 -40.0324
66 -40.1230 67 -39.7079 68 -40.0355 69 -40.0626 70 -39.7311
71 -40.0612 72 -40.0292 73 -38.5630 74 -68.3823 75 -80.8333
76 -80.5921 77 -80.6015 78 -81.0380 79 -79.9614 80 -79.6824
E-fermi : -0.5510 XC(G=0): -5.5577 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6564 2.00000
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5 -24.1027 2.00000
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125 -3.7604 2.00000
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130 -3.3777 2.00000
131 -3.3070 2.00000
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133 -3.2370 2.00000
134 -3.2080 2.00000
135 -3.1963 2.00000
136 -2.9487 2.00000
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160 -1.1959 2.00005
161 -0.9951 2.00736
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174 1.2470 -0.00000
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178 1.6227 -0.00000
179 1.7807 -0.00000
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181 1.9448 -0.00000
182 1.9481 -0.00000
183 2.3167 -0.00000
184 2.3270 -0.00000
185 2.3957 -0.00000
186 2.4744 -0.00000
187 2.4765 -0.00000
188 2.5173 -0.00000
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191 2.7082 -0.00000
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196 3.0611 -0.00000
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198 3.1488 -0.00000
199 3.2314 -0.00000
200 3.4064 -0.00000
201 3.4323 -0.00000
202 3.4363 -0.00000
203 3.4517 -0.00000
204 3.4572 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3036 2.00000
2 -25.1674 2.00000
3 -24.6558 2.00000
4 -24.6048 2.00000
5 -24.1026 2.00000
6 -21.3043 2.00000
7 -21.3033 2.00000
8 -21.2710 2.00000
9 -21.2702 2.00000
10 -21.1926 2.00000
11 -21.1625 2.00000
12 -20.9179 2.00000
13 -20.7011 2.00000
14 -20.6348 2.00000
15 -20.6106 2.00000
16 -20.6099 2.00000
17 -20.5834 2.00000
18 -20.5706 2.00000
19 -20.5693 2.00000
20 -20.5321 2.00000
21 -20.3828 2.00000
22 -20.3467 2.00000
23 -16.4274 2.00000
24 -11.5873 2.00000
25 -11.5787 2.00000
26 -10.9890 2.00000
27 -10.9461 2.00000
28 -10.7816 2.00000
29 -10.6927 2.00000
30 -10.5857 2.00000
31 -10.5700 2.00000
32 -10.5411 2.00000
33 -10.4029 2.00000
34 -10.3393 2.00000
35 -10.2669 2.00000
36 -10.1304 2.00000
37 -10.0621 2.00000
38 -10.0340 2.00000
39 -9.9981 2.00000
40 -9.5982 2.00000
41 -9.5578 2.00000
42 -9.4342 2.00000
43 -9.3725 2.00000
44 -9.3056 2.00000
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47 -9.1380 2.00000
48 -9.1046 2.00000
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51 -8.4576 2.00000
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55 -8.1207 2.00000
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62 -7.2740 2.00000
63 -7.2684 2.00000
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65 -7.1431 2.00000
66 -7.1230 2.00000
67 -6.9881 2.00000
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69 -6.8811 2.00000
70 -6.6251 2.00000
71 -6.5267 2.00000
72 -6.4947 2.00000
73 -6.4126 2.00000
74 -6.3985 2.00000
75 -6.2971 2.00000
76 -6.1454 2.00000
77 -5.9631 2.00000
78 -5.8503 2.00000
79 -5.8126 2.00000
80 -5.7833 2.00000
81 -5.7429 2.00000
82 -5.7226 2.00000
83 -5.6554 2.00000
84 -5.6332 2.00000
85 -5.5970 2.00000
86 -5.5241 2.00000
