iterations/neb0_image09_iter23_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 13:16:39
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 0.062- 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 3 2.35 2 2.35 23 2.35
5 0.861 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.351 0.660 0.517- 76 1.62 43 1.71 80 1.71 74 1.73 78 1.81
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 1.60 16 2.39 36 2.40 20 2.41
18 0.851 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 38 2.38 18 2.38 15 2.39 17 2.41
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 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- 32 2.35 25 2.35 4 2.35 38 2.36
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 0.350 0.541 0.436- 43 1.62 6 2.37 27 2.38 38 2.39
27 0.607 0.542 0.313- 52 1.67 26 2.38 5 2.38 30 2.38
28 0.354 0.459 0.069- 36 2.34 33 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.462 0.200- 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 0.600 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 0.541 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 41 2.36 21 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.593 0.663 0.743- 77 1.60 75 1.60 56 1.67 74 1.69
43 0.333 0.592 0.524- 26 1.62 11 1.71
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.01 36 1.67
48 0.109 0.604 0.781- 63 1.00 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.63
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 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.67
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 0.263 0.594 0.107- 47 1.01
63 0.107 0.626 0.705- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.953 0.622 0.534- 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 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.752 0.647- 79 0.99
74 0.445 0.689 0.645- 42 1.69 11 1.73
75 0.791 0.681 0.721- 42 1.60
76 0.262 0.682 0.392- 11 1.62
77 0.541 0.680 0.880- 42 1.60
78 0.138 0.663 0.588- 11 1.81
79 0.436 0.791 0.662- 73 0.99
80 0.556 0.658 0.456- 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)
0.849544900 0.308041580 0.062430880
0.850214600 0.385363160 0.444331820
0.099503810 0.307695600 0.192416790
0.099634250 0.383670280 0.317569520
0.860566420 0.543178810 0.439634920
0.102882850 0.537745940 0.304672880
0.846959020 0.459222600 0.066699750
0.845940670 0.230072860 0.442252210
0.099298570 0.458723440 0.192124010
0.095651030 0.229270460 0.313590720
0.350908640 0.659557060 0.516899640
0.850212500 0.308316030 0.565084070
0.849280790 0.384805720 0.939032780
0.099825790 0.309699500 0.694745840
0.100647030 0.388308810 0.813185260
0.852208940 0.537571900 0.950904420
0.104049480 0.543182510 0.820842550
0.851218190 0.464517170 0.559917120
0.845967210 0.229339740 0.942544890
0.101308290 0.466395310 0.689930350
0.096128620 0.230558010 0.814901590
0.349630560 0.308057310 0.062563110
0.350237940 0.384718350 0.443302500
0.599653520 0.308302510 0.192390600
0.600785460 0.384284740 0.317987610
0.350065300 0.540917470 0.435676350
0.607143790 0.542355720 0.312636850
0.354359450 0.459021350 0.069162790
0.345481420 0.229687130 0.442147820
0.602359060 0.461569200 0.200242700
0.595797620 0.229830760 0.313867710
0.349075880 0.307879290 0.564832050
0.351452310 0.384954200 0.939735010
0.599510220 0.308780570 0.693514840
0.600291640 0.386964280 0.811994320
0.354424520 0.537170050 0.953574270
0.601257270 0.541438700 0.819070920
0.351822230 0.463353130 0.560523060
0.346209710 0.229341970 0.942687460
0.601647600 0.465071630 0.690709110
0.595989130 0.230056010 0.814588010
0.593244040 0.662527240 0.743499380
0.333462940 0.592347810 0.523838330
0.113202130 0.589457560 0.208500500
0.334826610 0.178077150 0.540260670
0.084538190 0.177516790 0.215914840
0.363516800 0.589540780 0.046655410
0.109242580 0.604143000 0.781418900
0.334846000 0.177847130 0.041056960
0.084990580 0.180042770 0.713805520
0.873523880 0.591001670 0.540187030
0.616707750 0.591467800 0.209667900
0.834578680 0.178607270 0.540724200
0.585032890 0.178168750 0.215895540
0.861685400 0.590194170 0.043544140
0.595916860 0.596773130 0.742965160
0.834861540 0.177840220 0.040888600
0.584722670 0.179272200 0.714254000
0.013228980 0.594392700 0.149039770
0.933722820 0.175361930 0.600957370
0.183556870 0.173978860 0.155808380
0.263469290 0.594176980 0.106984670
0.107220040 0.626394170 0.705229630
0.933862520 0.174177850 0.100993090
0.184567480 0.176156170 0.654100880
0.952700310 0.621657320 0.534342310
0.515396000 0.595666930 0.150857440
0.433821650 0.174748420 0.600541140
0.684007450 0.174529270 0.155770100
0.763396380 0.594397640 0.105545710
0.433862650 0.174347000 0.101187560
0.684079650 0.175731040 0.654255540
0.441919300 0.752007310 0.647474130
0.445377120 0.688547950 0.644986720
0.790704370 0.680635730 0.720930670
0.262097500 0.682018400 0.391814130
0.541099100 0.680184460 0.880316110
0.137573090 0.663167240 0.587641900
0.435954270 0.790544050 0.661851960
0.556380060 0.657796590 0.455625990
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)
0.84954490 0.30804158 0.06243088
0.85021460 0.38536316 0.44433182
0.09950381 0.30769560 0.19241679
0.09963425 0.38367028 0.31756952
0.86056642 0.54317881 0.43963492
0.10288285 0.53774594 0.30467288
0.84695902 0.45922260 0.06669975
0.84594067 0.23007286 0.44225221
0.09929857 0.45872344 0.19212401
0.09565103 0.22927046 0.31359072
0.35090864 0.65955706 0.51689964
0.85021250 0.30831603 0.56508407
0.84928079 0.38480572 0.93903278
0.09982579 0.30969950 0.69474584
0.10064703 0.38830881 0.81318526
0.85220894 0.53757190 0.95090442
0.10404948 0.54318251 0.82084255
0.85121819 0.46451717 0.55991712
0.84596721 0.22933974 0.94254489
0.10130829 0.46639531 0.68993035
0.09612862 0.23055801 0.81490159
0.34963056 0.30805731 0.06256311
0.35023794 0.38471835 0.44330250
0.59965352 0.30830251 0.19239060
0.60078546 0.38428474 0.31798761
0.35006530 0.54091747 0.43567635
0.60714379 0.54235572 0.31263685
0.35435945 0.45902135 0.06916279
0.34548142 0.22968713 0.44214782
0.60235906 0.46156920 0.20024270
0.59579762 0.22983076 0.31386771
0.34907588 0.30787929 0.56483205
0.35145231 0.38495420 0.93973501
0.59951022 0.30878057 0.69351484
0.60029164 0.38696428 0.81199432
0.35442452 0.53717005 0.95357427
0.60125727 0.54143870 0.81907092
0.35182223 0.46335313 0.56052306
0.34620971 0.22934197 0.94268746
0.60164760 0.46507163 0.69070911
0.59598913 0.23005601 0.81458801
0.59324404 0.66252724 0.74349938
0.33346294 0.59234781 0.52383833
0.11320213 0.58945756 0.20850050
0.33482661 0.17807715 0.54026067
0.08453819 0.17751679 0.21591484
0.36351680 0.58954078 0.04665541
