iterations/neb0_image09_iter38_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 16:45:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.848 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.659 0.518- 76 1.61 43 1.70 80 1.71 74 1.72 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.35 38 2.37
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.541 0.435- 43 1.61 27 2.37 6 2.37 38 2.38
27 0.607 0.542 0.312- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.590 0.663 0.744- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.336 0.592 0.523- 26 1.61 11 1.70
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.109 0.604 0.781- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.744- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.109 0.626 0.704- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.952 0.622 0.533- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.440 0.752 0.650- 79 0.99
74 0.444 0.689 0.645- 42 1.68 11 1.72
75 0.787 0.680 0.720- 42 1.59
76 0.265 0.682 0.393- 11 1.61
77 0.544 0.680 0.882- 42 1.60
78 0.141 0.663 0.586- 11 1.77
79 0.436 0.791 0.661- 73 0.99
80 0.554 0.659 0.454- 11 1.71
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)
0.849556260 0.307998970 0.062510090
0.850201890 0.385323880 0.444316990
0.099509770 0.307669930 0.192492910
0.099607910 0.383625850 0.317710620
0.859972540 0.542866010 0.439739250
0.103725730 0.537834690 0.305039210
0.847553360 0.459067560 0.066566940
0.845907440 0.230025320 0.442228540
0.099419590 0.458696850 0.192388130
0.095657760 0.229231470 0.313631240
0.349933700 0.659412380 0.518052050
0.850149770 0.308258380 0.565134930
0.849442060 0.384693070 0.938944800
0.099838340 0.309621010 0.694703920
0.100588070 0.388269060 0.813160920
0.852483120 0.537560150 0.951020640
0.103671120 0.543073380 0.820751150
0.851215710 0.464412490 0.560101570
0.845956360 0.229316150 0.942555300
0.101278300 0.466646220 0.690304020
0.096150430 0.230517580 0.814920370
0.349604870 0.308012980 0.062619330
0.350134840 0.385018230 0.443467630
0.599637160 0.308215980 0.192449850
0.600707390 0.384113010 0.318160500
0.351948740 0.541210660 0.435379530
0.607096810 0.541934660 0.311856760
0.353966390 0.458934770 0.068983730
0.345508700 0.229687500 0.442079420
0.602523710 0.461127660 0.199368600
0.595791860 0.229773090 0.313869930
0.349099840 0.307955420 0.564783170
0.351197920 0.384896000 0.939737470
0.599461890 0.308756730 0.693558060
0.600188950 0.386876370 0.812183140
0.353992980 0.537137880 0.953506930
0.600992110 0.541661420 0.818758020
0.351612930 0.464044020 0.560318140
0.346201970 0.229310390 0.942687320
0.601502360 0.465005680 0.690789850
0.595993540 0.230020400 0.814600870
0.590037760 0.662773110 0.744114640
0.336027350 0.592483000 0.523055740
0.113112610 0.589480600 0.208416820
0.334859860 0.178117420 0.540305530
0.084564610 0.177491640 0.215913950
0.363891940 0.589465640 0.046748320
0.109335230 0.604437760 0.781155080
0.334855270 0.177815410 0.041058150
0.084970600 0.179998490 0.713828960
0.874371790 0.591028690 0.539890090
0.616695930 0.591473070 0.209954460
0.834603030 0.178569980 0.540738680
0.585031430 0.178125440 0.215882060
0.861485530 0.590111570 0.043820590
0.596036690 0.597120700 0.743734110
0.834867780 0.177812240 0.040893900
0.584751710 0.179230540 0.714272740
0.012913490 0.594378100 0.148999370
0.933748330 0.175332790 0.600982920
0.183571610 0.173933080 0.155797170
0.263558100 0.594152700 0.106856170
0.108832920 0.626214380 0.703757760
0.933876030 0.174127040 0.100990760
0.184547780 0.176097170 0.654126240
0.951774170 0.622011100 0.533068170
0.515077660 0.595605640 0.151330070
0.433874030 0.174728500 0.600561240
0.684004910 0.174477790 0.155754660
0.762925780 0.594542980 0.105619550
0.433852950 0.174295160 0.101207010
0.684097940 0.175663300 0.654262520
0.440257960 0.752340580 0.650380270
0.444199130 0.688800180 0.645084470
0.786927420 0.680467840 0.720396360
0.264923890 0.682154220 0.392516440
0.544017770 0.679663600 0.882322630
0.140638300 0.662576580 0.586304030
0.436258460 0.790976720 0.660662820
0.553680770 0.658546300 0.454055110
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)
0.84955626 0.30799897 0.06251009
0.85020189 0.38532388 0.44431699
0.09950977 0.30766993 0.19249291
0.09960791 0.38362585 0.31771062
0.85997254 0.54286601 0.43973925
0.10372573 0.53783469 0.30503921
0.84755336 0.45906756 0.06656694
0.84590744 0.23002532 0.44222854
0.09941959 0.45869685 0.19238813
0.09565776 0.22923147 0.31363124
0.34993370 0.65941238 0.51805205
0.85014977 0.30825838 0.56513493
0.84944206 0.38469307 0.93894480
0.09983834 0.30962101 0.69470392
0.10058807 0.38826906 0.81316092
0.85248312 0.53756015 0.95102064
0.10367112 0.54307338 0.82075115
0.85121571 0.46441249 0.56010157
0.84595636 0.22931615 0.94255530
0.10127830 0.46664622 0.69030402
0.09615043 0.23051758 0.81492037
0.34960487 0.30801298 0.06261933
0.35013484 0.38501823 0.44346763
0.59963716 0.30821598 0.19244985
0.60070739 0.38411301 0.31816050
0.35194874 0.54121066 0.43537953
0.60709681 0.54193466 0.31185676
0.35396639 0.45893477 0.06898373
0.34550870 0.22968750 0.44207942
0.60252371 0.46112766 0.19936860
0.59579186 0.22977309 0.31386993
0.34909984 0.30795542 0.56478317
0.35119792 0.38489600 0.93973747
0.59946189 0.30875673 0.69355806
0.60018895 0.38687637 0.81218314
0.35399298 0.53713788 0.95350693
0.60099211 0.54166142 0.81875802
0.35161293 0.46404402 0.56031814
0.34620197 0.22931039 0.94268732
0.60150236 0.46500568 0.69078985
0.59599354 0.23002040 0.81460087
0.59003776 0.66277311 0.74411464
0.33602735 0.59248300 0.52305574
0.11311261 0.58948060 0.20841682
0.33485986 0.17811742 0.54030553
0.08456461 0.17749164 0.21591395
0.36389194 0.58946564 0.04674832
0.10933523 0.60443776 0.78115508
0.33485527 0.17781541 0.04105815
0.08497060 0.17999849 0.71382896
0.87437179 0.59102869 0.53989009
0.61669593 0.59147307 0.20995446
0.83460303 0.17856998 0.54073868
0.58503143 0.17812544 0.21588206
0.86148553 0.59011157 0.04382059
0.59603669 0.59712070 0.74373411
0.83486778 0.17781224 0.04089390
0.58475171 0.17923054 0.71427274
0.01291349 0.59437810 0.14899937
0.93374833 0.17533279 0.60098292
0.18357161 0.17393308 0.15579717
0.26355810 0.59415270 0.10685617
0.10883292 0.62621438 0.70375776
0.93387603 0.17412704 0.10099076
0.18454778 0.17609717 0.65412624
0.95177417 0.62201110 0.53306817
0.51507766 0.59560564 0.15133007
0.43387403 0.17472850 0.60056124
0.68400491 0.17447779 0.15575466
0.76292578 0.59454298 0.10561955
