iterations/neb0_image09_iter42_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 17:39:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.063- 13 2.36 3 2.38 24 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 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.63 6 2.38 18 2.38 27 2.39
6 0.105 0.538 0.306- 44 1.68 9 2.35 26 2.36 5 2.38
7 0.849 0.459 0.066- 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 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.660 0.518- 76 1.63 80 1.72 43 1.73 74 1.74 78 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 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- 33 2.36 13 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 0.103 0.544 0.820- 48 1.59 16 2.39 20 2.40 36 2.41
18 0.851 0.464 0.561- 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 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 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 0.386 0.444- 25 2.35 4 2.36 32 2.36 38 2.37
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.433- 43 1.62 6 2.36 27 2.36 38 2.37
27 0.608 0.541 0.310- 52 1.67 26 2.36 30 2.38 5 2.39
28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.198- 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 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.813- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.41
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.465 0.560- 26 2.37 23 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 18 2.38 35 2.38 38 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.587 0.663 0.746- 75 1.59 77 1.60 56 1.65 74 1.69
43 0.340 0.592 0.524- 26 1.62 11 1.73
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.604 0.781- 63 1.02 17 1.59
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 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.745- 37 1.62 42 1.65
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 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.111 0.626 0.701- 48 1.02
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.950 0.623 0.530- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.437 0.753 0.655- 79 0.97
74 0.442 0.690 0.648- 42 1.69 11 1.74
75 0.783 0.681 0.719- 42 1.59
76 0.266 0.683 0.391- 11 1.63
77 0.548 0.679 0.886- 42 1.60
78 0.142 0.662 0.585- 11 1.75
79 0.437 0.792 0.659- 73 0.97
80 0.555 0.660 0.452- 11 1.72
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)
0.849621530 0.307901150 0.062681050
0.850240040 0.385218420 0.444369620
0.099536180 0.307612920 0.192608490
0.099719980 0.383557160 0.317918680
0.860030230 0.542738080 0.439722800
0.105006940 0.538033030 0.305608050
0.848963620 0.458829630 0.066166490
0.845873820 0.229925400 0.442230330
0.099790760 0.458713460 0.192969800
0.095619270 0.229156970 0.313658430
0.350251090 0.660154580 0.518021810
0.850035470 0.308144090 0.565241210
0.849682290 0.384462780 0.938759490
0.099919600 0.309521890 0.694521570
0.100695090 0.388239660 0.812883390
0.852165350 0.537598480 0.951106750
0.103149920 0.543892330 0.820411450
0.851134100 0.464167900 0.560768910
0.845963460 0.229252340 0.942582770
0.101257710 0.466901060 0.690613010
0.096156540 0.230421640 0.815007030
0.349509960 0.307948550 0.062762740
0.349888670 0.385637630 0.444112600
0.599571750 0.308030480 0.192480280
0.600434240 0.383898000 0.318416660
0.354118300 0.540954810 0.433402250
0.608286280 0.541186630 0.310273420
0.353180020 0.458770610 0.068630310
0.345549390 0.229729800 0.442038650
0.602624550 0.460416990 0.197961950
0.595834150 0.229630700 0.313877310
0.349127670 0.308171710 0.564613110
0.350741040 0.384745040 0.939699410
0.599337390 0.308684070 0.693578620
0.599934220 0.386734210 0.812521970
0.353490370 0.537095650 0.953309700
0.600812810 0.541870860 0.818687430
0.351414090 0.464846690 0.560148040
0.346251440 0.229233160 0.942708340
0.601050610 0.465025410 0.690953240
0.595990030 0.229940350 0.814614460
0.587052360 0.662693220 0.746388430
0.340190110 0.591893900 0.523837920
0.112856160 0.589435830 0.208415250
0.334910720 0.178202340 0.540413990
0.084613110 0.177435900 0.215913380
0.364187580 0.589251820 0.046903310
0.109749970 0.604116100 0.780880940
0.334862210 0.177749940 0.041072710
0.084947210 0.179917360 0.713885810
0.875281830 0.590699470 0.538939900
0.616538570 0.591361970 0.210331070
0.834645240 0.178496100 0.540778000
0.585015570 0.178016330 0.215832860
0.861185750 0.589988310 0.044448750
0.594700280 0.597398630 0.744714240
0.834881700 0.177753410 0.040904500
0.584821380 0.179151140 0.714313860
0.012427250 0.594305540 0.149049950
0.933772950 0.175275750 0.601018140
0.183583990 0.173852780 0.155796380
0.263747480 0.594152830 0.106655310
0.111449180 0.625731570 0.701497770
0.933880450 0.174035690 0.100972180
0.184500860 0.175990900 0.654189050
0.949646890 0.622610990 0.530264520
0.514659370 0.595553580 0.152149670
0.433966910 0.174709690 0.600584550
0.683992390 0.174378620 0.155732750
0.762134860 0.594760440 0.105675530
0.433821610 0.174199960 0.101219440
0.684116230 0.175539510 0.654305650
0.436895210 0.753287570 0.655065150
0.441680080 0.689616860 0.647734810
0.782507400 0.680657030 0.718750630
0.265835750 0.683161880 0.391079710
0.547753360 0.678951800 0.886333360
0.141945360 0.661535980 0.585177910
0.436786510 0.791541910 0.658880800