0.10924258 0.60414300 0.78141890
0.33484600 0.17784713 0.04105696
0.08499058 0.18004277 0.71380552
0.87352388 0.59100167 0.54018703
0.61670775 0.59146780 0.20966790
0.83457868 0.17860727 0.54072420
0.58503289 0.17816875 0.21589554
0.86168540 0.59019417 0.04354414
0.59591686 0.59677313 0.74296516
0.83486154 0.17784022 0.04088860
0.58472267 0.17927220 0.71425400
0.01322898 0.59439270 0.14903977
0.93372282 0.17536193 0.60095737
0.18355687 0.17397886 0.15580838
0.26346929 0.59417698 0.10698467
0.10722004 0.62639417 0.70522963
0.93386252 0.17417785 0.10099309
0.18456748 0.17615617 0.65410088
0.95270031 0.62165732 0.53434231
0.51539600 0.59566693 0.15085744
0.43382165 0.17474842 0.60054114
0.68400745 0.17452927 0.15577010
0.76339638 0.59439764 0.10554571
0.43386265 0.17434700 0.10118756
0.68407965 0.17573104 0.65425554
0.44191930 0.75200731 0.64747413
0.44537712 0.68854795 0.64498672
0.79070437 0.68063573 0.72093067
0.26209750 0.68201840 0.39181413
0.54109910 0.68018446 0.88031611
0.13757309 0.66316724 0.58764190
0.43595427 0.79054405 0.66185196
0.55638006 0.65779659 0.45562599
position of ions in cartesian coordinates (Angst):
6.51014752 7.80152266 0.67657968
6.51527950 9.75978446 4.81533946
0.76250765 7.79276030 2.08527078
0.76350722 9.71691025 3.44158346
6.59460653 13.75665518 4.76443793
0.78840157 13.61906123 3.30181922
6.49033167 11.63036341 0.72284253
6.48252795 5.82687127 4.79280219
0.76093487 11.61772159 2.08209785
0.73298341 5.80654952 3.39846417
2.68904800 16.70407401 5.60177579
6.51526341 7.80847344 6.12396299
6.50812362 9.74566663 10.17654239
0.76497501 7.84351148 7.52914130
0.77126826 9.83438658 8.81270009
6.53056233 13.61465345 10.30519843
0.79734157 13.75674888 8.89568413
6.52297011 11.76445475 6.06796741
6.48273133 5.80830412 10.21460403
0.77633556 11.81202090 7.47695458
0.73664323 5.83915827 8.83130041
2.67925394 7.80192104 0.67801269
2.68390836 9.74345388 4.80418445
4.59520489 7.80813103 2.08498695
4.60387906 9.73247218 3.44611441
2.68258540 13.69938403 4.72153788
4.65260358 13.73580944 3.38812683
2.71549190 11.62526651 0.74953514
2.64745867 5.81710219 4.79167088
4.61593771 11.68979387 2.17008220
4.56565674 5.82073979 3.40146598
2.67500338 7.79741247 6.12123178
2.69321420 9.74942706 10.18415263
4.59410677 7.82023847 7.51580063
4.60009487 9.80033475 8.79979356
2.71599054 13.60447612 10.33413229
4.60749459 13.71258480 8.87648452
2.69604893 11.73497404 6.07453414
2.65303963 5.80836060 10.21614910
4.61048572 11.77849712 7.48539421
4.56712430 5.82644452 8.82790206
4.54608840 16.77929739 8.05749609
2.55535986 15.00191911 5.67697218
0.86747924 14.92872006 2.25957413
2.56580980 4.51001752 5.85494535
0.64782460 4.49582573 2.33992526
2.78566559 14.93082770 0.50561681
0.83713681 15.30064645 8.46843979
2.56595838 4.50419198 0.44494495
0.65129131 4.55979920 7.73569601
6.69390084 14.96782649 5.85414729
4.72589316 14.97963180 2.27222555
6.39545988 4.52344344 5.85996874
4.48316554 4.51233740 2.33971610
6.60318139 14.94737559 0.47189917
4.56657049 15.11399565 8.05170661
6.39762747 4.50401698 0.44312039
4.48078829 4.54028359 7.74055630
0.10137500 15.05370840 1.61518274
7.15521134 4.44125131 6.51273127
1.40661465 4.40622340 1.68853592
2.01899152 15.04824503 1.15942068
0.82163789 15.86418403 7.64275686
7.15628188 4.41126306 1.09448837
1.41435906 4.46136639 7.08866130
7.30063775 15.74421762 5.79080654
3.94953109 15.08597980 1.63488130
3.32441869 4.42571343 6.50822047
5.24161749 4.42016320 1.68812107
5.84998280 15.05383351 1.14382630
3.32473287 4.41554699 1.09659590
5.24217077 4.45059947 7.09033739
3.38647179 19.04548753 7.01684549
3.41296941 17.43830309 6.98988878
6.05924666 17.23791663 7.81291311
2.00847935 17.27293440 4.24619160
4.14649651 17.22648767 9.54021457
1.05423635 16.79550615 6.36842806
3.34076117 20.02147672 7.17266177
4.26359604 16.65948800 4.93773732
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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 2361
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) : 0.2095631E+04 (-0.1161077E+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 = 24159.37925053
-Hartree energ DENC = -38335.70863234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16550194
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00605129
eigenvalues EBANDS = -538.28690798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.63051375 eV
energy without entropy = 2095.63656504 energy(sigma->0) = 2095.63253085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238357E+04 (-0.2148940E+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 = 24159.37925053
-Hartree energ DENC = -38335.70863234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16550194
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01739105
eigenvalues EBANDS = -2776.66751298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.72664890 eV
energy without entropy = -142.74403996 energy(sigma->0) = -142.73244592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3236100E+03 (-0.3202521E+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 = 24159.37925053
-Hartree energ DENC = -38335.70863234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16550194
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01476159
eigenvalues EBANDS = -3100.24532201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.33661058 eV
energy without entropy = -466.32184899 energy(sigma->0) = -466.33169005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1277701E+02 (-0.1272930E+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 = 24159.37925053
-Hartree energ DENC = -38335.70863234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16550194
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01661205
eigenvalues EBANDS = -3113.02048649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.11362552 eV
energy without entropy = -479.09701347 energy(sigma->0) = -479.10808817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4537110E+00 (-0.4534919E+00)
number of electron 325.9999771 magnetization
augmentation part 12.2018275 magnetization
Broyden mixing:
rms(total) = 0.42673E+01 rms(broyden)= 0.42640E+01
rms(prec ) = 0.44509E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38335.70863234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16550194
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01665874
eigenvalues EBANDS = -3113.47415084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.56733656 eV
energy without entropy = -479.55067782 energy(sigma->0) = -479.56178365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3239623E+02 (-0.1431693E+02)