0.43385295 0.17429516 0.10120701
0.68409794 0.17566330 0.65426252
0.44025796 0.75234058 0.65038027
0.44419913 0.68880018 0.64508447
0.78692742 0.68046784 0.72039636
0.26492389 0.68215422 0.39251644
0.54401777 0.67966360 0.88232263
0.14063830 0.66257658 0.58630403
0.43625846 0.79097672 0.66066282
0.55368077 0.65854630 0.45405511
position of ions in cartesian coordinates (Angst):
6.51023458 7.80044351 0.67743810
6.51518210 9.75878965 4.81517874
0.76255332 7.79211018 2.08609571
0.76330538 9.71578500 3.44311259
6.59005557 13.74873314 4.76556858
0.79486064 13.62130893 3.30578923
6.49488615 11.62643684 0.72140324
6.48227330 5.82566726 4.79254567
0.76186226 11.61704816 2.08496019
0.73303498 5.80556206 3.39890329
2.68157694 16.70040982 5.61426476
6.51478270 7.80701338 6.12451417
6.50935945 9.74281363 10.17558892
0.76507118 7.84152362 7.52868700
0.77081644 9.83337987 8.81243631
6.53266340 13.61435587 10.30645794
0.79444216 13.75398504 8.89469361
6.52295111 11.76180360 6.06996634
6.48264818 5.80770668 10.21471685
0.77610574 11.81837550 7.48100414
0.73681036 5.83813433 8.83150393
2.67905708 7.80079833 0.67862196
2.68311829 9.75104870 4.80597401
4.59507952 7.80593955 2.08562906
4.60328080 9.72812291 3.44798806
2.69701839 13.70680942 4.71832117
4.65224356 13.72514559 3.37967279
2.71247984 11.62307377 0.74759462
2.64766772 5.81711156 4.79092962
4.61719944 11.67861134 2.16060935
4.56561260 5.81927923 3.40149004
2.67518698 7.79934056 6.12070206
2.69126478 9.74795308 10.18417929
4.59373641 7.81963470 7.51626902
4.59930794 9.79810832 8.80183986
2.71268361 13.60366138 10.33340251
4.60546264 13.71822546 8.87309354
2.69444504 11.75247166 6.07231337
2.65298032 5.80756080 10.21614759
4.60937273 11.77682685 7.48626921
4.56715810 5.82554265 8.82804142
4.52151836 16.78552434 8.06416382
2.57501119 15.00534295 5.66849105
0.86679324 14.92930357 2.25866727
2.56606459 4.51103740 5.85543151
0.64802706 4.49518877 2.33991561
2.78854033 14.92892469 0.50662370
0.83784680 15.30811160 8.46558070
2.56602942 4.50338864 0.44495785
0.65113820 4.55867776 7.73595004
6.70039846 14.96851081 5.85092928
4.72580258 14.97976527 2.27533107
6.39564648 4.52249903 5.86012567
4.48315435 4.51124052 2.33957001
6.60164976 14.94528364 0.47489513
4.56748876 15.12279827 8.06003992
6.39767528 4.50330835 0.44317783
4.48101083 4.53922850 7.74075939
0.09895737 15.05333864 1.61474491
7.15540683 4.44051331 6.51300816
1.40672760 4.40506397 1.68841444
2.01967208 15.04763011 1.15802810
0.83399755 15.85963063 7.62680582
7.15638541 4.40997624 1.09446312
1.41420809 4.45987215 7.08893614
7.29354064 15.75317752 5.77699836
3.94709162 15.08442756 1.64000331
3.32482008 4.42520894 6.50843830
5.24159803 4.41885941 1.68795375
5.84637654 15.05751442 1.14462652
3.32465854 4.41423408 1.09680668
5.24231092 4.44888387 7.09041304
3.37374077 19.05392800 7.04834008
3.40394235 17.44469112 6.99094812
6.03030351 17.23366461 7.80712266
2.03013826 17.27637421 4.25380271
4.16886257 17.21329627 9.56195975
1.07772536 16.78054698 6.35392921
3.34309220 20.03243461 7.15977475
4.24291111 16.67847530 4.92071328
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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 2357
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2097369E+04 (-0.1161182E+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 = 24157.15287930
-Hartree energ DENC = -38330.92447815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29096745
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00067164
eigenvalues EBANDS = -539.23863272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.36876041 eV
energy without entropy = 2097.36808877 energy(sigma->0) = 2097.36853653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240167E+04 (-0.2150339E+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 = 24157.15287930
-Hartree energ DENC = -38330.92447815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29096745
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01611285
eigenvalues EBANDS = -2779.42119360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.79835925 eV
energy without entropy = -142.81447210 energy(sigma->0) = -142.80373020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3236628E+03 (-0.3203287E+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 = 24157.15287930
-Hartree energ DENC = -38330.92447815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29096745
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01480626
eigenvalues EBANDS = -3103.05306515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.46114991 eV
energy without entropy = -466.44634365 energy(sigma->0) = -466.45621449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1277155E+02 (-0.1272202E+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 = 24157.15287930
-Hartree energ DENC = -38330.92447815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29096745
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01599213
eigenvalues EBANDS = -3115.82342519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.23269583 eV
energy without entropy = -479.21670370 energy(sigma->0) = -479.22736512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4598518E+00 (-0.4596049E+00)
number of electron 325.9999812 magnetization
augmentation part 12.2085589 magnetization
Broyden mixing:
rms(total) = 0.42759E+01 rms(broyden)= 0.42726E+01
rms(prec ) = 0.44592E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38330.92447815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29096745
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01602559
eigenvalues EBANDS = -3116.28324355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.69254764 eV
energy without entropy = -479.67652205 energy(sigma->0) = -479.68720578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3254205E+02 (-0.1428753E+02)
number of electron 325.9999846 magnetization
augmentation part 9.4475186 magnetization
Broyden mixing:
rms(total) = 0.27127E+01 rms(broyden)= 0.27107E+01
rms(prec ) = 0.27732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9092
0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38736.47081430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53173585
PAW double counting = 19912.25091583 -19243.27793628
entropy T*S EENTRO = 0.00977265
eigenvalues EBANDS = -2698.22892407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15049682 eV
energy without entropy = -447.16026946 energy(sigma->0) = -447.15375437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1879336E+01 (-0.7400490E+01)