0.554538890 0.660027330 0.451501620
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)
0.84962153 0.30790115 0.06268105
0.85024004 0.38521842 0.44436962
0.09953618 0.30761292 0.19260849
0.09971998 0.38355716 0.31791868
0.86003023 0.54273808 0.43972280
0.10500694 0.53803303 0.30560805
0.84896362 0.45882963 0.06616649
0.84587382 0.22992540 0.44223033
0.09979076 0.45871346 0.19296980
0.09561927 0.22915697 0.31365843
0.35025109 0.66015458 0.51802181
0.85003547 0.30814409 0.56524121
0.84968229 0.38446278 0.93875949
0.09991960 0.30952189 0.69452157
0.10069509 0.38823966 0.81288339
0.85216535 0.53759848 0.95110675
0.10314992 0.54389233 0.82041145
0.85113410 0.46416790 0.56076891
0.84596346 0.22925234 0.94258277
0.10125771 0.46690106 0.69061301
0.09615654 0.23042164 0.81500703
0.34950996 0.30794855 0.06276274
0.34988867 0.38563763 0.44411260
0.59957175 0.30803048 0.19248028
0.60043424 0.38389800 0.31841666
0.35411830 0.54095481 0.43340225
0.60828628 0.54118663 0.31027342
0.35318002 0.45877061 0.06863031
0.34554939 0.22972980 0.44203865
0.60262455 0.46041699 0.19796195
0.59583415 0.22963070 0.31387731
0.34912767 0.30817171 0.56461311
0.35074104 0.38474504 0.93969941
0.59933739 0.30868407 0.69357862
0.59993422 0.38673421 0.81252197
0.35349037 0.53709565 0.95330970
0.60081281 0.54187086 0.81868743
0.35141409 0.46484669 0.56014804
0.34625144 0.22923316 0.94270834
0.60105061 0.46502541 0.69095324
0.59599003 0.22994035 0.81461446
0.58705236 0.66269322 0.74638843
0.34019011 0.59189390 0.52383792
0.11285616 0.58943583 0.20841525
0.33491072 0.17820234 0.54041399
0.08461311 0.17743590 0.21591338
0.36418758 0.58925182 0.04690331
0.10974997 0.60411610 0.78088094
0.33486221 0.17774994 0.04107271
0.08494721 0.17991736 0.71388581
0.87528183 0.59069947 0.53893990
0.61653857 0.59136197 0.21033107
0.83464524 0.17849610 0.54077800
0.58501557 0.17801633 0.21583286
0.86118575 0.58998831 0.04444875
0.59470028 0.59739863 0.74471424
0.83488170 0.17775341 0.04090450
0.58482138 0.17915114 0.71431386
0.01242725 0.59430554 0.14904995
0.93377295 0.17527575 0.60101814
0.18358399 0.17385278 0.15579638
0.26374748 0.59415283 0.10665531
0.11144918 0.62573157 0.70149777
0.93388045 0.17403569 0.10097218
0.18450086 0.17599090 0.65418905
0.94964689 0.62261099 0.53026452
0.51465937 0.59555358 0.15214967
0.43396691 0.17470969 0.60058455
0.68399239 0.17437862 0.15573275
0.76213486 0.59476044 0.10567553
0.43382161 0.17419996 0.10121944
0.68411623 0.17553951 0.65430565
0.43689521 0.75328757 0.65506515
0.44168008 0.68961686 0.64773481
0.78250740 0.68065703 0.71875063
0.26583575 0.68316188 0.39107971
0.54775336 0.67895180 0.88633336
0.14194536 0.66153598 0.58517791
0.43678651 0.79154191 0.65888080
0.55453889 0.66002733 0.45150162
position of ions in cartesian coordinates (Angst):
6.51073475 7.79796611 0.67929084
6.51547445 9.75611875 4.81574911
0.76275570 7.79066633 2.08734828
0.76416418 9.71404535 3.44536739
6.59049766 13.74549316 4.76539031
0.80467868 13.62633212 3.31195390
6.50569312 11.62041098 0.71706346
6.48201567 5.82313667 4.79256507
0.76470657 11.61746883 2.09126389
0.73274003 5.80367525 3.39919796
2.68400913 16.71920692 5.61393704
6.51390681 7.80411885 6.12566596
6.51120036 9.73698126 10.17358067
0.76569389 7.83901329 7.52671083
0.77163654 9.83263528 8.80942865
6.53022829 13.61532662 10.30739114
0.79044815 13.77472593 8.89101219
6.52232572 11.75560907 6.07719848
6.48270259 5.80609061 10.21501455
0.77594796 11.82482963 7.48435275
0.73685718 5.83570454 8.83244309
2.67832977 7.79916657 0.68017613
2.68123187 9.76673574 4.81296372
4.59457828 7.80124154 2.08595884
4.60118762 9.72267753 3.45076413
2.71364394 13.70032971 4.69689287
4.66135859 13.70620083 3.36251372
2.70645381 11.61891622 0.74376451
2.64797953 5.81818286 4.79048778
4.61797219 11.66061277 2.14536512
4.56593667 5.81567303 3.40157002
2.67540025 7.80481836 6.11885907
2.68776366 9.74412983 10.18376683
4.59278235 7.81779449 7.51649184
4.59735592 9.79450795 8.80551184
2.70883205 13.60259185 10.33126508
4.60408864 13.72352977 8.87232854
2.69292131 11.77280024 6.07046995
2.65335941 5.80560486 10.21637538
4.60591093 11.77732654 7.48803991
4.56713120 5.82351529 8.82818870
4.49864094 16.78350103 8.08880548
2.60691083 14.99042329 5.67696774
0.86482804 14.92816972 2.25865025
2.56645434 4.51318810 5.85660692
0.64839872 4.49377709 2.33990944
2.79080584 14.92350944 0.50830337
0.84102500 15.29996517 8.46260978
2.56608260 4.50173053 0.44511564
0.65095896 4.55662304 7.73656613
6.70737219 14.96017292 5.84063182
4.72459672 14.97695152 2.27941249
6.39596994 4.52062793 5.86055179
4.48303281 4.50847718 2.33903682
6.59935252 14.94216194 0.48170266
4.55724772 15.12983718 8.07066184
6.39778196 4.50181841 0.44329270
4.48154472 4.53721760 7.74120502
0.09523126 15.05150097 1.61529306
7.15559549 4.43906870 6.51338985
1.40682247 4.40303028 1.68840588
2.02112331 15.04763340 1.15585132
0.85404621 15.84740289 7.60231372
7.15641928 4.40766269 1.09426177
1.41384854 4.45718073 7.08961682
7.27723908 15.76837045 5.74661447
3.94388622 15.08310908 1.64888553
3.32553183 4.42473255 6.50869092
5.24150208 4.41634781 1.68771630
5.84031565 15.06302186 1.14523319
3.32441838 4.41182303 1.09694139
5.24245108 4.44574874 7.09088045
3.34797168 19.07791166 7.09911135
3.38463862 17.46537452 7.01967055