number of electron 325.9999803 magnetization
augmentation part 9.4312760 magnetization
Broyden mixing:
rms(total) = 0.27057E+01 rms(broyden)= 0.27038E+01
rms(prec ) = 0.27665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38740.85344674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38442460
PAW double counting = 19885.11234478 -19216.11266476
entropy T*S EENTRO = 0.00850935
eigenvalues EBANDS = -2695.97139760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.17110563 eV
energy without entropy = -447.17961498 energy(sigma->0) = -447.17394208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1775232E+01 (-0.7297792E+01)
number of electron 325.9999810 magnetization
augmentation part 9.0998917 magnetization
Broyden mixing:
rms(total) = 0.13639E+01 rms(broyden)= 0.13621E+01
rms(prec ) = 0.14310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
1.1947 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38795.10723590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36201838
PAW double counting = 26832.19136651 -26163.19069789
entropy T*S EENTRO = -0.01433414
eigenvalues EBANDS = -2647.44857916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.94633747 eV
energy without entropy = -448.93200333 energy(sigma->0) = -448.94155942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.2666249E+01 (-0.8144776E+00)
number of electron 325.9999808 magnetization
augmentation part 9.0583434 magnetization
Broyden mixing:
rms(total) = 0.90542E+00 rms(broyden)= 0.90346E+00
rms(prec ) = 0.96726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
1.4105 1.1886 0.5220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38803.11698034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90803040
PAW double counting = 30743.63572640 -30074.22410419
entropy T*S EENTRO = -0.01908584
eigenvalues EBANDS = -2639.72479994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28008876 eV
energy without entropy = -446.26100293 energy(sigma->0) = -446.27372682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.5758969E+00 (-0.1791834E+01)
number of electron 325.9999807 magnetization
augmentation part 9.4089860 magnetization
Broyden mixing:
rms(total) = 0.51034E+00 rms(broyden)= 0.50709E+00
rms(prec ) = 0.58982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
2.2020 0.9652 0.9652 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38821.61687220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.46557883
PAW double counting = 32979.71757963 -32310.16955661
entropy T*S EENTRO = -0.00672237
eigenvalues EBANDS = -2623.50711767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.85598564 eV
energy without entropy = -446.84926328 energy(sigma->0) = -446.85374485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.9392083E+00 (-0.7382726E-01)
number of electron 325.9999807 magnetization
augmentation part 9.2187258 magnetization
Broyden mixing:
rms(total) = 0.24474E+00 rms(broyden)= 0.24256E+00
rms(prec ) = 0.26545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
2.2850 1.0563 1.0563 0.9256 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38849.75487545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36002196
PAW double counting = 34878.86038091 -34209.56747725
entropy T*S EENTRO = -0.06343374
eigenvalues EBANDS = -2597.01251856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91677739 eV
energy without entropy = -445.85334366 energy(sigma->0) = -445.89563281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6577074E-01 (-0.1360110E+00)
number of electron 325.9999809 magnetization
augmentation part 9.2909478 magnetization
Broyden mixing:
rms(total) = 0.30981E+00 rms(broyden)= 0.30817E+00
rms(prec ) = 0.36359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
2.2862 1.5404 0.9483 0.9483 0.5321 0.3668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38854.67729670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84632387
PAW double counting = 34973.11222552 -34303.77942774
entropy T*S EENTRO = -0.02751775
eigenvalues EBANDS = -2592.71798007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98254814 eV
energy without entropy = -445.95503039 energy(sigma->0) = -445.97337556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3758790E-02 (-0.1777445E+00)
number of electron 325.9999808 magnetization
augmentation part 9.1141648 magnetization
Broyden mixing:
rms(total) = 0.35082E+00 rms(broyden)= 0.34817E+00
rms(prec ) = 0.39705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
2.2813 2.2813 0.9385 0.9385 0.9425 0.4936 0.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38853.13413728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98230336
PAW double counting = 34928.85630949 -34259.47429272
entropy T*S EENTRO = -0.04161980
eigenvalues EBANDS = -2594.42847713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97878935 eV
energy without entropy = -445.93716954 energy(sigma->0) = -445.96491608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.3662200E-01 (-0.2053593E+00)
number of electron 325.9999809 magnetization
augmentation part 9.3234495 magnetization
Broyden mixing:
rms(total) = 0.39044E+00 rms(broyden)= 0.38780E+00
rms(prec ) = 0.45040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.3846 2.3846 0.9496 0.9496 0.9096 0.6335 0.4507 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38851.68391338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74681732
PAW double counting = 34640.84059754 -33971.32057703
entropy T*S EENTRO = -0.00751413
eigenvalues EBANDS = -2595.85194640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01541135 eV
energy without entropy = -446.00789722 energy(sigma->0) = -446.01290664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1101367E+00 (-0.2431909E-01)
number of electron 325.9999808 magnetization
augmentation part 9.2403277 magnetization
Broyden mixing:
rms(total) = 0.66602E-01 rms(broyden)= 0.64436E-01
rms(prec ) = 0.76179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
2.4915 2.4915 1.0533 0.9851 0.9851 0.6413 0.6413 0.4590 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38850.56964754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82947321
PAW double counting = 34619.43817810 -33949.90970469
entropy T*S EENTRO = -0.07385611
eigenvalues EBANDS = -2596.88084237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90527467 eV
energy without entropy = -445.83141856 energy(sigma->0) = -445.88065596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6508495E-02 (-0.3309293E-02)
number of electron 325.9999808 magnetization