number of electron 325.9999856 magnetization
augmentation part 9.1101141 magnetization
Broyden mixing:
rms(total) = 0.13648E+01 rms(broyden)= 0.13630E+01
rms(prec ) = 0.14316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9959
1.1986 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38791.36350619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.54216559
PAW double counting = 26913.80389891 -26244.86172938
entropy T*S EENTRO = -0.01449532
eigenvalues EBANDS = -2649.17091961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.02983250 eV
energy without entropy = -449.01533718 energy(sigma->0) = -449.02500073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.2759733E+01 (-0.8052863E+00)
number of electron 325.9999851 magnetization
augmentation part 9.0807728 magnetization
Broyden mixing:
rms(total) = 0.87412E+00 rms(broyden)= 0.87230E+00
rms(prec ) = 0.92968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0490
1.4502 1.1639 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38799.63622966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.11010154
PAW double counting = 30862.48052776 -30193.13331086
entropy T*S EENTRO = -0.02190215
eigenvalues EBANDS = -2641.10403916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27009903 eV
energy without entropy = -446.24819688 energy(sigma->0) = -446.26279831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5642959E+00 (-0.1573451E+01)
number of electron 325.9999852 magnetization
augmentation part 9.4158915 magnetization
Broyden mixing:
rms(total) = 0.49356E+00 rms(broyden)= 0.49047E+00
rms(prec ) = 0.57142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
2.1927 0.9662 0.9662 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38818.67912540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75387083
PAW double counting = 33177.98887159 -32508.51340933
entropy T*S EENTRO = -0.00672685
eigenvalues EBANDS = -2624.41262929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.83439493 eV
energy without entropy = -446.82766809 energy(sigma->0) = -446.83215265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.8533358E+00 (-0.6521352E-01)
number of electron 325.9999849 magnetization
augmentation part 9.2075905 magnetization
Broyden mixing:
rms(total) = 0.30289E+00 rms(broyden)= 0.30051E+00
rms(prec ) = 0.33235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
2.2673 1.0727 1.0727 0.8536 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.82154218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56260640
PAW double counting = 35001.77934190 -34332.56038333
entropy T*S EENTRO = -0.05420279
eigenvalues EBANDS = -2598.92163261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98105910 eV
energy without entropy = -445.92685631 energy(sigma->0) = -445.96299150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9139905E-01 (-0.1987238E+00)
number of electron 325.9999854 magnetization
augmentation part 9.3205301 magnetization
Broyden mixing:
rms(total) = 0.38026E+00 rms(broyden)= 0.37800E+00
rms(prec ) = 0.44475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
2.2957 1.5101 0.9492 0.9492 0.5428 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38850.77602414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99659086
PAW double counting = 35064.59671064 -34395.32062046
entropy T*S EENTRO = -0.00007072
eigenvalues EBANDS = -2594.60379784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07245815 eV
energy without entropy = -446.07238743 energy(sigma->0) = -446.07243458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5367205E-01 (-0.2172746E+00)
number of electron 325.9999850 magnetization
augmentation part 9.1246784 magnetization
Broyden mixing:
rms(total) = 0.34522E+00 rms(broyden)= 0.34207E+00
rms(prec ) = 0.39024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.3186 2.3186 0.9497 0.9497 0.9450 0.5090 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38849.31328516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17786390
PAW double counting = 35045.55924467 -34376.24063465
entropy T*S EENTRO = -0.04264219
eigenvalues EBANDS = -2596.19408618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01878610 eV
energy without entropy = -445.97614392 energy(sigma->0) = -446.00457204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.4497658E-01 (-0.2070522E+00)
number of electron 325.9999853 magnetization
augmentation part 9.3358853 magnetization
Broyden mixing:
rms(total) = 0.39200E+00 rms(broyden)= 0.38944E+00
rms(prec ) = 0.45254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
2.3824 2.3824 0.9585 0.9585 0.9280 0.6406 0.4614 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38847.42098415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92424325
PAW double counting = 34728.40640184 -34058.93730503
entropy T*S EENTRO = -0.00523305
eigenvalues EBANDS = -2598.06563906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06376269 eV
energy without entropy = -446.05852963 energy(sigma->0) = -446.06201833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1142178E+00 (-0.2242805E-01)
number of electron 325.9999851 magnetization
augmentation part 9.2529139 magnetization
Broyden mixing:
rms(total) = 0.69932E-01 rms(broyden)= 0.67848E-01
rms(prec ) = 0.80106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
2.4715 2.4715 1.0570 0.9841 0.9841 0.6491 0.6491 0.4773 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38846.53812531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02055900
PAW double counting = 34729.96241126 -34060.49169211
entropy T*S EENTRO = -0.07349349
eigenvalues EBANDS = -2598.86395777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94954492 eV
energy without entropy = -445.87605143 energy(sigma->0) = -445.92504709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6304599E-02 (-0.3209220E-02)
number of electron 325.9999851 magnetization
augmentation part 9.2365272 magnetization
Broyden mixing:
rms(total) = 0.23052E-01 rms(broyden)= 0.21478E-01
rms(prec ) = 0.25159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
2.5856 2.5856 1.1536 0.8937 0.8937 0.7728 0.7728 0.6284 0.4793 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38846.53855465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04893299
PAW double counting = 34719.08635312 -34049.60742017
entropy T*S EENTRO = -0.07889817
eigenvalues EBANDS = -2598.90101615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95584952 eV