5.99643246 17.23845607 7.78928745
2.03712594 17.30189441 4.23823250
4.19748877 17.19526908 9.60542507
1.08774149 16.75419254 6.34172516
3.34713870 20.04674872 7.14046254
4.24948697 16.71598417 4.89304045
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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 2354
Maximum index for augmentation-charges 4213 (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) : 0.2096558E+04 (-0.1161113E+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 = 24084.95205689
-Hartree energ DENC = -38259.55016778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21217750
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340226
eigenvalues EBANDS = -539.14650804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.55831372 eV
energy without entropy = 2096.55491147 energy(sigma->0) = 2096.55717964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2239198E+04 (-0.2149456E+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 = 24084.95205689
-Hartree energ DENC = -38259.55016778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21217750
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01497157
eigenvalues EBANDS = -2778.35578372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63939265 eV
energy without entropy = -142.65436422 energy(sigma->0) = -142.64438317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3234322E+03 (-0.3200383E+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 = 24084.95205689
-Hartree energ DENC = -38259.55016778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21217750
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01552246
eigenvalues EBANDS = -3101.75752203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.07162498 eV
energy without entropy = -466.05610252 energy(sigma->0) = -466.06645083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1304086E+02 (-0.1298680E+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 = 24084.95205689
-Hartree energ DENC = -38259.55016778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21217750
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01532453
eigenvalues EBANDS = -3114.79858459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.11248962 eV
energy without entropy = -479.09716509 energy(sigma->0) = -479.10738144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4709602E+00 (-0.4707046E+00)
number of electron 325.9999854 magnetization
augmentation part 12.2020657 magnetization
Broyden mixing:
rms(total) = 0.42713E+01 rms(broyden)= 0.42680E+01
rms(prec ) = 0.44541E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38259.55016778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21217750
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01533851
eigenvalues EBANDS = -3115.26953083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.58344984 eV
energy without entropy = -479.56811133 energy(sigma->0) = -479.57833700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3252205E+02 (-0.1427170E+02)
number of electron 325.9999879 magnetization
augmentation part 9.4507446 magnetization
Broyden mixing:
rms(total) = 0.27140E+01 rms(broyden)= 0.27121E+01
rms(prec ) = 0.27756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38664.98137632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43799331
PAW double counting = 19901.32225891 -19232.33818972
entropy T*S EENTRO = 0.01212370
eigenvalues EBANDS = -2697.34813826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.06139728 eV
energy without entropy = -447.07352098 energy(sigma->0) = -447.06543851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1989173E+01 (-0.7631036E+01)
number of electron 325.9999884 magnetization
augmentation part 9.1015704 magnetization
Broyden mixing:
rms(total) = 0.13671E+01 rms(broyden)= 0.13653E+01
rms(prec ) = 0.14340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9932
1.1935 0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38721.12915908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46896979
PAW double counting = 26884.17208534 -26215.22935999
entropy T*S EENTRO = -0.01520728
eigenvalues EBANDS = -2647.15182990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.05057001 eV
energy without entropy = -449.03536274 energy(sigma->0) = -449.04550092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.2890727E+01 (-0.8258892E+00)
number of electron 325.9999882 magnetization
augmentation part 9.1019169 magnetization
Broyden mixing:
rms(total) = 0.83184E+00 rms(broyden)= 0.83026E+00
rms(prec ) = 0.87889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
1.4915 1.1396 0.5478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38728.43638882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99379605
PAW double counting = 30801.97265035 -30132.60504935
entropy T*S EENTRO = -0.02900792
eigenvalues EBANDS = -2639.88977492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.15984349 eV
energy without entropy = -446.13083558 energy(sigma->0) = -446.15017419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5335851E+00 (-0.1286154E+01)
number of electron 325.9999880 magnetization
augmentation part 9.4079949 magnetization
Broyden mixing:
rms(total) = 0.46825E+00 rms(broyden)= 0.46548E+00
rms(prec ) = 0.54317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