augmentation part 9.2255137 magnetization
Broyden mixing:
rms(total) = 0.25793E-01 rms(broyden)= 0.24374E-01
rms(prec ) = 0.28297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.5766 2.5766 1.1608 0.8910 0.8910 0.7537 0.7537 0.6317 0.4643 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38850.48255528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85207481
PAW double counting = 34599.93168076 -33930.39157588
entropy T*S EENTRO = -0.07928910
eigenvalues EBANDS = -2597.00324320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91178316 eV
energy without entropy = -445.83249406 energy(sigma->0) = -445.88535346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2444550E-02 (-0.3725693E-03)
number of electron 325.9999808 magnetization
augmentation part 9.2228871 magnetization
Broyden mixing:
rms(total) = 0.19122E-01 rms(broyden)= 0.19037E-01
rms(prec ) = 0.22545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
2.7620 2.2567 1.7137 0.9758 0.9758 0.8790 0.6749 0.6749 0.5998 0.4530
0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38850.51846033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88982786
PAW double counting = 34568.74878633 -33899.20240157
entropy T*S EENTRO = -0.07875497
eigenvalues EBANDS = -2597.01434976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91422771 eV
energy without entropy = -445.83547274 energy(sigma->0) = -445.88797605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2278552E-02 (-0.1570238E-03)
number of electron 325.9999808 magnetization
augmentation part 9.2152818 magnetization
Broyden mixing:
rms(total) = 0.33176E-01 rms(broyden)= 0.33133E-01
rms(prec ) = 0.38470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
2.8984 2.1901 2.1901 0.9433 0.9433 0.7507 0.7507 0.8194 0.6986 0.6252
0.4610 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38850.79267670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93609475
PAW double counting = 34572.53837536 -33902.99854382
entropy T*S EENTRO = -0.07889129
eigenvalues EBANDS = -2596.78198930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91650626 eV
energy without entropy = -445.83761498 energy(sigma->0) = -445.89020917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1905981E-02 (-0.2387313E-03)
number of electron 325.9999808 magnetization
augmentation part 9.2291053 magnetization
Broyden mixing:
rms(total) = 0.21965E-01 rms(broyden)= 0.21650E-01
rms(prec ) = 0.25883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
3.1815 2.4018 2.0267 1.2295 0.9103 0.9103 0.9342 0.7983 0.7983 0.6905
0.6905 0.4598 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38850.68536479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93399334
PAW double counting = 34553.37629570 -33883.83639936
entropy T*S EENTRO = -0.07913131
eigenvalues EBANDS = -2596.88893056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91841224 eV
energy without entropy = -445.83928093 energy(sigma->0) = -445.89203514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2451341E-02 (-0.1688112E-03)
number of electron 325.9999808 magnetization
augmentation part 9.2202064 magnetization
Broyden mixing:
rms(total) = 0.17745E-01 rms(broyden)= 0.17596E-01
rms(prec ) = 0.20335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
3.2661 2.4912 2.4912 1.2881 1.0568 1.0568 0.9096 0.9096 0.7530 0.7530
0.6464 0.6464 0.4611 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38850.13885584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92672401
PAW double counting = 34539.19982538 -33869.65886942
entropy T*S EENTRO = -0.07904866
eigenvalues EBANDS = -2597.43176379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92086359 eV
energy without entropy = -445.84181493 energy(sigma->0) = -445.89451403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1936790E-02 (-0.8829288E-04)
number of electron 325.9999808 magnetization
augmentation part 9.2270760 magnetization
Broyden mixing:
rms(total) = 0.57033E-02 rms(broyden)= 0.55759E-02
rms(prec ) = 0.67389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
3.9118 2.5295 2.1751 2.1751 0.9478 0.9478 1.0370 1.0370 0.7435 0.7435
0.2917 0.4607 0.6965 0.6965 0.6359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38849.95289963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92301138
PAW double counting = 34545.56091590 -33876.02000495
entropy T*S EENTRO = -0.07872398
eigenvalues EBANDS = -2597.61622384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92280038 eV
energy without entropy = -445.84407639 energy(sigma->0) = -445.89655905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1093996E-02 (-0.2905264E-04)
number of electron 325.9999808 magnetization
augmentation part 9.2258855 magnetization
Broyden mixing:
rms(total) = 0.26124E-02 rms(broyden)= 0.26041E-02
rms(prec ) = 0.30140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
4.6557 2.7210 2.3808 1.3743 1.3743 1.3845 0.9752 0.9752 0.7552 0.7552
0.2917 0.8308 0.4608 0.7047 0.7047 0.6179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38849.82475127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92544953
PAW double counting = 34545.75636391 -33876.21422183
entropy T*S EENTRO = -0.07882450
eigenvalues EBANDS = -2597.74903494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92389437 eV
energy without entropy = -445.84506987 energy(sigma->0) = -445.89761954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5751474E-03 (-0.2276234E-04)
number of electron 325.9999808 magnetization
augmentation part 9.2263216 magnetization
Broyden mixing:
rms(total) = 0.84071E-02 rms(broyden)= 0.83859E-02
rms(prec ) = 0.95838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
5.0246 2.8794 2.4097 1.5646 1.3085 1.3085 0.9721 0.9721 0.7644 0.7644
0.2917 0.7954 0.7954 0.4609 0.7026 0.7026 0.6580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38849.90523722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93266446
PAW double counting = 34552.61731688 -33883.07807409
entropy T*S EENTRO = -0.07900290
eigenvalues EBANDS = -2597.67326139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92446952 eV
energy without entropy = -445.84546662 energy(sigma->0) = -445.89813522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1778803E-03 (-0.5950083E-05)
number of electron 325.9999808 magnetization
augmentation part 9.2249764 magnetization
Broyden mixing:
rms(total) = 0.21405E-02 rms(broyden)= 0.21064E-02
rms(prec ) = 0.23583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
5.9726 2.8828 2.1878 1.8843 1.7508 1.1281 1.1281 0.9756 0.9756 0.7629