energy without entropy = -445.87695135 energy(sigma->0) = -445.92955013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2519018E-02 (-0.3574871E-03)
number of electron 325.9999851 magnetization
augmentation part 9.2356084 magnetization
Broyden mixing:
rms(total) = 0.10661E-01 rms(broyden)= 0.10582E-01
rms(prec ) = 0.14064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
2.8073 2.2684 1.7259 0.9796 0.9796 0.8833 0.6835 0.6835 0.6016 0.4700
0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38846.53562937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08527395
PAW double counting = 34681.01317458 -34011.52450773
entropy T*S EENTRO = -0.07843278
eigenvalues EBANDS = -2598.95300070
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95836854 eV
energy without entropy = -445.87993575 energy(sigma->0) = -445.93222428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2257839E-02 (-0.1716321E-03)
number of electron 325.9999851 magnetization
augmentation part 9.2267664 magnetization
Broyden mixing:
rms(total) = 0.24118E-01 rms(broyden)= 0.24048E-01
rms(prec ) = 0.28200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
2.9608 2.1898 2.1898 0.9432 0.9432 0.7664 0.7664 0.8115 0.6981 0.6216
0.4796 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38846.79134385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13274396
PAW double counting = 34684.40409829 -34014.92379898
entropy T*S EENTRO = -0.07881280
eigenvalues EBANDS = -2598.73826651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96062638 eV
energy without entropy = -445.88181357 energy(sigma->0) = -445.93435544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2026510E-02 (-0.1421988E-03)
number of electron 325.9999851 magnetization
augmentation part 9.2371399 magnetization
Broyden mixing:
rms(total) = 0.18124E-01 rms(broyden)= 0.17920E-01
rms(prec ) = 0.21651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
3.2077 2.3955 1.9328 1.3284 0.9054 0.9054 0.8404 0.8404 0.7684 0.7684
0.7001 0.4770 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38846.60766916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12853756
PAW double counting = 34667.83310195 -33998.35340892
entropy T*S EENTRO = -0.07878767
eigenvalues EBANDS = -2598.91918014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96265289 eV
energy without entropy = -445.88386522 energy(sigma->0) = -445.93639033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2608940E-02 (-0.1670008E-03)
number of electron 325.9999851 magnetization
augmentation part 9.2278887 magnetization
Broyden mixing:
rms(total) = 0.25654E-01 rms(broyden)= 0.25501E-01
rms(prec ) = 0.29344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
3.2419 2.4432 2.4432 1.3787 1.0265 1.0265 0.8894 0.8894 0.7540 0.7540
0.6380 0.6380 0.4799 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.95429959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11628645
PAW double counting = 34654.14963009 -33984.66702321
entropy T*S EENTRO = -0.07845826
eigenvalues EBANDS = -2599.56615081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96526183 eV
energy without entropy = -445.88680357 energy(sigma->0) = -445.93910907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1442612E-02 (-0.7491703E-04)
number of electron 325.9999851 magnetization
augmentation part 9.2347801 magnetization
Broyden mixing:
rms(total) = 0.46333E-02 rms(broyden)= 0.44605E-02
rms(prec ) = 0.52436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
3.7312 2.5254 2.3651 1.9960 0.9593 0.9593 1.0418 1.0418 0.7439 0.7439
0.2912 0.6993 0.6993 0.4789 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.84659283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11654437
PAW double counting = 34661.11914298 -33991.63725837
entropy T*S EENTRO = -0.07829060
eigenvalues EBANDS = -2599.67500349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96670444 eV
energy without entropy = -445.88841384 energy(sigma->0) = -445.94060757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1277095E-02 (-0.4691480E-04)
number of electron 325.9999851 magnetization
augmentation part 9.2354754 magnetization
Broyden mixing:
rms(total) = 0.36673E-02 rms(broyden)= 0.36375E-02
rms(prec ) = 0.41552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
4.4042 2.8137 2.3615 1.5488 1.1708 1.1708 0.9845 0.9845 0.7559 0.7559
0.2912 0.7861 0.7861 0.4790 0.6378 0.6378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.72685293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11935298
PAW double counting = 34661.28777101 -33991.80474824
entropy T*S EENTRO = -0.07838153
eigenvalues EBANDS = -2599.79987634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96798153 eV
energy without entropy = -445.88960001 energy(sigma->0) = -445.94185436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5900782E-03 (-0.2230066E-04)
number of electron 325.9999851 magnetization
augmentation part 9.2370827 magnetization
Broyden mixing:
rms(total) = 0.13457E-01 rms(broyden)= 0.13425E-01
rms(prec ) = 0.15437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
4.8018 2.8195 2.4226 1.5594 1.1827 1.1827 0.9652 0.9652 0.2912 0.8467
0.8467 0.7779 0.7779 0.4791 0.6954 0.6954 0.6450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.75580380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12261565
PAW double counting = 34664.72959452 -33995.24926625
entropy T*S EENTRO = -0.07851272
eigenvalues EBANDS = -2599.77195252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96857161 eV
energy without entropy = -445.89005889 energy(sigma->0) = -445.94240071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1371679E-03 (-0.1597652E-04)
number of electron 325.9999851 magnetization
augmentation part 9.2336337 magnetization
Broyden mixing:
rms(total) = 0.17114E-02 rms(broyden)= 0.14623E-02
rms(prec ) = 0.17163E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
5.7154 2.9342 2.2353 1.7645 1.7645 1.1121 1.1121 0.9333 0.9333 0.9302
0.9302 0.7725 0.7725 0.2912 0.4792 0.6862 0.6862 0.6186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.64317058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12085855
PAW double counting = 34665.65307353 -33996.17215637
entropy T*S EENTRO = -0.07862644
eigenvalues EBANDS = -2599.88344097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96870878 eV
energy without entropy = -445.89008234 energy(sigma->0) = -445.94249996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2866093E-03 (-0.6277250E-05)