87 -5.4256 2.00000
88 -5.4066 2.00000
89 -5.2498 2.00000
90 -5.2157 2.00000
91 -5.2004 2.00000
92 -5.1794 2.00000
93 -5.1218 2.00000
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95 -5.0896 2.00000
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97 -4.9413 2.00000
98 -4.9328 2.00000
99 -4.8773 2.00000
100 -4.8456 2.00000
101 -4.7811 2.00000
102 -4.7467 2.00000
103 -4.7315 2.00000
104 -4.6822 2.00000
105 -4.6633 2.00000
106 -4.6372 2.00000
107 -4.5632 2.00000
108 -4.5004 2.00000
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111 -4.3534 2.00000
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113 -4.3024 2.00000
114 -4.2577 2.00000
115 -4.2495 2.00000
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118 -4.1075 2.00000
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120 -4.0405 2.00000
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122 -3.9526 2.00000
123 -3.8551 2.00000
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125 -3.7306 2.00000
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128 -3.6291 2.00000
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130 -3.5747 2.00000
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133 -3.2284 2.00000
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143 -2.6653 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.6561 2.00000
4 -24.6050 2.00000
5 -24.1024 2.00000
6 -21.4456 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28004.03659-33467.69239 27508.22287 96.77913 -108.37353 -152.74443
Hartree 32439.23754-27197.99868 31521.38569 84.85290 -107.85070 -95.54317
E(xc) -1327.96182 -1329.54601 -1327.37019 0.08869 0.00292 -0.19931
Local -64693.55579 56387.64247-63255.99028 -194.74635 220.01811 224.55064
n-local 896.84695 907.38177 909.54839 -2.40184 1.49987 0.07388
augment -25.88683 -17.39123 -26.42355 1.22419 -0.74985 5.24270
Kinetic 4559.54021 4555.69179 4506.26715 13.92170 -5.13079 17.20753
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1864926 -17.3556227 -19.8032742 -0.2815877 -0.5839610 -1.4121527
in kB -2.4273336 -13.2207704 -15.0852866 -0.2145014 -0.4448365 -1.0757175
external PRESSURE = -10.2444635 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.813E+00 0.466E+01 -.549E-04 0.696E-04 0.918E-04
0.129E+02 -.141E+03 -.135E+02 -.133E+02 0.148E+03 0.137E+02 0.365E+00 -.667E+01 -.254E+00 -.184E-04 -.106E-03 0.516E-04
0.178E+02 -.485E+03 -.230E+02 -.182E+02 0.481E+03 0.237E+02 0.385E+00 0.330E+01 -.597E+00 -.945E-05 -.412E-03 0.798E-04
-.206E+03 -.755E+03 -.499E+02 0.247E+03 0.769E+03 0.417E+02 -.412E+02 -.140E+02 0.822E+01 -.440E-05 -.376E-03 -.127E-03
-.437E+02 -.766E+03 0.328E+03 0.542E+02 0.785E+03 -.371E+03 -.104E+02 -.196E+02 0.429E+02 0.374E-04 -.545E-03 0.371E-03
0.479E+02 -.785E+03 -.322E+03 -.573E+02 0.803E+03 0.366E+03 0.942E+01 -.173E+02 -.436E+02 0.348E-04 -.262E-03 -.424E-03
0.195E+03 -.744E+03 0.537E+02 -.235E+03 0.756E+03 -.480E+02 0.401E+02 -.119E+02 -.569E+01 -.140E-03 -.478E-03 0.336E-03
0.155E+03 -.749E+03 -.201E+03 -.165E+03 0.758E+03 0.213E+03 0.925E+01 -.851E+01 -.116E+02 -.564E-03 0.325E-03 0.134E-02
-.188E+03 -.684E+03 0.251E+03 0.198E+03 0.685E+03 -.264E+03 -.103E+02 -.208E+00 0.129E+02 0.447E-03 -.175E-05 -.307E-03