2.1727 0.9651 0.9651 0.4651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38748.90964544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80132316
PAW double counting = 33231.52570273 -32562.05857273
entropy T*S EENTRO = -0.00711648
eigenvalues EBANDS = -2621.87905091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.69342856 eV
energy without entropy = -446.68631208 energy(sigma->0) = -446.69105640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.7106485E+00 (-0.5489167E-01)
number of electron 325.9999881 magnetization
augmentation part 9.1851606 magnetization
Broyden mixing:
rms(total) = 0.38477E+00 rms(broyden)= 0.38224E+00
rms(prec ) = 0.42619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
2.2361 1.0853 1.0853 0.8107 0.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38774.23817215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47163325
PAW double counting = 34924.42867269 -34255.21195001
entropy T*S EENTRO = -0.04373480
eigenvalues EBANDS = -2598.22316017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98278008 eV
energy without entropy = -445.93904528 energy(sigma->0) = -445.96820182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1338634E+00 (-0.3119176E+00)
number of electron 325.9999881 magnetization
augmentation part 9.3214989 magnetization
Broyden mixing:
rms(total) = 0.41766E+00 rms(broyden)= 0.41490E+00
rms(prec ) = 0.48658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
2.3189 1.4613 0.9446 0.9446 0.5826 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38779.70314739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86841540
PAW double counting = 34957.30910886 -34288.02715133
entropy T*S EENTRO = 0.01733192
eigenvalues EBANDS = -2593.41513208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11664352 eV
energy without entropy = -446.13397544 energy(sigma->0) = -446.12242083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1599067E+00 (-0.1132577E+00)
number of electron 325.9999882 magnetization
augmentation part 9.1373416 magnetization
Broyden mixing:
rms(total) = 0.29049E+00 rms(broyden)= 0.28727E+00
rms(prec ) = 0.32721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2111
2.3534 2.3534 0.9801 0.9801 0.9558 0.5385 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38778.28561248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09806797
PAW double counting = 34986.27215392 -34316.94469198
entropy T*S EENTRO = -0.05293339
eigenvalues EBANDS = -2594.87765198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95673683 eV
energy without entropy = -445.90380344 energy(sigma->0) = -445.93909237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3788070E-01 (-0.1471832E+00)
number of electron 325.9999881 magnetization
augmentation part 9.3222673 magnetization
Broyden mixing:
rms(total) = 0.34171E+00 rms(broyden)= 0.33964E+00
rms(prec ) = 0.39609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
2.3794 2.3794 0.9635 0.9635 0.9470 0.7175 0.4855 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38775.33908925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82446817
PAW double counting = 34665.59089143 -33996.09663329
entropy T*S EENTRO = -0.01907789
eigenvalues EBANDS = -2597.78910780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99461753 eV
energy without entropy = -445.97553964 energy(sigma->0) = -445.98825823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.8297955E-01 (-0.3032175E-01)
number of electron 325.9999881 magnetization
augmentation part 9.2378400 magnetization
Broyden mixing:
rms(total) = 0.31133E-01 rms(broyden)= 0.24746E-01
rms(prec ) = 0.29203E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
2.4060 2.4060 1.2160 0.9269 0.9269 0.7619 0.7619 0.4868 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38774.87734275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94225424
PAW double counting = 34677.64272806 -34008.15719475
entropy T*S EENTRO = -0.07638264
eigenvalues EBANDS = -2598.21963125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91163798 eV
energy without entropy = -445.83525534 energy(sigma->0) = -445.88617710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1038916E-01 (-0.2023893E-02)
number of electron 325.9999881 magnetization
augmentation part 9.2161540 magnetization
Broyden mixing:
rms(total) = 0.70140E-01 rms(broyden)= 0.69610E-01
rms(prec ) = 0.79732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
2.5977 2.5977 1.1913 0.9058 0.9058 0.8961 0.8961 0.6105 0.4848 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38775.41420304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01328730
PAW double counting = 34690.06526315 -34020.58254843
entropy T*S EENTRO = -0.07809167
eigenvalues EBANDS = -2597.75966555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92202714 eV
energy without entropy = -445.84393547 energy(sigma->0) = -445.89599658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9147302E-03 (-0.3851050E-02)
number of electron 325.9999881 magnetization
augmentation part 9.2483406 magnetization
Broyden mixing:
rms(total) = 0.56692E-01 rms(broyden)= 0.56191E-01
rms(prec ) = 0.66321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.9505 2.3290 1.7187 0.9740 0.9740 0.8732 0.7628 0.7628 0.5560 0.4877