0.7629 0.8829 0.8829 0.2917 0.4609 0.6813 0.6813 0.6142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38849.79559417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92854039
PAW double counting = 34553.39883429 -33883.85888323
entropy T*S EENTRO = -0.07903875
eigenvalues EBANDS = -2597.77963066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92464740 eV
energy without entropy = -445.84560865 energy(sigma->0) = -445.89830115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2116865E-03 (-0.4949140E-05)
number of electron 325.9999808 magnetization
augmentation part 9.2253393 magnetization
Broyden mixing:
rms(total) = 0.10645E-02 rms(broyden)= 0.10571E-02
rms(prec ) = 0.12369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
6.3367 3.0908 2.3623 2.1782 1.3891 1.3891 1.0583 1.0583 0.9433 0.9433
0.2917 0.7627 0.7627 0.8812 0.8812 0.4609 0.6986 0.6986 0.6388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38849.73032977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92581408
PAW double counting = 34551.80438628 -33882.26403135
entropy T*S EENTRO = -0.07904762
eigenvalues EBANDS = -2597.84277545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92485909 eV
energy without entropy = -445.84581147 energy(sigma->0) = -445.89850988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1412315E-03 (-0.1435361E-05)
number of electron 325.9999808 magnetization
augmentation part 9.2244383 magnetization
Broyden mixing:
rms(total) = 0.22186E-02 rms(broyden)= 0.22041E-02
rms(prec ) = 0.25648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
7.1139 3.0742 2.5203 2.5203 1.4356 1.4356 1.1177 1.1177 0.9589 0.9589
0.2917 0.7621 0.7621 0.8638 0.8638 0.8669 0.4609 0.6808 0.6808 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38849.73659224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92759025
PAW double counting = 34553.89208963 -33884.35237712
entropy T*S EENTRO = -0.07901871
eigenvalues EBANDS = -2597.83781687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92500032 eV
energy without entropy = -445.84598161 energy(sigma->0) = -445.89866075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6089535E-04 (-0.6893180E-06)
number of electron 325.9999808 magnetization
augmentation part 9.2246913 magnetization
Broyden mixing:
rms(total) = 0.80282E-03 rms(broyden)= 0.80033E-03
rms(prec ) = 0.93487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
7.1747 3.2758 2.5202 2.3919 1.4027 1.0665 1.0665 1.1303 1.1303 1.0036
1.0036 0.9489 0.7632 0.7632 0.8502 0.8502 0.2917 0.4609 0.6776 0.6776
0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38849.73358399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92770951
PAW double counting = 34553.58454833 -33884.04463220
entropy T*S EENTRO = -0.07901218
eigenvalues EBANDS = -2597.84121541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92506121 eV
energy without entropy = -445.84604903 energy(sigma->0) = -445.89872382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2165095E-04 (-0.3333754E-06)
number of electron 325.9999808 magnetization
augmentation part 9.2251851 magnetization
Broyden mixing:
rms(total) = 0.10925E-02 rms(broyden)= 0.10821E-02
rms(prec ) = 0.12394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
7.4608 3.0334 3.0334 2.4332 1.8606 1.8606 1.1318 1.1318 1.1049 1.1049
1.0085 1.0085 0.7648 0.7648 0.8606 0.8606 0.2917 0.4609 0.7853 0.6753
0.6753 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38849.73558669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92766989
PAW double counting = 34553.66593049 -33884.12609313
entropy T*S EENTRO = -0.07901079
eigenvalues EBANDS = -2597.83911736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92508286 eV
energy without entropy = -445.84607207 energy(sigma->0) = -445.89874593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3448148E-04 (-0.3358182E-06)
number of electron 325.9999808 magnetization
augmentation part 9.2248565 magnetization
Broyden mixing:
rms(total) = 0.34668E-03 rms(broyden)= 0.33860E-03
rms(prec ) = 0.39186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
7.6133 3.9150 2.8405 2.1772 2.1772 1.6840 1.1217 1.1217 1.0109 1.0109
0.2917 0.9821 0.9821 0.9116 0.9116 0.7640 0.7640 0.8512 0.8512 0.4609
0.6773 0.6773 0.6168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38849.71646743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92728651
PAW double counting = 34552.62220603 -33883.08255794
entropy T*S EENTRO = -0.07901883
eigenvalues EBANDS = -2597.85769042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92511734 eV
energy without entropy = -445.84609851 energy(sigma->0) = -445.89877773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1072055E-04 (-0.1717120E-06)
number of electron 325.9999808 magnetization
augmentation part 9.2247973 magnetization
Broyden mixing:
rms(total) = 0.68656E-03 rms(broyden)= 0.68544E-03
rms(prec ) = 0.77985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
7.6213 4.0607 2.8826 2.2867 2.2867 1.3933 1.1304 1.1304 0.9619 0.9619
1.0728 1.0728 0.9909 0.9909 0.2917 0.7649 0.7649 0.8495 0.8495 0.4609
0.6754 0.6754 0.6159 0.6889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38849.71048159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92708595
PAW double counting = 34552.79158356 -33883.25184899
entropy T*S EENTRO = -0.07901402
eigenvalues EBANDS = -2597.86357771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92512806 eV
energy without entropy = -445.84611404 energy(sigma->0) = -445.89879006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3050554E-05 (-0.4525618E-07)
number of electron 325.9999808 magnetization
augmentation part 9.2247973 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24159.37925053
-Hartree energ DENC = -38849.70999276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92709910
PAW double counting = 34552.84406599 -33883.30414628
entropy T*S EENTRO = -0.07901687
eigenvalues EBANDS = -2597.86426504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92513112 eV
energy without entropy = -445.84611425 energy(sigma->0) = -445.89879216
--------------------------------------------------------------------------------------------------------
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 -89.9202 2 -89.9253 3 -89.9173 4 -89.9119 5 -90.0536
6 -90.0712 7 -89.8012 8 -90.2692 9 -89.7981 10 -90.2621
11 -89.8822 12 -89.8913 13 -89.9272 14 -89.9201 15 -90.0090
16 -90.2197 17 -90.1806 18 -89.9006 19 -90.2524 20 -89.9567
21 -90.2670 22 -89.9221 23 -89.9330 24 -89.9207 25 -89.8959
26 -89.9831 27 -90.1387 28 -89.8046 29 -90.2700 30 -89.8222