number of electron 325.9999851 magnetization
augmentation part 9.2353773 magnetization
Broyden mixing:
rms(total) = 0.39809E-02 rms(broyden)= 0.39756E-02
rms(prec ) = 0.46161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
6.4036 3.1247 2.4565 2.0331 1.5933 1.1017 1.1017 1.0332 1.0332 1.0236
0.8943 0.8943 0.7772 0.7772 0.2912 0.4792 0.6971 0.6971 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.56756739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11647450
PAW double counting = 34665.23669809 -33995.75503087
entropy T*S EENTRO = -0.07860324
eigenvalues EBANDS = -2599.95571999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96899539 eV
energy without entropy = -445.89039215 energy(sigma->0) = -445.94279431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1620173E-03 (-0.4725773E-05)
number of electron 325.9999851 magnetization
augmentation part 9.2331147 magnetization
Broyden mixing:
rms(total) = 0.40922E-02 rms(broyden)= 0.40518E-02
rms(prec ) = 0.47070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
7.0500 3.0822 2.4928 2.4928 1.3504 1.3504 1.1334 1.1334 0.9504 0.9504
0.8678 0.8678 0.7761 0.7761 0.2912 0.4792 0.7885 0.6823 0.6823 0.6009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.56844275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11988019
PAW double counting = 34667.46215653 -33997.98150171
entropy T*S EENTRO = -0.07859936
eigenvalues EBANDS = -2599.95740381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96915740 eV
energy without entropy = -445.89055805 energy(sigma->0) = -445.94295762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4340525E-04 (-0.7894557E-06)
number of electron 325.9999851 magnetization
augmentation part 9.2337077 magnetization
Broyden mixing:
rms(total) = 0.16676E-02 rms(broyden)= 0.16658E-02
rms(prec ) = 0.19371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
7.1557 3.1764 2.5121 2.5121 1.2190 1.2190 1.2711 1.2711 1.0036 1.0036
0.2912 0.7883 0.7883 0.8098 0.8098 0.9057 0.9057 0.4792 0.6866 0.6866
0.6056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.55982888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11931634
PAW double counting = 34666.77114183 -33997.29017932
entropy T*S EENTRO = -0.07859070
eigenvalues EBANDS = -2599.96581359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96920081 eV
energy without entropy = -445.89061011 energy(sigma->0) = -445.94300391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2887766E-04 (-0.4190320E-06)
number of electron 325.9999851 magnetization
augmentation part 9.2342733 magnetization
Broyden mixing:
rms(total) = 0.44251E-03 rms(broyden)= 0.40929E-03
rms(prec ) = 0.46736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
7.4783 2.9631 2.9631 2.3730 1.8677 1.4715 1.4715 1.1775 1.1775 0.9970
0.9970 0.2912 0.7896 0.7896 0.8102 0.8102 0.8793 0.8793 0.4792 0.6740
0.6740 0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.56015382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11922753
PAW double counting = 34666.95928442 -33997.47829761
entropy T*S EENTRO = -0.07859642
eigenvalues EBANDS = -2599.96544730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96922969 eV
energy without entropy = -445.89063327 energy(sigma->0) = -445.94303088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3615299E-04 (-0.1717736E-06)
number of electron 325.9999851 magnetization
augmentation part 9.2341414 magnetization
Broyden mixing:
rms(total) = 0.14609E-03 rms(broyden)= 0.14601E-03
rms(prec ) = 0.18065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
7.6758 3.8945 3.0021 2.3047 2.3047 1.1766 1.1766 1.2994 1.2994 0.2912
0.9691 0.9691 0.9390 0.9390 0.9358 0.7855 0.7855 0.8134 0.8134 0.4792
0.6764 0.6764 0.6044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.55287917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11952919
PAW double counting = 34666.72268217 -33997.24192239
entropy T*S EENTRO = -0.07860264
eigenvalues EBANDS = -2599.97282651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96926584 eV
energy without entropy = -445.89066320 energy(sigma->0) = -445.94306496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1506611E-04 (-0.8452954E-07)
number of electron 325.9999851 magnetization
augmentation part 9.2341137 magnetization
Broyden mixing:
rms(total) = 0.24529E-03 rms(broyden)= 0.24505E-03
rms(prec ) = 0.28496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
7.7040 3.9102 3.0974 2.3225 2.3225 1.1751 1.1751 1.2574 1.2574 1.0806
1.0806 1.0200 1.0200 0.2912 0.7876 0.7876 0.8043 0.8043 0.4792 0.8592
0.7753 0.6721 0.6721 0.6044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.54555949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11931068
PAW double counting = 34666.76769861 -33997.28694019
entropy T*S EENTRO = -0.07859357
eigenvalues EBANDS = -2599.97995046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96928091 eV
energy without entropy = -445.89068733 energy(sigma->0) = -445.94308305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3387719E-05 (-0.3007096E-07)
number of electron 325.9999851 magnetization
augmentation part 9.2341137 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24157.15287930
-Hartree energ DENC = -38845.54099029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11912214
PAW double counting = 34666.61594166 -33997.13508751
entropy T*S EENTRO = -0.07859321
eigenvalues EBANDS = -2599.98443060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96928429 eV
energy without entropy = -445.89069109 energy(sigma->0) = -445.94308656
--------------------------------------------------------------------------------------------------------
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 -89.9318 2 -89.9384 3 -89.9261 4 -89.9177 5 -90.0711
6 -90.0818 7 -89.8095 8 -90.2784 9 -89.8023 10 -90.2704
11 -89.7690 12 -89.9005 13 -89.9375 14 -89.9289 15 -90.0234
16 -90.2346 17 -90.1995 18 -89.9157 19 -90.2619 20 -89.9793
21 -90.2774 22 -89.9321 23 -89.9455 24 -89.9317 25 -89.9081
26 -89.9874 27 -90.1466 28 -89.8105 29 -90.2801 30 -89.8330
31 -90.2736 32 -89.9016 33 -89.9466 34 -89.9116 35 -89.9844
36 -90.2131 37 -90.3187 38 -89.9168 39 -90.2632 40 -89.9741
41 -90.2743 42 -90.0330 43 -76.0729 44 -76.8482 45 -77.0492
46 -77.0499 47 -76.8080 48 -76.2682 49 -77.0518 50 -77.0586
51 -76.3729 52 -76.8245 53 -77.0432 54 -77.0502 55 -76.8437
56 -76.5659 57 -77.0521 58 -77.0472 59 -40.0439 60 -40.3578
61 -40.3862 62 -39.9274 63 -39.3844 64 -40.3828 65 -40.3609