0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38775.20493420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00489595
PAW double counting = 34631.84810651 -33962.34409638
entropy T*S EENTRO = -0.07582112
eigenvalues EBANDS = -2597.98502372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92294187 eV
energy without entropy = -445.84712074 energy(sigma->0) = -445.89766816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3011033E-03 (-0.1853972E-02)
number of electron 325.9999881 magnetization
augmentation part 9.2256169 magnetization
Broyden mixing:
rms(total) = 0.22744E-01 rms(broyden)= 0.22279E-01
rms(prec ) = 0.26208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
2.9699 2.3222 2.3222 0.9004 0.9004 0.9691 0.9691 0.7715 0.7715 0.5035
0.5035 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38775.22831545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05476425
PAW double counting = 34631.72170823 -33962.22756531
entropy T*S EENTRO = -0.07856010
eigenvalues EBANDS = -2597.99920568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92324297 eV
energy without entropy = -445.84468287 energy(sigma->0) = -445.89705627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2729798E-02 (-0.3097575E-03)
number of electron 325.9999881 magnetization
augmentation part 9.2360012 magnetization
Broyden mixing:
rms(total) = 0.24737E-01 rms(broyden)= 0.24598E-01
rms(prec ) = 0.29220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
3.2838 2.2774 2.2774 1.2416 0.9643 0.9643 0.9013 0.9013 0.7349 0.7349
0.3002 0.5047 0.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38775.12596648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05603841
PAW double counting = 34630.30361630 -33960.81739884
entropy T*S EENTRO = -0.07774569
eigenvalues EBANDS = -2598.09844758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92597277 eV
energy without entropy = -445.84822708 energy(sigma->0) = -445.90005754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1746298E-02 (-0.2315215E-03)
number of electron 325.9999881 magnetization
augmentation part 9.2278688 magnetization
Broyden mixing:
rms(total) = 0.14451E-01 rms(broyden)= 0.14236E-01
rms(prec ) = 0.16477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
3.5718 2.3836 2.3836 1.8798 0.9147 0.9147 0.9492 0.9492 0.8416 0.8416
0.6522 0.3002 0.4942 0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38774.41356657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03970556
PAW double counting = 34617.02456993 -33947.53304591
entropy T*S EENTRO = -0.07833018
eigenvalues EBANDS = -2598.80098299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92771907 eV
energy without entropy = -445.84938888 energy(sigma->0) = -445.90160901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2285643E-02 (-0.6504722E-04)
number of electron 325.9999881 magnetization
augmentation part 9.2281835 magnetization
Broyden mixing:
rms(total) = 0.19422E-01 rms(broyden)= 0.19400E-01
rms(prec ) = 0.22385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
4.0461 2.8451 2.3789 1.5925 1.0540 1.0540 1.0588 1.0588 0.8607 0.8607
0.7175 0.7175 0.3002 0.4970 0.4970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38773.99595826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03215542
PAW double counting = 34617.61779036 -33948.12381639
entropy T*S EENTRO = -0.07804068
eigenvalues EBANDS = -2599.21606626
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93000471 eV
energy without entropy = -445.85196403 energy(sigma->0) = -445.90399115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.5906001E-03 (-0.7463340E-04)
number of electron 325.9999881 magnetization
augmentation part 9.2336348 magnetization
Broyden mixing:
rms(total) = 0.79544E-02 rms(broyden)= 0.77433E-02
rms(prec ) = 0.89832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
4.7415 2.7306 2.4316 1.8206 1.0477 1.0477 1.0800 1.0800 0.8412 0.8412
0.7907 0.7907 0.3002 0.6532 0.4969 0.4969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38774.09714665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03999755
PAW double counting = 34621.63438165 -33952.14353725
entropy T*S EENTRO = -0.07802672
eigenvalues EBANDS = -2599.12019501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93059531 eV
energy without entropy = -445.85256859 energy(sigma->0) = -445.90458640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.4597284E-03 (-0.2039423E-04)
number of electron 325.9999881 magnetization
augmentation part 9.2310912 magnetization
Broyden mixing:
rms(total) = 0.22173E-02 rms(broyden)= 0.21852E-02
rms(prec ) = 0.25870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
6.0275 2.8322 2.2601 2.2601 1.3870 1.0499 1.0499 0.9609 0.9609 0.8851
0.8851 0.3002 0.7459 0.7459 0.6999 0.4975 0.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38773.96441957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03959244
PAW double counting = 34623.11344846 -33953.62112795
entropy T*S EENTRO = -0.07823687
eigenvalues EBANDS = -2599.25424265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93105504 eV
energy without entropy = -445.85281816 energy(sigma->0) = -445.90497608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.3099616E-03 (-0.1065795E-04)