-----------------------------------------------------------------------------------------------
-.695E+02 0.739E+00 0.605E+01 -.853E-13 -.102E-11 -.114E-12 0.695E+02 -.701E+00 -.606E+01 -.934E-03 -.739E-02 0.149E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50103 7.77725 0.68569 -0.000077 -0.011166 0.012099
6.50115 9.75577 4.82059 -0.001188 -0.012414 0.009673
0.75284 7.77452 2.09376 -0.002824 -0.009844 -0.010879
0.75170 9.70376 3.44857 -0.002484 -0.023829 -0.003279
6.55024 13.69582 4.72291 -0.019876 -0.009644 -0.012411
0.78884 13.60320 3.33673 0.000124 0.009082 0.019531
6.51885 11.60992 0.70210 -0.012296 0.000717 0.001520
6.47440 5.80404 4.79118 0.001239 -0.001824 -0.000721
0.76092 11.60337 2.09192 0.019901 0.014769 0.017977
0.72643 5.78605 3.40491 0.002168 0.002725 -0.002048
2.57255 16.61986 5.69290 0.035460 -0.029846 0.136475
6.50368 7.79089 6.11808 -0.002647 -0.010703 -0.005207
6.50942 9.71426 10.17559 -0.004520 -0.029374 0.003102
0.75688 7.79993 7.51533 -0.002625 -0.014029 -0.006474
0.76030 9.77517 8.80216 0.010102 -0.002480 -0.004566
6.52313 13.60611 10.28868 0.005028 -0.003916 -0.011847
0.77393 13.70409 8.93174 0.006453 0.060608 -0.048401
6.51336 11.74939 6.10040 -0.000625 -0.000332 0.019091
6.47469 5.78528 10.21523 0.000880 0.006452 0.006288
0.75673 11.76970 7.51384 0.006026 0.017717 0.004042
0.72810 5.80650 8.83135 0.000206 -0.003881 0.003033
2.66823 7.77330 0.68584 0.006079 -0.000753 0.014784
2.67172 9.74804 4.81319 0.001041 0.013907 0.018543
4.58459 7.77611 2.09296 0.004217 -0.006649 -0.009801
4.58982 9.70908 3.44370 0.003024 -0.024945 -0.007184
2.71520 13.64625 4.69198 0.010399 -0.047808 -0.022151
4.64451 13.61412 3.33884 -0.019067 -0.000466 0.017396
2.68069 11.59590 0.72486 0.005846 0.010572 -0.029019
2.64293 5.80185 4.79012 0.002713 -0.010256 -0.003518
4.60958 11.61212 2.08704 -0.024386 0.021924 0.043195
4.55852 5.78693 3.40448 0.005458 0.009830 -0.004537
2.67092 7.78726 6.11564 0.002565 -0.006856 -0.000625
2.67317 9.71117 10.17970 0.005757 -0.016208 0.007772
4.58653 7.79095 7.51328 0.003915 -0.003222 0.003090
4.59129 9.75922 8.80724 -0.006524 -0.000564 -0.001316
2.67904 13.58454 10.31228 -0.018014 0.011086 -0.004935
4.58681 13.63771 8.94530 -0.020922 -0.024308 0.018072
2.67310 11.73117 6.10783 0.004627 0.022003 0.011219
2.64270 5.78302 10.21658 0.001700 0.001473 0.005921
4.59539 11.73914 7.50476 -0.004204 0.013887 -0.000959
4.55808 5.80235 8.83170 0.004236 -0.007230 0.002786
4.59363 16.65569 8.06072 -0.111133 0.030077 -0.173012
2.72886 15.00345 5.63481 0.034741 -0.027693 -0.005881
0.85094 14.93320 2.30268 0.003293 -0.003374 0.006322
2.55977 4.50410 5.86678 -0.001039 -0.003964 -0.000896
0.64245 4.47700 2.34138 -0.001440 0.001532 0.002370
2.77478 14.91039 0.50799 0.015884 -0.011434 0.000366
0.91069 15.14482 8.11823 0.106919 -0.172052 0.064869
2.55901 4.47598 0.44495 -0.001590 -0.001624 -0.002838
0.64453 4.51576 7.74603 -0.002295 0.000669 0.002354
6.49907 15.05836 5.66397 0.001136 0.008267 -0.019428
4.70509 14.93297 2.29476 0.005215 -0.008364 0.002643
6.39053 4.50712 5.86891 -0.001094 0.001386 -0.001177
4.47530 4.47749 2.34121 -0.000140 0.005708 0.003323
6.60299 14.93788 0.48095 -0.009715 -0.007357 0.001129
4.54214 15.03372 8.06664 -0.008958 -0.085372 -0.020784