66 -39.9379 67 -39.9955 68 -40.3680 69 -40.3831 70 -39.9422
71 -40.3851 72 -40.3539 73 -37.3755 74 -67.9153 75 -80.2323
76 -79.5147 77 -80.2446 78 -79.7283 79 -77.7253 80 -79.1230
E-fermi : -0.9575 XC(G=0): -5.5298 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6768 2.00000
2 -24.1675 2.00000
3 -24.1009 2.00000
4 -23.4053 2.00000
5 -22.9071 2.00000
6 -21.9507 2.00000
7 -21.7891 2.00000
8 -21.7457 2.00000
9 -21.6718 2.00000
10 -21.2600 2.00000
11 -21.2587 2.00000
12 -21.2570 2.00000
13 -21.2527 2.00000
14 -21.0890 2.00000
15 -21.0499 2.00000
16 -20.8212 2.00000
17 -20.7611 2.00000
18 -20.6299 2.00000
19 -20.5657 2.00000
20 -20.4928 2.00000
21 -20.3615 2.00000
22 -20.0814 2.00000
23 -14.8965 2.00000
24 -12.4405 2.00000
25 -11.7467 2.00000
26 -11.4366 2.00000
27 -11.3681 2.00000
28 -11.0054 2.00000
29 -10.9482 2.00000
30 -10.8153 2.00000
31 -10.6359 2.00000
32 -10.4861 2.00000
33 -10.4781 2.00000
34 -10.3680 2.00000
35 -10.3556 2.00000
36 -10.2369 2.00000
37 -10.1775 2.00000
38 -10.1328 2.00000
39 -10.1168 2.00000
40 -10.0691 2.00000
41 -9.7424 2.00000
42 -9.7219 2.00000
43 -9.6915 2.00000
44 -9.6336 2.00000
45 -9.5584 2.00000
46 -9.3685 2.00000
47 -9.2782 2.00000
48 -9.2391 2.00000
49 -9.1129 2.00000
50 -8.9057 2.00000
51 -8.8925 2.00000
52 -8.7453 2.00000
53 -8.6995 2.00000
54 -8.5424 2.00000
55 -8.3516 2.00000
56 -8.1544 2.00000
57 -7.9277 2.00000
58 -7.8949 2.00000
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60 -7.7776 2.00000
61 -7.7192 2.00000
62 -7.6369 2.00000
63 -7.4987 2.00000
64 -7.3042 2.00000
65 -7.1881 2.00000
66 -7.0791 2.00000
67 -7.0321 2.00000
68 -6.9883 2.00000
69 -6.9238 2.00000
70 -6.9191 2.00000
71 -6.8278 2.00000
72 -6.6951 2.00000
73 -6.5890 2.00000
74 -6.5363 2.00000
75 -6.3639 2.00000
76 -6.3335 2.00000
77 -6.2876 2.00000
78 -6.2672 2.00000
79 -6.1312 2.00000
80 -5.9281 2.00000
81 -5.9046 2.00000
82 -5.8824 2.00000
83 -5.7943 2.00000
84 -5.7743 2.00000
85 -5.6535 2.00000
86 -5.5904 2.00000
87 -5.5568 2.00000
88 -5.5148 2.00000
89 -5.4840 2.00000
90 -5.1955 2.00000
91 -5.1391 2.00000
92 -5.0986 2.00000
93 -5.0812 2.00000
94 -5.0712 2.00000
95 -5.0609 2.00000
96 -4.9936 2.00000
97 -4.9418 2.00000
98 -4.8531 2.00000
99 -4.8239 2.00000
100 -4.8030 2.00000
101 -4.7807 2.00000
102 -4.7364 2.00000
103 -4.7211 2.00000
104 -4.6770 2.00000
105 -4.6709 2.00000
106 -4.6190 2.00000
107 -4.5816 2.00000
108 -4.5282 2.00000
109 -4.5011 2.00000
110 -4.4846 2.00000
111 -4.4436 2.00000
112 -4.3052 2.00000
113 -4.2874 2.00000
114 -4.2165 2.00000
115 -4.1988 2.00000
116 -4.1843 2.00000
117 -4.1381 2.00000
118 -4.1231 2.00000
119 -4.0741 2.00000
120 -4.0037 2.00000
121 -3.9640 2.00000
122 -3.8902 2.00000
123 -3.8324 2.00000
124 -3.7959 2.00000
125 -3.7317 2.00000
126 -3.6985 2.00000
127 -3.6155 2.00000
128 -3.6064 2.00000
129 -3.5668 2.00000
130 -3.5591 2.00000
131 -3.5374 2.00000
132 -3.4705 2.00000
133 -3.4076 2.00000
134 -3.2956 2.00000
135 -3.2318 2.00000
136 -3.2306 2.00000
137 -2.9678 2.00000
138 -2.6844 2.00000
139 -2.6765 2.00000
140 -2.6127 2.00000
141 -2.5064 2.00000
142 -2.4304 2.00000
143 -2.4142 2.00000
144 -2.3761 2.00000
145 -2.3700 2.00000
146 -2.3216 2.00000
147 -2.3018 2.00000
148 -2.2899 2.00000
149 -2.2630 2.00000
150 -2.1547 2.00000
151 -2.0821 2.00000
152 -2.0434 2.00000
153 -2.0291 2.00000
154 -1.9645 2.00000
155 -1.9254 2.00000
156 -1.9121 2.00000
157 -1.8484 2.00000
158 -1.7439 2.00000
159 -1.6555 2.00001
160 -1.5214 2.00049
161 -1.0945 1.90925
162 -0.9979 1.33421
163 -0.9801 1.19024
164 -0.6591 -0.05600
165 0.2287 -0.00000
166 0.5559 -0.00000
167 0.5628 -0.00000
168 0.6214 -0.00000
169 0.6230 -0.00000
170 0.6310 -0.00000
171 0.8099 -0.00000
172 0.8429 -0.00000
173 0.8899 -0.00000
174 0.9051 -0.00000
175 0.9978 -0.00000
176 1.0970 -0.00000
177 1.1488 -0.00000
178 1.2851 -0.00000
179 1.5312 -0.00000
180 1.5402 -0.00000
181 1.6345 -0.00000
182 1.6509 -0.00000
183 1.9818 -0.00000
184 1.9950 -0.00000
185 2.0526 -0.00000
186 2.1369 -0.00000
187 2.1921 -0.00000
188 2.2329 -0.00000
189 2.3186 -0.00000
190 2.3536 -0.00000
191 2.3850 -0.00000
192 2.4024 -0.00000
193 2.4578 -0.00000
194 2.4914 -0.00000
195 2.5476 -0.00000
196 2.7086 -0.00000
197 2.7251 -0.00000
198 2.7743 -0.00000
199 2.9197 -0.00000
200 2.9966 -0.00000
201 3.0939 -0.00000
202 3.1024 -0.00000
203 3.1111 -0.00000
204 3.1456 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6758 2.00000
2 -24.1665 2.00000
3 -24.1009 2.00000
4 -23.4058 2.00000
5 -22.9057 2.00000
6 -21.9497 2.00000
7 -21.6332 2.00000
8 -21.6300 2.00000
9 -21.5996 2.00000
10 -21.5970 2.00000
11 -21.5046 2.00000
12 -21.4842 2.00000
13 -20.9417 2.00000
14 -20.9389 2.00000
15 -20.9027 2.00000
16 -20.8992 2.00000
17 -20.6689 2.00000
18 -20.6544 2.00000
19 -20.6265 2.00000
20 -20.5527 2.00000
21 -20.3659 2.00000
22 -20.0815 2.00000
23 -14.8955 2.00000
24 -11.9129 2.00000
25 -11.9041 2.00000
26 -11.2691 2.00000
27 -11.2545 2.00000
28 -11.0269 2.00000
29 -11.0177 2.00000
30 -10.9056 2.00000
31 -10.8973 2.00000
32 -10.7232 2.00000
33 -10.7036 2.00000
34 -10.5901 2.00000
35 -10.5568 2.00000
36 -10.3774 2.00000
37 -10.3697 2.00000
38 -10.3403 2.00000
39 -10.3286 2.00000
40 -9.7825 2.00000
41 -9.7560 2.00000
42 -9.6502 2.00000
43 -9.6362 2.00000
44 -9.5953 2.00000
45 -9.4763 2.00000
46 -9.4705 2.00000
47 -9.4326 2.00000
48 -9.3554 2.00000
49 -9.2750 2.00000
50 -8.7496 2.00000
51 -8.7125 2.00000
52 -8.5840 2.00000
53 -8.5434 2.00000
54 -8.5235 2.00000
55 -8.4393 2.00000
56 -8.2737 2.00000
57 -8.0997 2.00000
58 -7.7204 2.00000
59 -7.6545 2.00000
60 -7.6187 2.00000
61 -7.6038 2.00000
62 -7.5166 2.00000
63 -7.4089 2.00000
64 -7.2797 2.00000
65 -7.0292 2.00000
66 -6.9473 2.00000
67 -6.8431 2.00000
68 -6.7586 2.00000
69 -6.7237 2.00000
70 -6.5973 2.00000
71 -6.5064 2.00000
72 -6.4166 2.00000
73 -6.3178 2.00000
74 -6.2009 2.00000
75 -6.1144 2.00000
76 -6.0533 2.00000
77 -6.0268 2.00000
78 -5.9971 2.00000
79 -5.8814 2.00000
80 -5.8457 2.00000
81 -5.8454 2.00000
82 -5.7006 2.00000
83 -5.6375 2.00000
84 -5.5396 2.00000
85 -5.5356 2.00000
86 -5.4559 2.00000
87 -5.4505 2.00000
88 -5.4262 2.00000
89 -5.3713 2.00000
90 -5.3195 2.00000
91 -5.2995 2.00000
92 -5.2502 2.00000
93 -5.1975 2.00000
94 -5.1517 2.00000
95 -5.1080 2.00000
96 -5.0601 2.00000
97 -5.0385 2.00000
98 -5.0156 2.00000
99 -4.9753 2.00000
100 -4.9577 2.00000
101 -4.8865 2.00000
102 -4.8154 2.00000
103 -4.7721 2.00000
104 -4.7393 2.00000
105 -4.6393 2.00000
106 -4.6119 2.00000
107 -4.5942 2.00000
108 -4.5688 2.00000
109 -4.5362 2.00000
110 -4.4676 2.00000