31 -90.2654 32 -89.8916 33 -89.9400 34 -89.9034 35 -89.9719
36 -90.1993 37 -90.3121 38 -89.9037 39 -90.2537 40 -89.9636
41 -90.2651 42 -90.0927 43 -76.0456 44 -76.8562 45 -77.0399
46 -77.0424 47 -76.8007 48 -76.2902 49 -77.0441 50 -77.0486
51 -76.3689 52 -76.8244 53 -77.0352 54 -77.0420 55 -76.8409
56 -76.5717 57 -77.0441 58 -77.0389 59 -40.0626 60 -40.3503
61 -40.3792 62 -39.9270 63 -39.4002 64 -40.3753 65 -40.3516
66 -39.8927 67 -39.9992 68 -40.3601 69 -40.3753 70 -39.9505
71 -40.3780 72 -40.3465 73 -37.3290 74 -67.9344 75 -80.2888
76 -79.6318 77 -80.2355 78 -79.5350 79 -77.7175 80 -79.2512
E-fermi : -0.9487 XC(G=0): -5.5306 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6751 2.00000
2 -24.1829 2.00000
3 -24.0605 2.00000
4 -23.2544 2.00000
5 -23.0354 2.00000
6 -21.9229 2.00000
7 -21.7812 2.00000
8 -21.7379 2.00000
9 -21.6750 2.00000
10 -21.2524 2.00000
11 -21.2511 2.00000
12 -21.2493 2.00000
13 -21.2441 2.00000
14 -21.0956 2.00000
15 -21.0501 2.00000
16 -20.8134 2.00000
17 -20.7532 2.00000
18 -20.6358 2.00000
19 -20.5635 2.00000
20 -20.4995 2.00000
21 -20.4108 2.00000
22 -20.0197 2.00000
23 -14.8703 2.00000
24 -12.4306 2.00000
25 -11.7372 2.00000
26 -11.4262 2.00000
27 -11.3590 2.00000
28 -10.9998 2.00000
29 -10.9382 2.00000
30 -10.8047 2.00000
31 -10.6277 2.00000
32 -10.4760 2.00000
33 -10.4699 2.00000
34 -10.3609 2.00000
35 -10.3456 2.00000
36 -10.2386 2.00000
37 -10.1687 2.00000
38 -10.1284 2.00000
39 -10.1114 2.00000
40 -10.0486 2.00000
41 -9.7360 2.00000
42 -9.7172 2.00000
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44 -9.6170 2.00000
45 -9.5476 2.00000
46 -9.3734 2.00000
47 -9.2675 2.00000
48 -9.2299 2.00000
49 -9.0959 2.00000
50 -8.8964 2.00000
51 -8.8853 2.00000
52 -8.7381 2.00000
53 -8.6843 2.00000
54 -8.5361 2.00000
55 -8.3468 2.00000
56 -8.1464 2.00000
57 -7.9202 2.00000
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60 -7.7622 2.00000
61 -7.7101 2.00000
62 -7.6372 2.00000
63 -7.4982 2.00000
64 -7.2904 2.00000
65 -7.1769 2.00000
66 -7.0715 2.00000
67 -7.0267 2.00000
68 -6.9749 2.00000
69 -6.9139 2.00000
70 -6.9092 2.00000
71 -6.8196 2.00000
72 -6.6810 2.00000
73 -6.5956 2.00000
74 -6.5419 2.00000
75 -6.3474 2.00000
76 -6.3215 2.00000
77 -6.2718 2.00000
78 -6.2343 2.00000
79 -6.1335 2.00000
80 -5.9133 2.00000
81 -5.8991 2.00000
82 -5.8752 2.00000
83 -5.7852 2.00000
84 -5.7649 2.00000
85 -5.6438 2.00000
86 -5.5830 2.00000
87 -5.5537 2.00000
88 -5.5084 2.00000
89 -5.4846 2.00000
90 -5.1946 2.00000
91 -5.1266 2.00000
92 -5.0974 2.00000
93 -5.0769 2.00000
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95 -5.0600 2.00000
96 -4.9601 2.00000
97 -4.9330 2.00000
98 -4.8399 2.00000
99 -4.8174 2.00000
100 -4.7971 2.00000
101 -4.7730 2.00000
102 -4.7297 2.00000
103 -4.7159 2.00000
104 -4.6827 2.00000
105 -4.6635 2.00000
106 -4.6080 2.00000
107 -4.5995 2.00000
108 -4.5226 2.00000
109 -4.4950 2.00000
110 -4.4814 2.00000
111 -4.4403 2.00000
112 -4.3037 2.00000
113 -4.2803 2.00000
114 -4.2215 2.00000
115 -4.1959 2.00000
116 -4.1785 2.00000
117 -4.1464 2.00000
118 -4.1215 2.00000
119 -4.0773 2.00000
120 -4.0083 2.00000
121 -3.9492 2.00000
122 -3.8866 2.00000
123 -3.8302 2.00000
124 -3.7908 2.00000
125 -3.7282 2.00000
126 -3.6833 2.00000
127 -3.6155 2.00000
128 -3.6060 2.00000
129 -3.5628 2.00000
130 -3.5456 2.00000
131 -3.5269 2.00000
132 -3.4680 2.00000
133 -3.4216 2.00000
134 -3.3109 2.00000
135 -3.2470 2.00000
136 -3.2199 2.00000
137 -3.0609 2.00000
138 -2.6766 2.00000
139 -2.6686 2.00000
140 -2.6029 2.00000
141 -2.4963 2.00000
142 -2.4181 2.00000
143 -2.4009 2.00000
144 -2.3659 2.00000
145 -2.3598 2.00000
146 -2.3143 2.00000
147 -2.2900 2.00000
148 -2.2745 2.00000
149 -2.2495 2.00000
150 -2.1444 2.00000
151 -2.0791 2.00000
152 -2.0339 2.00000
153 -2.0200 2.00000
154 -1.9665 2.00000
155 -1.9222 2.00000
156 -1.9009 2.00000
157 -1.8320 2.00000
158 -1.7209 2.00000
159 -1.6363 2.00001
160 -1.5108 2.00052
161 -1.0872 1.91431
162 -0.9880 1.32541
163 -0.9705 1.18305
164 -0.6512 -0.05637
165 0.2389 -0.00000
166 0.5665 -0.00000
167 0.5728 -0.00000
168 0.6302 -0.00000
169 0.6340 -0.00000
170 0.6418 -0.00000
171 0.8180 -0.00000
172 0.8516 -0.00000
173 0.9018 -0.00000
174 0.9152 -0.00000
175 1.0126 -0.00000
176 1.1101 -0.00000
177 1.1611 -0.00000
178 1.2960 -0.00000
179 1.5372 -0.00000
180 1.5498 -0.00000
181 1.6472 -0.00000
182 1.6631 -0.00000
183 1.9922 -0.00000
184 2.0074 -0.00000
185 2.0644 -0.00000
186 2.1464 -0.00000
187 2.1967 -0.00000
188 2.2420 -0.00000
189 2.3255 -0.00000
190 2.3617 -0.00000
191 2.3958 -0.00000
192 2.4128 -0.00000
193 2.4656 -0.00000
194 2.4981 -0.00000
195 2.5578 -0.00000
196 2.7170 -0.00000
197 2.7353 -0.00000
198 2.7888 -0.00000
199 2.9307 -0.00000
200 3.0067 -0.00000
201 3.1061 -0.00000
202 3.1132 -0.00000
203 3.1242 -0.00000
204 3.1539 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6740 2.00000
2 -24.1825 2.00000
3 -24.0600 2.00000
4 -23.2555 2.00000
5 -23.0336 2.00000
6 -21.9220 2.00000
7 -21.6251 2.00000
8 -21.6221 2.00000
9 -21.5918 2.00000
10 -21.5891 2.00000
11 -21.5117 2.00000
12 -21.4837 2.00000
13 -20.9340 2.00000
14 -20.9311 2.00000
15 -20.8947 2.00000
16 -20.8915 2.00000
17 -20.6776 2.00000
18 -20.6531 2.00000
19 -20.6327 2.00000
20 -20.5492 2.00000
21 -20.4189 2.00000
22 -20.0197 2.00000
23 -14.8692 2.00000
24 -11.9016 2.00000
25 -11.8958 2.00000
26 -11.2606 2.00000
27 -11.2452 2.00000
28 -11.0170 2.00000
29 -11.0075 2.00000
30 -10.8942 2.00000
31 -10.8905 2.00000
32 -10.7152 2.00000
33 -10.6988 2.00000
34 -10.5843 2.00000
35 -10.5463 2.00000
36 -10.3675 2.00000
37 -10.3617 2.00000
38 -10.3275 2.00000
39 -10.3205 2.00000
40 -9.7792 2.00000
41 -9.7510 2.00000
42 -9.6439 2.00000
43 -9.6293 2.00000
44 -9.5840 2.00000
45 -9.4673 2.00000
46 -9.4611 2.00000
47 -9.4365 2.00000
48 -9.3495 2.00000
49 -9.2522 2.00000
50 -8.7379 2.00000
51 -8.6993 2.00000
52 -8.5764 2.00000
53 -8.5366 2.00000
54 -8.5163 2.00000
55 -8.4296 2.00000
56 -8.2660 2.00000
57 -8.0938 2.00000
58 -7.7165 2.00000
59 -7.6464 2.00000
60 -7.6091 2.00000
61 -7.5942 2.00000
62 -7.5059 2.00000
63 -7.4100 2.00000
64 -7.2728 2.00000
65 -7.0234 2.00000
66 -6.9343 2.00000
67 -6.8328 2.00000
68 -6.7487 2.00000
69 -6.7160 2.00000
70 -6.6073 2.00000
71 -6.4976 2.00000
72 -6.4027 2.00000
73 -6.2827 2.00000
74 -6.1978 2.00000
75 -6.1023 2.00000
76 -6.0449 2.00000
77 -6.0168 2.00000
78 -5.9904 2.00000
79 -5.8671 2.00000
80 -5.8494 2.00000
81 -5.8393 2.00000
82 -5.6898 2.00000
83 -5.6293 2.00000
84 -5.5312 2.00000
85 -5.5269 2.00000
86 -5.4467 2.00000
87 -5.4407 2.00000
88 -5.4139 2.00000