6.39099 4.47824 0.44392 0.000184 0.005222 -0.004290
4.47517 4.51112 7.74733 -0.001268 -0.005398 0.003482
0.08736 15.02796 1.64788 -0.004423 -0.003833 0.010548
7.15105 4.42449 6.52112 0.004469 0.000901 0.001913
1.40059 4.38919 1.68879 0.004008 0.002720 0.000667
2.00747 15.03262 1.15226 -0.000367 -0.020248 -0.007360
0.15373 15.74760 8.00881 -0.167416 0.076697 -0.003110
7.14879 4.39125 1.09720 0.002554 0.003196 -0.001043
1.40565 4.42866 7.09501 0.003972 0.003237 -0.000196
7.20415 15.73895 5.61350 -0.040109 -0.027305 -0.005147
3.93006 15.03079 1.65296 -0.001452 -0.000691 0.006028
3.32011 4.42011 6.51879 0.003913 0.001594 0.003241
5.23316 4.39110 1.68809 0.002661 0.001468 0.000098
5.83634 15.03910 1.13348 0.005047 0.005053 0.003173
3.31714 4.39017 1.09797 0.002084 0.000843 -0.000194
5.23626 4.42756 7.09576 0.003837 -0.001041 -0.001340
3.45277 18.32912 6.96559 0.009785 0.040786 -0.015392
3.51182 17.28922 6.92431 -0.018186 -0.017440 0.068066
6.13122 17.06062 7.79715 0.010170 0.020256 0.037687
2.90172 17.23022 4.25852 0.021627 0.030181 -0.073018
4.29232 17.21248 9.52619 0.009283 0.031315 0.017001
0.98768 16.91915 5.86916 0.082840 0.063083 -0.048100
3.40643 20.06567 7.04970 0.014335 0.039101 -0.023030
4.41633 19.87807 5.78029 0.015788 0.119694 -0.014777
-----------------------------------------------------------------------------------
total drift: 0.027165 0.031065 -0.004906
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3987284766 eV
energy without entropy= -444.3791270708 energy(sigma->0) = -444.39219467
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.705
2 0.723 0.926 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.933 0.062 1.718
5 0.704 0.926 0.164 1.794
6 0.709 0.929 0.151 1.788
7 0.725 0.942 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.725 0.942 0.060 1.728
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.484 2.066
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.724 0.923 0.061 1.707
16 0.709 0.930 0.151 1.791
17 0.705 0.923 0.162 1.789
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.148 1.771
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.705
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.165 1.788
27 0.710 0.926 0.151 1.787
28 0.725 0.943 0.060 1.728
29 0.706 0.916 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.927 0.057 1.709
35 0.723 0.925 0.061 1.709
36 0.709 0.931 0.152 1.793
37 0.704 0.921 0.167 1.792
38 0.724 0.921 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.920 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.957 0.488 2.072
43 1.236 2.977 0.005 4.218
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.980 0.005 4.220
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.263 0.008 3.230
75 1.472 3.753 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.230
78 1.471 3.755 0.005 5.231
79 1.503 3.558 0.004 5.064
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.42 5.01 177.25
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 746.869
User time (sec): 745.141
System time (sec): 1.728
Elapsed time (sec): 747.250
Maximum memory used (kb): 1576116.
Average memory used (kb): N/A
Minor page faults: 176777
Major page faults: 0
Voluntary context switches: 9743