111 -4.4442 2.00000
112 -4.3994 2.00000
113 -4.3705 2.00000
114 -4.3282 2.00000
115 -4.2735 2.00000
116 -4.2261 2.00000
117 -4.2048 2.00000
118 -4.1380 2.00000
119 -4.1201 2.00000
120 -4.0527 2.00000
121 -4.0224 2.00000
122 -3.9888 2.00000
123 -3.9545 2.00000
124 -3.9252 2.00000
125 -3.8758 2.00000
126 -3.8331 2.00000
127 -3.8107 2.00000
128 -3.7574 2.00000
129 -3.6891 2.00000
130 -3.6166 2.00000
131 -3.4502 2.00000
132 -3.4140 2.00000
133 -3.3831 2.00000
134 -3.3708 2.00000
135 -3.3156 2.00000
136 -3.3033 2.00000
137 -3.2440 2.00000
138 -3.1761 2.00000
139 -3.1376 2.00000
140 -3.1067 2.00000
141 -3.0618 2.00000
142 -2.9883 2.00000
143 -2.9592 2.00000
144 -2.9180 2.00000
145 -2.6380 2.00000
146 -2.5522 2.00000
147 -2.4143 2.00000
148 -2.4096 2.00000
149 -2.2990 2.00000
150 -2.2818 2.00000
151 -2.2138 2.00000
152 -2.2113 2.00000
153 -2.1212 2.00000
154 -2.1113 2.00000
155 -1.9949 2.00000
156 -1.9643 2.00000
157 -1.9410 2.00000
158 -1.9277 2.00000
159 -1.8908 2.00000
160 -1.8613 2.00000
161 -1.8005 2.00000
162 -1.7365 2.00000
163 -1.6605 2.00001
164 -0.9845 1.22658
165 0.3109 -0.00000
166 0.3257 -0.00000
167 0.7655 -0.00000
168 0.7749 -0.00000
169 1.4364 -0.00000
170 1.4906 -0.00000
171 1.5474 -0.00000
172 1.5585 -0.00000
173 1.5746 -0.00000
174 1.5889 -0.00000
175 1.7040 -0.00000
176 1.7151 -0.00000
177 1.8824 -0.00000
178 1.9115 -0.00000
179 2.1226 -0.00000
180 2.1531 -0.00000
181 2.1605 -0.00000
182 2.1858 -0.00000
183 2.2801 -0.00000
184 2.2908 -0.00000
185 2.2987 -0.00000
186 2.3269 -0.00000
187 2.3398 -0.00000
188 2.3656 -0.00000
189 2.5032 -0.00000
190 2.5339 -0.00000
191 2.5574 -0.00000
192 2.5927 -0.00000
193 2.7217 -0.00000
194 2.7707 -0.00000
195 3.2237 -0.00000
196 3.2399 -0.00000
197 3.3281 -0.00000
198 3.3663 -0.00000
199 3.4033 -0.00000
200 3.4169 -0.00000
201 3.4646 -0.00000
202 3.4708 -0.00000
203 3.5536 -0.00000
204 3.6099 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6763 2.00000
2 -24.1671 2.00000
3 -24.1005 2.00000
4 -23.4049 2.00000
5 -22.9065 2.00000
6 -21.9502 2.00000
7 -21.7724 2.00000
8 -21.7633 2.00000
9 -21.6715 2.00000
10 -21.2591 2.00000
11 -21.2588 2.00000
12 -21.2573 2.00000
13 -21.2529 2.00000
14 -21.0889 2.00000
15 -21.0498 2.00000
16 -20.7978 2.00000
17 -20.7828 2.00000
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19 -20.5587 2.00000
20 -20.4916 2.00000
21 -20.3630 2.00000
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25 -12.1560 2.00000
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35 -10.2407 2.00000
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100 -4.8688 2.00000
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102 -4.7529 2.00000
103 -4.6995 2.00000
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105 -4.6387 2.00000
106 -4.6067 2.00000
107 -4.5777 2.00000
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110 -4.4390 2.00000
111 -4.4219 2.00000
112 -4.3429 2.00000
113 -4.3156 2.00000
114 -4.2432 2.00000
115 -4.1484 2.00000
116 -4.1205 2.00000
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118 -4.0206 2.00000
119 -3.9480 2.00000
120 -3.9278 2.00000
121 -3.8359 2.00000
122 -3.7420 2.00000
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124 -3.6838 2.00000
125 -3.6193 2.00000
126 -3.5464 2.00000
127 -3.5200 2.00000
128 -3.5076 2.00000
129 -3.4925 2.00000
130 -3.4916 2.00000
131 -3.4079 2.00000
132 -3.3908 2.00000
133 -3.2857 2.00000
134 -3.2150 2.00000
135 -3.2076 2.00000
136 -3.0510 2.00000
137 -3.0208 2.00000
138 -2.9895 2.00000
139 -2.8993 2.00000
140 -2.8133 2.00000
141 -2.7676 2.00000
142 -2.7496 2.00000
143 -2.6908 2.00000
144 -2.6395 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30355.35067-36107.04701 29908.78343 37.65595 94.85852 -0.74928
Hartree 34755.32927-29728.62175 33818.84543 1.42525 88.85126 12.64905
E(xc) -1328.24336 -1329.81048 -1327.59763 0.26765 -0.12425 -0.25390
Local -69368.39518 61568.38174-67948.99735 -38.44053 -188.40600 -19.64767
n-local 889.09632 907.76327 908.31233 -1.33315 0.70186 4.17001
augment -22.39055 -20.66964 -24.13609 -0.07066 0.02026 0.86611
Kinetic 4567.28541 4546.59598 4503.09734 -0.24003 4.11825 2.25109
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4107698 -18.8512374 -17.1358938 -0.7355176 0.0199067 -0.7146026
in kB -5.6452072 -14.3600657 -13.0533904 -0.5602858 0.0151641 -0.5443537
external PRESSURE = -11.0195544 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.406E+02 -.883E+02 0.312E+02 -.458E+02 0.894E+02 -.357E+02 0.513E+01 -.110E+01 0.443E+01 0.780E-05 0.144E-03 0.805E-05
-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.807E+00 -.468E+01 0.103E-04 -.192E-04 -.830E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.871E+00 0.470E+01 0.229E-04 -.136E-03 -.197E-04
0.399E+02 -.856E+02 -.277E+02 -.449E+02 0.867E+02 0.320E+02 0.496E+01 -.105E+01 -.432E+01 -.303E-04 0.164E-03 0.302E-04
0.939E+01 -.997E+02 0.171E+02 -.931E+01 0.104E+03 -.228E+02 0.521E-01 -.409E+01 0.577E+01 0.161E-03 0.434E-03 -.253E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.892E+00 -.469E+01 0.111E-04 -.131E-03 0.239E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.922E+00 0.463E+01 0.516E-05 -.198E-04 0.473E-05
-.244E+02 -.125E+03 0.247E+02 0.290E+02 0.131E+03 -.251E+02 -.463E+01 -.638E+01 0.368E+00 0.879E-05 0.317E-03 0.944E-04
0.379E+02 -.843E+02 0.309E+02 -.431E+02 0.853E+02 -.352E+02 0.520E+01 -.970E+00 0.436E+01 0.251E-04 0.169E-03 0.340E-04
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.528E+01 0.838E+00 -.469E+01 0.917E-05 -.252E-04 -.931E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.886E+00 0.470E+01 0.131E-04 -.136E-03 -.163E-04
0.327E+02 -.854E+02 -.319E+02 -.375E+02 0.864E+02 0.363E+02 0.484E+01 -.998E+00 -.440E+01 -.702E-04 0.150E-03 0.332E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.862E+00 -.470E+01 0.156E-04 -.136E-03 0.272E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.864E+00 0.465E+01 -.955E-06 -.203E-04 0.329E-05
0.135E+00 -.568E+02 0.642E+01 -.950E-02 0.504E+02 -.710E+01 -.197E+00 0.659E+01 0.779E+00 0.185E-04 -.672E-03 -.154E-04
0.252E+02 -.595E+03 -.566E+02 -.301E+02 0.608E+03 0.567E+02 0.493E+01 -.135E+02 -.438E-01 0.226E-03 0.528E-04 0.350E-03
-.207E+03 -.823E+03 -.543E+02 0.252E+03 0.837E+03 0.464E+02 -.447E+02 -.146E+02 0.781E+01 -.183E-02 0.125E-02 -.135E-02
0.123E+03 -.864E+03 0.339E+03 -.141E+03 0.881E+03 -.377E+03 0.176E+02 -.170E+02 0.380E+02 0.103E-02 0.762E-03 0.212E-02
0.444E+02 -.805E+03 -.325E+03 -.554E+02 0.819E+03 0.368E+03 0.110E+02 -.144E+02 -.438E+02 -.758E-03 0.943E-03 -.294E-02