number of electron 325.9999881 magnetization
augmentation part 9.2336866 magnetization
Broyden mixing:
rms(total) = 0.76867E-02 rms(broyden)= 0.76600E-02
rms(prec ) = 0.88233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
6.0167 2.8626 2.4453 1.9873 1.5734 1.1478 1.1478 0.9724 0.9724 0.8315
0.8315 0.8334 0.8334 0.3002 0.7371 0.7172 0.4976 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38773.89245052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03541498
PAW double counting = 34622.88658616 -33953.39380054
entropy T*S EENTRO = -0.07815244
eigenvalues EBANDS = -2599.32289374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93136500 eV
energy without entropy = -445.85321256 energy(sigma->0) = -445.90531418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1216594E-03 (-0.1386473E-04)
number of electron 325.9999881 magnetization
augmentation part 9.2306371 magnetization
Broyden mixing:
rms(total) = 0.42139E-02 rms(broyden)= 0.41450E-02
rms(prec ) = 0.48262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
6.6620 2.8843 2.4264 2.4264 1.3996 1.3996 1.1301 1.1301 0.9988 0.9988
0.8644 0.8644 0.3002 0.8426 0.8426 0.7175 0.7175 0.4977 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38773.85684239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03736350
PAW double counting = 34624.95387273 -33955.46228354
entropy T*S EENTRO = -0.07826414
eigenvalues EBANDS = -2599.35926392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93148666 eV
energy without entropy = -445.85322252 energy(sigma->0) = -445.90539861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1083529E-03 (-0.2216413E-05)
number of electron 325.9999881 magnetization
augmentation part 9.2311826 magnetization
Broyden mixing:
rms(total) = 0.21661E-02 rms(broyden)= 0.21659E-02
rms(prec ) = 0.24908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
6.9002 3.2398 2.3940 2.3940 1.5377 1.2005 1.2005 1.0035 1.0035 1.0752
1.0752 0.8504 0.8504 0.3002 0.7371 0.7371 0.7067 0.7067 0.4977 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38773.84168191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03703610
PAW double counting = 34624.95287177 -33955.46109639
entropy T*S EENTRO = -0.07820250
eigenvalues EBANDS = -2599.37445319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93159501 eV
energy without entropy = -445.85339251 energy(sigma->0) = -445.90552751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3890902E-04 (-0.7604570E-06)
number of electron 325.9999881 magnetization
augmentation part 9.2315301 magnetization
Broyden mixing:
rms(total) = 0.63329E-03 rms(broyden)= 0.62147E-03
rms(prec ) = 0.71536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
7.0967 3.2329 2.5804 2.3116 1.7063 1.1521 1.1521 1.0923 1.0923 1.0186
1.0186 0.8668 0.8668 0.3002 0.9201 0.4977 0.4977 0.7717 0.7717 0.7174
0.6903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38773.85222288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03787721
PAW double counting = 34625.50807963 -33956.01641735
entropy T*S EENTRO = -0.07819727
eigenvalues EBANDS = -2599.36468436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93163392 eV
energy without entropy = -445.85343665 energy(sigma->0) = -445.90556816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2544643E-04 (-0.2622353E-06)
number of electron 325.9999881 magnetization
augmentation part 9.2313357 magnetization
Broyden mixing:
rms(total) = 0.90851E-03 rms(broyden)= 0.90844E-03
rms(prec ) = 0.10636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
7.3791 3.4430 2.7033 2.4179 1.7308 1.7308 1.2237 1.2237 1.0604 1.0604
0.3002 0.9870 0.9870 0.8725 0.8725 0.4977 0.4977 0.8302 0.8302 0.7246
0.7246 0.7020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38773.84806743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03830494
PAW double counting = 34625.25435030 -33955.76287445
entropy T*S EENTRO = -0.07820869
eigenvalues EBANDS = -2599.36909514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93165937 eV
energy without entropy = -445.85345068 energy(sigma->0) = -445.90558980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3563757E-04 (-0.2440628E-06)
number of electron 325.9999881 magnetization
augmentation part 9.2312974 magnetization
Broyden mixing:
rms(total) = 0.11093E-02 rms(broyden)= 0.11091E-02
rms(prec ) = 0.12883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
7.6540 3.7708 2.9771 2.4715 1.8892 1.7475 1.1472 1.1472 1.0999 1.0999
0.9851 0.9851 0.3002 0.8542 0.8542 0.8967 0.8967 0.4977 0.4977 0.8260
0.7144 0.7144 0.6907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38773.82918348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03772473
PAW double counting = 34624.56254123 -33955.07105702
entropy T*S EENTRO = -0.07821168
eigenvalues EBANDS = -2599.38743989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93169500 eV
energy without entropy = -445.85348333 energy(sigma->0) = -445.90562444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1154261E-04 (-0.1150943E-06)
number of electron 325.9999881 magnetization
augmentation part 9.2315468 magnetization
Broyden mixing:
rms(total) = 0.29257E-03 rms(broyden)= 0.28597E-03
rms(prec ) = 0.32902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