89 -5.3725 2.00000
90 -5.2979 2.00000
91 -5.2920 2.00000
92 -5.2470 2.00000
93 -5.2019 2.00000
94 -5.1297 2.00000
95 -5.1064 2.00000
96 -5.0424 2.00000
97 -5.0204 2.00000
98 -4.9995 2.00000
99 -4.9690 2.00000
100 -4.9524 2.00000
101 -4.8922 2.00000
102 -4.8159 2.00000
103 -4.7676 2.00000
104 -4.7226 2.00000
105 -4.6464 2.00000
106 -4.6174 2.00000
107 -4.5870 2.00000
108 -4.5639 2.00000
109 -4.5407 2.00000
110 -4.4636 2.00000
111 -4.4559 2.00000
112 -4.3933 2.00000
113 -4.3625 2.00000
114 -4.3095 2.00000
115 -4.2650 2.00000
116 -4.2243 2.00000
117 -4.2105 2.00000
118 -4.1309 2.00000
119 -4.1191 2.00000
120 -4.0538 2.00000
121 -4.0215 2.00000
122 -3.9820 2.00000
123 -3.9608 2.00000
124 -3.9167 2.00000
125 -3.8740 2.00000
126 -3.8311 2.00000
127 -3.7903 2.00000
128 -3.7526 2.00000
129 -3.6844 2.00000
130 -3.6039 2.00000
131 -3.4787 2.00000
132 -3.4068 2.00000
133 -3.3799 2.00000
134 -3.3658 2.00000
135 -3.3194 2.00000
136 -3.2968 2.00000
137 -3.2616 2.00000
138 -3.1744 2.00000
139 -3.1414 2.00000
140 -3.0994 2.00000
141 -3.0652 2.00000
142 -3.0007 2.00000
143 -2.9566 2.00000
144 -2.9414 2.00000
145 -2.6337 2.00000
146 -2.5499 2.00000
147 -2.4051 2.00000
148 -2.3995 2.00000
149 -2.2901 2.00000
150 -2.2710 2.00000
151 -2.2059 2.00000
152 -2.1976 2.00000
153 -2.1126 2.00000
154 -2.1006 2.00000
155 -1.9846 2.00000
156 -1.9618 2.00000
157 -1.9297 2.00000
158 -1.9196 2.00000
159 -1.8787 2.00000
160 -1.8490 2.00000
161 -1.7880 2.00000
162 -1.7270 2.00000
163 -1.6387 2.00001
164 -0.9750 1.22003
165 0.3186 -0.00000
166 0.3389 -0.00000
167 0.7747 -0.00000
168 0.7884 -0.00000
169 1.4536 -0.00000
170 1.5035 -0.00000
171 1.5540 -0.00000
172 1.5677 -0.00000
173 1.5815 -0.00000
174 1.6007 -0.00000
175 1.7111 -0.00000
176 1.7254 -0.00000
177 1.8932 -0.00000
178 1.9214 -0.00000
179 2.1346 -0.00000
180 2.1619 -0.00000
181 2.1702 -0.00000
182 2.1953 -0.00000
183 2.2902 -0.00000
184 2.3000 -0.00000
185 2.3100 -0.00000
186 2.3385 -0.00000
187 2.3488 -0.00000
188 2.3804 -0.00000
189 2.5132 -0.00000
190 2.5448 -0.00000
191 2.5670 -0.00000
192 2.6076 -0.00000
193 2.7296 -0.00000
194 2.7791 -0.00000
195 3.2369 -0.00000
196 3.2504 -0.00000
197 3.3351 -0.00000
198 3.3763 -0.00000
199 3.4188 -0.00000
200 3.4295 -0.00000
201 3.4717 -0.00000
202 3.4820 -0.00000
203 3.5560 -0.00000
204 3.6216 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6746 2.00000
2 -24.1825 2.00000
3 -24.0601 2.00000
4 -23.2539 2.00000
5 -23.0349 2.00000
6 -21.9224 2.00000
7 -21.7642 2.00000
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10 -21.2514 2.00000
11 -21.2513 2.00000
12 -21.2496 2.00000
13 -21.2443 2.00000
14 -21.0955 2.00000
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16 -20.7902 2.00000
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18 -20.6414 2.00000
19 -20.5559 2.00000
20 -20.4977 2.00000
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120 -3.9374 2.00000
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128 -3.4983 2.00000
129 -3.4905 2.00000
130 -3.4839 2.00000
131 -3.4116 2.00000
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133 -3.3091 2.00000
134 -3.2175 2.00000
135 -3.2024 2.00000
136 -3.0916 2.00000
137 -3.0366 2.00000
138 -3.0050 2.00000
139 -2.8896 2.00000
140 -2.8055 2.00000
141 -2.7581 2.00000
142 -2.7392 2.00000
143 -2.6833 2.00000
144 -2.6349 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30390.29287-36137.14786 29906.16852 26.98504 107.50590 -0.45328
Hartree 34787.06475-29757.69328 33820.37902 -5.22654 95.69065 10.70631
E(xc) -1328.00560 -1329.60210 -1327.37591 0.25601 -0.10165 -0.25762
Local -69434.45818 61627.00896-67948.05276 -21.58232 -206.86076 -17.69825
n-local 889.05037 907.77148 908.01514 -1.32225 0.72369 4.30188
augment -22.55897 -20.65282 -24.11204 -0.00586 -0.13222 0.83742
Kinetic 4564.84619 4546.54068 4502.78346 0.18332 3.06928 1.89411
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2119032 -19.2183005 -17.6379151 -0.7125956 -0.1051081 -0.6694339
in kB -7.0172336 -14.6396786 -13.4358088 -0.5428248 -0.0800668 -0.5099461
external PRESSURE = -11.6975736 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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-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.809E+00 -.468E+01 0.191E-04 -.671E-04 -.920E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.470E+01 0.258E-04 -.203E-03 -.214E-04
0.396E+02 -.856E+02 -.279E+02 -.446E+02 0.867E+02 0.323E+02 0.495E+01 -.104E+01 -.434E+01 -.133E-03 0.310E-03 0.183E-03
0.933E+01 -.101E+03 0.171E+02 -.930E+01 0.105E+03 -.230E+02 0.130E+00 -.425E+01 0.579E+01 0.261E-03 0.759E-03 -.373E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.888E+00 -.470E+01 -.106E-04 -.196E-03 0.133E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.920E+00 0.463E+01 0.548E-05 -.660E-04 0.505E-05
-.253E+02 -.123E+03 0.241E+02 0.300E+02 0.129E+03 -.244E+02 -.471E+01 -.628E+01 0.287E+00 0.810E-04 0.594E-03 0.110E-03
0.378E+02 -.846E+02 0.311E+02 -.430E+02 0.856E+02 -.355E+02 0.519E+01 -.982E+00 0.439E+01 0.763E-04 0.296E-03 0.159E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.827E+00 -.470E+01 0.289E-04 -.737E-04 -.271E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 0.266E-04 -.204E-03 -.279E-04
0.328E+02 -.850E+02 -.322E+02 -.377E+02 0.860E+02 0.366E+02 0.485E+01 -.960E+00 -.443E+01 -.245E-03 0.287E-03 0.232E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.859E+00 -.470E+01 0.511E-05 -.201E-03 0.239E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.350E+02 -.528E+01 0.859E+00 0.465E+01 0.126E-04 -.665E-04 -.894E-05
-.159E+01 -.583E+02 0.116E+02 0.180E+01 0.522E+02 -.124E+02 -.297E+00 0.640E+01 0.107E+01 0.125E-04 -.117E-02 -.605E-05
0.262E+02 -.593E+03 -.541E+02 -.310E+02 0.606E+03 0.545E+02 0.487E+01 -.132E+02 -.640E+00 -.195E-04 0.682E-03 0.582E-03
-.200E+03 -.823E+03 -.592E+02 0.245E+03 0.838E+03 0.518E+02 -.447E+02 -.150E+02 0.747E+01 -.266E-02 0.250E-02 -.228E-02
0.119E+03 -.861E+03 0.334E+03 -.138E+03 0.878E+03 -.372E+03 0.189E+02 -.167E+02 0.375E+02 0.146E-02 0.158E-02 0.328E-02
0.468E+02 -.805E+03 -.324E+03 -.594E+02 0.820E+03 0.367E+03 0.127E+02 -.151E+02 -.431E+02 -.144E-02 0.227E-02 -.453E-02
0.179E+03 -.763E+03 -.315E+02 -.200E+03 0.774E+03 0.386E+02 0.213E+02 -.107E+02 -.723E+01 0.308E-02 0.381E-02 0.162E-02
0.144E+02 -.823E+03 -.288E+02 -.167E+02 0.867E+03 0.361E+02 0.237E+01 -.448E+02 -.744E+01 0.900E-05 -.382E-02 -.271E-03
-.230E+03 -.693E+03 0.232E+03 0.262E+03 0.694E+03 -.245E+03 -.325E+02 -.171E+01 0.131E+02 -.106E-02 0.402E-02 0.539E-02
-----------------------------------------------------------------------------------------------