0.189E+03 -.759E+03 -.346E+02 -.212E+03 0.769E+03 0.423E+02 0.231E+02 -.105E+02 -.770E+01 0.197E-02 0.199E-02 0.949E-03
0.132E+02 -.822E+03 -.265E+02 -.148E+02 0.867E+03 0.318E+02 0.164E+01 -.455E+02 -.526E+01 0.223E-04 -.214E-02 -.106E-03
-.237E+03 -.696E+03 0.232E+03 0.269E+03 0.698E+03 -.246E+03 -.318E+02 -.236E+01 0.141E+02 -.721E-03 0.212E-02 0.327E-02
-----------------------------------------------------------------------------------------------
-.802E+02 0.692E+02 0.396E+02 0.171E-12 0.227E-12 0.114E-12 0.802E+02 -.693E+02 -.396E+02 0.969E-05 0.224E-01 0.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51023 7.80044 0.67744 0.003281 -0.004864 -0.000139
6.51518 9.75879 4.81518 0.003922 -0.007424 0.003371
0.76255 7.79211 2.08610 0.002590 0.000493 0.003513
0.76331 9.71579 3.44311 0.009706 -0.002285 0.002935
6.59006 13.74873 4.76557 0.035172 0.031894 0.009147
0.79486 13.62131 3.30579 0.001824 0.005637 -0.020749
6.49489 11.62644 0.72140 0.024570 -0.006599 -0.014099
6.48227 5.82567 4.79255 0.002094 -0.000873 0.003331
0.76186 11.61705 2.08496 0.006284 0.009754 0.017099
0.73303 5.80556 3.39890 -0.000063 0.000458 -0.002033
2.68158 16.70041 5.61426 0.233327 -0.214502 -0.065598
6.51478 7.80701 6.12451 0.000951 -0.001992 0.001760
6.50936 9.74281 10.17559 0.007390 -0.007809 -0.007087
0.76507 7.84152 7.52869 0.005246 0.007193 -0.000722
0.77082 9.83338 8.81244 0.008725 0.013920 -0.016425
6.53266 13.61436 10.30646 -0.017082 0.016703 0.002665
0.79444 13.75399 8.89469 0.007312 0.150215 -0.038138
6.52295 11.76180 6.06997 0.001387 -0.009879 0.021084
6.48265 5.80771 10.21472 0.001790 0.000706 0.001282
0.77611 11.81838 7.48100 0.005940 0.012460 -0.006306
0.73681 5.83813 8.83150 0.002688 0.001651 0.002477
2.67906 7.80080 0.67862 -0.000699 0.001300 -0.000581
2.68312 9.75105 4.80597 -0.001822 0.031562 0.031115
4.59508 7.80594 2.08563 -0.000026 -0.005576 0.000686
4.60328 9.72812 3.44799 -0.007414 -0.001605 0.002821
2.69702 13.70681 4.71832 -0.006498 -0.017355 -0.019274
4.65224 13.72515 3.37967 0.052976 0.010362 -0.028097
2.71248 11.62307 0.74759 -0.007578 -0.009579 -0.006713
2.64767 5.81711 4.79093 0.001775 0.011326 0.004975
4.61720 11.67861 2.16061 0.005329 -0.008895 -0.015111
4.56561 5.81928 3.40149 0.002329 -0.003214 -0.000485
2.67519 7.79934 6.12070 0.001106 0.020036 -0.011625
2.69126 9.74795 10.18418 -0.004527 -0.006392 -0.001166
4.59374 7.81963 7.51627 -0.002377 -0.000445 0.000209
4.59931 9.79811 8.80184 -0.004561 -0.000569 0.003401
2.71268 13.60366 10.33340 0.010627 0.000324 0.000332
4.60546 13.71823 8.87309 0.003272 -0.025577 0.012281
2.69445 11.75247 6.07231 0.000616 -0.016070 -0.003743
2.65298 5.80756 10.21615 0.003205 0.002075 0.001856
4.60937 11.77683 7.48627 -0.010401 0.023591 -0.000711
4.56716 5.82554 8.82804 0.002007 0.001062 -0.000645
4.52152 16.78552 8.06416 -0.056575 0.060316 0.011122
2.57501 15.00534 5.66849 -0.126303 -0.124885 0.159007
0.86679 14.92930 2.25867 -0.005022 -0.000893 -0.003356
2.56606 4.51104 5.85543 0.003365 0.006896 0.002903
0.64803 4.49519 2.33992 0.003664 -0.001239 -0.001751
2.78854 14.92892 0.50662 -0.001311 -0.008803 0.004406
0.83785 15.30811 8.46558 -0.017240 -0.046443 -0.065316
2.56603 4.50339 0.44496 0.003471 -0.000164 0.002421
0.65114 4.55868 7.73595 0.003755 0.001524 -0.001413
6.70040 14.96851 5.85093 0.020195 -0.092839 -0.001520
4.72580 14.97977 2.27533 0.012882 -0.020669 -0.027037
6.39565 4.52250 5.86013 0.003434 -0.002620 0.002102
4.48315 4.51124 2.33957 0.002281 -0.003884 -0.004042
6.60165 14.94528 0.47490 -0.007154 0.004901 0.025302
4.56749 15.12280 8.06004 -0.064818 0.006152 -0.006981
6.39768 4.50331 0.44318 0.003364 -0.000137 0.001737
4.48101 4.53923 7.74076 0.005099 -0.000766 -0.001717
0.09896 15.05334 1.61474 -0.003565 -0.003881 -0.000366
7.15541 4.44051 6.51301 -0.000471 -0.000591 -0.002439
1.40673 4.40506 1.68841 -0.000129 -0.000672 0.001685
2.01967 15.04763 1.15803 0.002252 0.008101 0.002575
0.83400 15.85963 7.62681 0.133865 -0.060990 0.031799
7.15639 4.40998 1.09446 -0.000202 -0.000703 -0.002698
1.41421 4.45987 7.08894 -0.000888 0.000827 0.002262
7.29354 15.75318 5.77700 -0.010266 0.057498 -0.038297
3.94709 15.08443 1.64000 0.000625 0.016357 0.013149
3.32482 4.42521 6.50844 0.000938 0.002203 -0.003065
5.24160 4.41886 1.68795 0.000330 -0.000411 0.000959
5.84638 15.05751 1.14463 -0.009313 0.010363 0.001358
3.32466 4.41423 1.09681 0.000117 -0.000752 -0.001634
5.24231 4.44888 7.09041 -0.000009 -0.002254 0.002293
3.37374 19.05393 7.04834 -0.071970 0.206643 0.098228
3.40394 17.44469 6.99095 0.036638 0.047223 -0.012101
6.03030 17.23366 7.80712 -0.035030 0.071921 -0.048630
2.03014 17.27637 4.25380 -0.035701 0.180012 -0.021091
4.16886 17.21330 9.56196 0.008538 -0.032068 0.098000
1.07773 16.78055 6.35393 -0.067478 -0.082883 0.054615
3.34309 20.03243 7.15977 0.020774 -0.071676 -0.042310
4.24291 16.67848 4.92071 -0.136535 -0.121931 -0.097053
-----------------------------------------------------------------------------------
total drift: 0.017948 -0.017110 0.068863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9692842945 eV
energy without entropy= -445.8906910895 energy(sigma->0) = -445.94308656
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.063 1.720
5 0.705 0.917 0.172 1.794
6 0.714 0.919 0.153 1.785
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.895 0.460 1.953
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.709 0.904 0.183 1.795
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.928 0.186 1.820
27 0.714 0.905 0.153 1.771
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.903 0.176 1.786
38 0.727 0.919 0.055 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.953 0.483 2.065
43 1.242 2.959 0.006 4.207
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.952 0.008 4.200
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.133 0.006 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.009 2.080 0.006 3.095
75 1.475 3.749 0.006 5.229
76 1.473 3.753 0.005 5.231
77 1.474 3.750 0.006 5.229
78 1.471 3.742 0.003 5.216
79 1.471 3.740 0.006 5.218
80 1.476 3.725 0.004 5.205
--------------------------------------------------
tot 61.80 110.35 5.04 177.19
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 796.872
User time (sec): 794.904
System time (sec): 1.968
Elapsed time (sec): 796.924
Maximum memory used (kb): 1598600.
Average memory used (kb): N/A
Minor page faults: 166587
Major page faults: 0
Voluntary context switches: 8852