7.7469 3.8709 3.1255 2.4738 1.8820 1.7923 1.1476 1.1476 1.2027 1.2027
0.9908 0.9908 0.3002 0.8562 0.8562 0.9398 0.9398 0.4977 0.4977 0.8163
0.8163 0.7235 0.7235 0.7006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38773.82329644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03750304
PAW double counting = 34624.28016624 -33954.78853866
entropy T*S EENTRO = -0.07820599
eigenvalues EBANDS = -2599.39326584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93170655 eV
energy without entropy = -445.85350055 energy(sigma->0) = -445.90563788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4380938E-05 (-0.7868310E-07)
number of electron 325.9999881 magnetization
augmentation part 9.2315468 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.95205689
-Hartree energ DENC = -38773.82028662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03747714
PAW double counting = 34624.29707825 -33954.80536936
entropy T*S EENTRO = -0.07820052
eigenvalues EBANDS = -2599.39634092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93171093 eV
energy without entropy = -445.85351041 energy(sigma->0) = -445.90564409
--------------------------------------------------------------------------------------------------------
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 -89.9324 2 -89.9334 3 -89.9242 4 -89.9115 5 -90.0666
6 -90.0741 7 -89.8074 8 -90.2737 9 -89.7939 10 -90.2659
11 -89.8577 12 -89.8937 13 -89.9327 14 -89.9199 15 -90.0178
16 -90.2452 17 -90.1818 18 -89.9085 19 -90.2596 20 -89.9746
21 -90.2740 22 -89.9283 23 -89.9357 24 -89.9293 25 -89.9048
26 -89.9544 27 -90.1334 28 -89.8036 29 -90.2761 30 -89.8266
31 -90.2676 32 -89.8943 33 -89.9363 34 -89.9067 35 -89.9860
36 -90.2152 37 -90.3308 38 -89.9057 39 -90.2590 40 -89.9756
41 -90.2719 42 -90.0151 43 -75.9662 44 -76.8368 45 -77.0448
46 -77.0464 47 -76.8159 48 -76.3704 49 -77.0475 50 -77.0545
51 -76.4193 52 -76.8263 53 -77.0388 54 -77.0459 55 -76.8497
56 -76.6133 57 -77.0493 58 -77.0449 59 -40.0237 60 -40.3557
61 -40.3844 62 -39.9478 63 -39.3209 64 -40.3826 65 -40.3581
66 -39.9272 67 -40.0143 68 -40.3651 69 -40.3818 70 -39.9447
71 -40.3825 72 -40.3538 73 -37.5633 74 -67.8781 75 -80.1915
76 -79.4650 77 -80.2641 78 -79.9237 79 -77.7704 80 -78.9753
E-fermi : -0.9569 XC(G=0): -5.5309 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6676 2.00000
2 -24.1578 2.00000
3 -24.1359 2.00000
4 -23.4633 2.00000
5 -22.7316 2.00000
6 -22.0749 2.00000
7 -21.7863 2.00000
8 -21.7431 2.00000
9 -21.6772 2.00000
10 -21.2571 2.00000
11 -21.2560 2.00000
12 -21.2541 2.00000
13 -21.2501 2.00000
14 -21.0920 2.00000
15 -21.0571 2.00000
16 -20.8184 2.00000
17 -20.7581 2.00000
18 -20.6816 2.00000
19 -20.6299 2.00000
20 -20.5291 2.00000
21 -20.4650 2.00000
22 -19.8885 2.00000
23 -14.8202 2.00000
24 -12.4341 2.00000
25 -11.7418 2.00000
26 -11.4302 2.00000
27 -11.3620 2.00000
28 -11.0085 2.00000
29 -10.9421 2.00000
30 -10.8103 2.00000
31 -10.6327 2.00000
32 -10.4844 2.00000
33 -10.4731 2.00000
34 -10.3670 2.00000
35 -10.3505 2.00000
36 -10.2486 2.00000
37 -10.1793 2.00000
38 -10.1344 2.00000
39 -10.1190 2.00000
40 -10.0591 2.00000
41 -9.7476 2.00000
42 -9.7201 2.00000
43 -9.6994 2.00000
44 -9.6341 2.00000
45 -9.5538 2.00000
46 -9.4024 2.00000
47 -9.2590 2.00000
48 -9.2372 2.00000
49 -9.0895 2.00000
50 -8.9043 2.00000
51 -8.8893 2.00000
52 -8.7417 2.00000
53 -8.6898 2.00000
54 -8.5439 2.00000
55 -8.3549 2.00000
56 -8.1470 2.00000
57 -7.9252 2.00000
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59 -7.8128 2.00000
60 -7.7763 2.00000
61 -7.7163 2.00000
62 -7.6319 2.00000
63 -7.4886 2.00000
64 -7.3161 2.00000
65 -7.1811 2.00000
66 -7.0760 2.00000
67 -7.0277 2.00000
68 -6.9812 2.00000
69 -6.9232 2.00000
70 -6.9117 2.00000
71 -6.8267 2.00000
72 -6.6961 2.00000
73 -6.5858 2.00000
74 -6.5228 2.00000
75 -6.3616 2.00000
76 -6.3392 2.00000
77 -6.2726 2.00000
78 -6.2588 2.00000
79 -6.1095 2.00000
80 -5.9598 2.00000
81 -5.9027 2.00000
82 -5.8778 2.00000
83 -5.7932 2.00000
84 -5.7724 2.00000
85 -5.6510 2.00000
86 -5.6020 2.00000
87 -5.5596 2.00000
88 -5.5175 2.00000
89 -5.4841 2.00000
90 -5.1938 2.00000
91 -5.1481 2.00000
92 -5.0910 2.00000
93 -5.0778 2.00000
94 -5.0680 2.00000
95 -5.0555 2.00000
96 -4.9989 2.00000
97 -4.9389 2.00000
98 -4.8523 2.00000
99 -4.8378 2.00000
100 -4.8013 2.00000
101 -4.7833 2.00000
102 -4.7294 2.00000
103 -4.7157 2.00000
104 -4.6844 2.00000
105 -4.6700 2.00000
106 -4.6356 2.00000
107 -4.5698 2.00000
108 -4.5264 2.00000
109 -4.4991 2.00000
110 -4.4853 2.00000
111 -4.4418 2.00000
112 -4.3289 2.00000
113 -4.2921 2.00000
114 -4.2178 2.00000
115 -4.2007 2.00000
116 -4.1773 2.00000
117 -4.1558 2.00000
118 -4.1247 2.00000
119 -4.0668 2.00000
120 -4.0081 2.00000
121 -3.9700 2.00000
122 -3.9004 2.00000
123 -3.8304 2.00000
124 -3.7948 2.00000
125 -3.7399 2.00000
126 -3.7033 2.00000
127 -3.6253 2.00000
128 -3.5960 2.00000
129 -3.5642 2.00000
130 -3.5577 2.00000
131 -3.5429 2.00000
132 -3.4945 2.00000
133 -3.3826 2.00000
134 -3.2764 2.00000
135 -3.2290 2.00000
136 -3.1661 2.00000
137 -2.8840 2.00000
138 -2.6806 2.00000
139 -2.6676 2.00000
140 -2.6079 2.00000
141 -2.5009 2.00000
142 -2.4282 2.00000
143 -2.4083 2.00000
144 -2.3692 2.00000
145 -2.3645 2.00000
146 -2.3142 2.00000
147 -2.2938 2.00000
148 -2.2892 2.00000
149 -2.2549 2.00000
150 -2.1553 2.00000