-.828E+02 0.683E+02 0.420E+02 0.568E-13 0.114E-11 0.171E-12 0.828E+02 -.684E+02 -.420E+02 -.959E-03 0.390E-01 0.359E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51015 7.80152 0.67658 0.001028 -0.001047 0.000213
6.51528 9.75978 4.81534 -0.000429 -0.000243 -0.006595
0.76251 7.79276 2.08527 0.001323 0.001394 0.003383
0.76351 9.71691 3.44158 -0.000155 -0.007041 0.012227
6.59461 13.75666 4.76444 -0.047077 -0.099412 -0.000110
0.78840 13.61906 3.30182 0.040775 0.001045 0.016738
6.49033 11.63036 0.72284 0.019036 -0.023081 -0.003284
6.48253 5.82687 4.79280 -0.000325 0.000054 -0.003679
0.76093 11.61772 2.08210 0.001299 -0.007479 0.010544
0.73298 5.80655 3.39846 0.002874 -0.000044 0.004953
2.68905 16.70407 5.60178 -0.105320 -0.433163 0.275186
6.51526 7.80847 6.12396 -0.000648 -0.005056 0.003266
6.50812 9.74567 10.17654 0.011654 -0.010722 -0.009521
0.76498 7.84351 7.52914 0.002101 -0.005983 0.005326
0.77127 9.83439 8.81270 -0.004016 0.006395 0.006876
6.53056 13.61465 10.30520 0.044795 0.002981 0.009678
0.79734 13.75675 8.89568 -0.010657 -0.193817 0.012671
6.52297 11.76445 6.06797 0.008065 -0.008135 0.001560
6.48273 5.80830 10.21460 -0.000375 0.003745 -0.001778
0.77634 11.81202 7.47695 0.004113 0.088634 0.046059
0.73664 5.83916 8.83130 0.003395 0.004052 0.000615
2.67925 7.80192 0.67801 0.001492 -0.002412 -0.000191
2.68391 9.74345 4.80418 0.001444 0.037055 0.003758
4.59520 7.80813 2.08499 0.001918 -0.005901 0.006121
4.60388 9.73247 3.44611 -0.000409 -0.028180 0.011867
2.68259 13.69938 4.72154 0.087034 0.095085 0.061602
4.65260 13.73581 3.38813 -0.028781 -0.014738 -0.010100
2.71549 11.62527 0.74954 -0.010173 -0.013493 -0.007322
2.64746 5.81710 4.79167 0.002292 0.003446 -0.006522
4.61594 11.68979 2.17008 0.015293 -0.046627 -0.047171
4.56566 5.82074 3.40147 -0.000916 0.000611 0.001235
2.67500 7.79741 6.12123 0.002326 0.008529 -0.002009
2.69321 9.74943 10.18415 -0.008875 -0.000312 -0.001513
4.59411 7.82024 7.51580 -0.001102 0.004375 0.004670
4.60009 9.80033 8.79979 -0.001931 -0.007676 0.009289
2.71599 13.60448 10.33413 -0.024082 -0.008536 -0.000446
4.60749 13.71258 8.87648 -0.017885 0.043977 -0.046994
2.69605 11.73497 6.07453 -0.015223 0.113260 -0.023969
2.65304 5.80836 10.21615 -0.000375 0.004119 -0.002277
4.61049 11.77850 7.48539 -0.002487 -0.013215 -0.002765
4.56712 5.82644 8.82790 0.002376 0.001776 0.002964
4.54609 16.77930 8.05750 -0.247636 0.140383 -0.058050
2.55536 15.00192 5.67697 -0.096452 -0.017575 0.005205
0.86748 14.92872 2.25957 0.001022 0.026454 -0.022603
2.56581 4.51002 5.85495 0.003945 0.007235 0.002008
0.64782 4.49583 2.33993 0.003659 -0.000097 -0.001786
2.78567 14.93083 0.50562 0.034505 0.007437 0.009797
0.83714 15.30065 8.46844 -0.018333 0.139685 -0.012117
2.56596 4.50419 0.44494 0.003749 0.000205 0.001850
0.65129 4.55980 7.73570 0.002675 -0.000156 -0.001944
6.69390 14.96783 5.85415 0.069652 0.012862 0.046196
4.72589 14.97963 2.27223 0.030003 0.011637 -0.018120
6.39546 4.52344 5.85997 0.003320 -0.003030 0.001922
4.48317 4.51234 2.33972 0.002627 0.000848 -0.002147
6.60318 14.94738 0.47190 -0.010426 -0.002201 0.020652
4.56657 15.11400 8.05171 0.030369 0.124754 0.048452
6.39763 4.50402 0.44312 0.002869 0.000238 0.001718
4.48079 4.54028 7.74056 0.003934 -0.001820 -0.001925
0.10137 15.05371 1.61518 -0.018696 0.006658 -0.018746
7.15521 4.44125 6.51273 0.001259 -0.001395 -0.000575
1.40661 4.40622 1.68854 0.000797 -0.003371 -0.000412
2.01899 15.04825 1.15942 -0.001126 -0.000562 -0.000387
0.82164 15.86418 7.64276 0.160574 0.069430 -0.147854
7.15628 4.41126 1.09449 0.001143 -0.003158 -0.001058
1.41436 4.46137 7.08866 -0.000558 -0.002252 0.000986
7.30064 15.74422 5.79081 0.015455 0.094586 -0.009088
3.94953 15.08598 1.63488 -0.021175 0.004524 0.017928
3.32442 4.42571 6.50822 0.002051 -0.002374 -0.000801
5.24162 4.42016 1.68812 0.000630 -0.001562 0.000268
5.84998 15.05383 1.14383 -0.024183 0.028793 0.012615
3.32473 4.41555 1.09660 0.000787 -0.002902 0.000908
5.24217 4.45060 7.09034 0.001144 -0.005057 -0.000385
3.38647 19.04549 7.01685 -0.088993 0.302079 0.231736
3.41297 17.43830 6.98989 0.074763 0.028411 -0.215576
6.05925 17.23792 7.81291 -0.270237 -0.043101 0.005789
2.00848 17.27293 4.24619 0.249781 0.092561 0.165908
4.14650 17.22649 9.54021 0.148480 -0.106796 0.082923
1.05424 16.79551 6.36843 0.281149 -0.131771 -0.108967
3.34076 20.02148 7.17266 0.038961 -0.175656 -0.120152
4.26360 16.65949 4.93774 -0.344878 -0.078165 -0.248727
-----------------------------------------------------------------------------------
total drift: 0.019606 0.017084 0.064047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9251311155 eV
energy without entropy= -445.8461142463 energy(sigma->0) = -445.89879216
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.062 1.719
5 0.705 0.921 0.174 1.800
6 0.713 0.922 0.154 1.789
7 0.727 0.939 0.059 1.725
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 0.595 0.879 0.443 1.917
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.905 0.153 1.777
17 0.709 0.907 0.188 1.803
18 0.727 0.918 0.055 1.701
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 0.930 0.062 1.715
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.721
26 0.706 0.922 0.182 1.810
27 0.714 0.903 0.153 1.770
28 0.727 0.938 0.059 1.724
29 0.707 0.914 0.148 1.769
30 0.729 0.929 0.058 1.715
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.907 0.154 1.779
37 0.707 0.904 0.175 1.786
38 0.727 0.919 0.055 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.627 0.944 0.476 2.047
43 1.243 2.951 0.006 4.200
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.240 2.960 0.008 4.208
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.948 0.009 4.201
52 1.247 2.940 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 2.935 0.009 4.193
56 1.238 2.964 0.005 4.207
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 0.139 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 0.129 0.007 0.000 0.136
74 1.008 2.074 0.006 3.089
75 1.475 3.745 0.006 5.226
76 1.474 3.748 0.005 5.227
77 1.474 3.748 0.006 5.228
78 1.471 3.733 0.003 5.207
79 1.471 3.738 0.006 5.216
80 1.476 3.724 0.004 5.204
--------------------------------------------------
tot 61.80 110.30 5.02 177.12
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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): 815.330
User time (sec): 813.494
System time (sec): 1.836
Elapsed time (sec): 815.414
Maximum memory used (kb): 1606784.
Average memory used (kb): N/A
Minor page faults: 179854
Major page faults: 0
Voluntary context switches: 9738