151 -2.0619 2.00000
152 -2.0382 2.00000
153 -2.0233 2.00000
154 -2.0029 2.00000
155 -1.9622 2.00000
156 -1.9024 2.00000
157 -1.8450 2.00000
158 -1.7364 2.00000
159 -1.6500 2.00001
160 -1.5178 2.00054
161 -1.0890 1.89038
162 -0.9961 1.32426
163 -0.9812 1.20396
164 -0.6557 -0.05473
165 0.2337 -0.00000
166 0.5616 -0.00000
167 0.5662 -0.00000
168 0.6263 -0.00000
169 0.6303 -0.00000
170 0.6358 -0.00000
171 0.8153 -0.00000
172 0.8467 -0.00000
173 0.8965 -0.00000
174 0.9069 -0.00000
175 1.0034 -0.00000
176 1.1005 -0.00000
177 1.1576 -0.00000
178 1.2892 -0.00000
179 1.5316 -0.00000
180 1.5421 -0.00000
181 1.6403 -0.00000
182 1.6548 -0.00000
183 1.9862 -0.00000
184 1.9991 -0.00000
185 2.0578 -0.00000
186 2.1449 -0.00000
187 2.1944 -0.00000
188 2.2341 -0.00000
189 2.3231 -0.00000
190 2.3646 -0.00000
191 2.3885 -0.00000
192 2.4069 -0.00000
193 2.4581 -0.00000
194 2.4993 -0.00000
195 2.5522 -0.00000
196 2.7193 -0.00000
197 2.7325 -0.00000
198 2.7747 -0.00000
199 2.9226 -0.00000
200 3.0019 -0.00000
201 3.0951 -0.00000
202 3.1137 -0.00000
203 3.1204 -0.00000
204 3.1539 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6667 2.00000
2 -24.1548 2.00000
3 -24.1378 2.00000
4 -23.4635 2.00000
5 -22.7304 2.00000
6 -22.0739 2.00000
7 -21.6300 2.00000
8 -21.6275 2.00000
9 -21.5968 2.00000
10 -21.5946 2.00000
11 -21.5081 2.00000
12 -21.4915 2.00000
13 -20.9384 2.00000
14 -20.9368 2.00000
15 -20.8990 2.00000
16 -20.8970 2.00000
17 -20.6825 2.00000
18 -20.6738 2.00000
19 -20.6611 2.00000
20 -20.6182 2.00000
21 -20.4937 2.00000
22 -19.8884 2.00000
23 -14.8192 2.00000
24 -11.9069 2.00000
25 -11.8975 2.00000
26 -11.2646 2.00000
27 -11.2512 2.00000
28 -11.0221 2.00000
29 -11.0120 2.00000
30 -10.9009 2.00000
31 -10.8896 2.00000
32 -10.7255 2.00000
33 -10.7041 2.00000
34 -10.5909 2.00000
35 -10.5559 2.00000
36 -10.3761 2.00000
37 -10.3691 2.00000
38 -10.3330 2.00000
39 -10.3222 2.00000
40 -9.7883 2.00000
41 -9.7583 2.00000
42 -9.6593 2.00000
43 -9.6426 2.00000
44 -9.5916 2.00000
45 -9.4752 2.00000
46 -9.4705 2.00000
47 -9.4660 2.00000
48 -9.3747 2.00000
49 -9.2228 2.00000
50 -8.7500 2.00000
51 -8.7024 2.00000
52 -8.5800 2.00000
53 -8.5378 2.00000
54 -8.5183 2.00000
55 -8.4377 2.00000
56 -8.2725 2.00000
57 -8.1075 2.00000
58 -7.7065 2.00000
59 -7.6619 2.00000
60 -7.6158 2.00000
61 -7.6033 2.00000
62 -7.5115 2.00000
63 -7.4142 2.00000
64 -7.2689 2.00000
65 -7.0226 2.00000
66 -6.9422 2.00000
67 -6.8314 2.00000
68 -6.7565 2.00000
69 -6.7200 2.00000
70 -6.5878 2.00000
71 -6.5031 2.00000
72 -6.4001 2.00000
73 -6.3038 2.00000
74 -6.1822 2.00000
75 -6.1149 2.00000
76 -6.0456 2.00000
77 -6.0310 2.00000
78 -5.9928 2.00000
79 -5.9120 2.00000
80 -5.8501 2.00000
81 -5.8423 2.00000
82 -5.7053 2.00000
83 -5.6337 2.00000
84 -5.5377 2.00000
85 -5.5329 2.00000
86 -5.4598 2.00000
87 -5.4480 2.00000
88 -5.4311 2.00000
89 -5.3794 2.00000
90 -5.3199 2.00000
91 -5.3025 2.00000
92 -5.2535 2.00000
93 -5.1838 2.00000
94 -5.1665 2.00000
95 -5.1168 2.00000
96 -5.0620 2.00000
97 -5.0431 2.00000
98 -5.0104 2.00000
99 -4.9714 2.00000
100 -4.9524 2.00000
101 -4.8723 2.00000
102 -4.8067 2.00000
103 -4.7716 2.00000
104 -4.7385 2.00000
105 -4.6446 2.00000
106 -4.6069 2.00000
107 -4.5979 2.00000
108 -4.5691 2.00000
109 -4.5483 2.00000
110 -4.4770 2.00000
111 -4.4470 2.00000
112 -4.4013 2.00000
113 -4.3729 2.00000
114 -4.3495 2.00000
115 -4.2806 2.00000
116 -4.2339 2.00000
117 -4.2159 2.00000
118 -4.1245 2.00000
119 -4.1165 2.00000
120 -4.0520 2.00000
121 -4.0209 2.00000
122 -3.9937 2.00000
123 -3.9431 2.00000
124 -3.9277 2.00000
125 -3.8715 2.00000
126 -3.8467 2.00000
127 -3.8280 2.00000
128 -3.7484 2.00000
129 -3.6930 2.00000
130 -3.6148 2.00000
131 -3.4258 2.00000
132 -3.4122 2.00000
133 -3.3851 2.00000
134 -3.3563 2.00000
135 -3.3111 2.00000
136 -3.3011 2.00000
137 -3.2114 2.00000
138 -3.1641 2.00000
139 -3.1254 2.00000
140 -3.1034 2.00000
141 -3.0577 2.00000
142 -2.9775 2.00000
143 -2.9484 2.00000
144 -2.8575 2.00000
145 -2.6344 2.00000
146 -2.5388 2.00000
147 -2.4089 2.00000
148 -2.4047 2.00000
149 -2.2924 2.00000
150 -2.2763 2.00000
151 -2.2078 2.00000
152 -2.2022 2.00000
153 -2.1144 2.00000
154 -2.1074 2.00000
155 -2.0091 2.00000
156 -1.9826 2.00000
157 -1.9617 2.00000
158 -1.9349 2.00000
159 -1.8926 2.00000
160 -1.8520 2.00000
161 -1.7899 2.00000
162 -1.7306 2.00000
163 -1.6531 2.00001
164 -0.9872 1.25256
165 0.3174 -0.00000
166 0.3295 -0.00000
167 0.7716 -0.00000
168 0.7821 -0.00000
169 1.4416 -0.00000
170 1.4913 -0.00000
171 1.5542 -0.00000
172 1.5603 -0.00000
173 1.5797 -0.00000
174 1.5975 -0.00000
175 1.7119 -0.00000
176 1.7193 -0.00000
177 1.8875 -0.00000
178 1.9194 -0.00000
179 2.1276 -0.00000
180 2.1543 -0.00000
181 2.1705 -0.00000
182 2.1915 -0.00000
183 2.2888 -0.00000
184 2.2953 -0.00000
185 2.3027 -0.00000
186 2.3297 -0.00000
187 2.3485 -0.00000
188 2.3731 -0.00000
189 2.5143 -0.00000
190 2.5428 -0.00000
191 2.5594 -0.00000
192 2.5926 -0.00000
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194 2.7736 -0.00000
195 3.2295 -0.00000
196 3.2473 -0.00000
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198 3.3733 -0.00000
199 3.4108 -0.00000
200 3.4236 -0.00000
201 3.4751 -0.00000
202 3.4782 -0.00000
203 3.5595 -0.00000
204 3.5967 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6671 2.00000
2 -24.1574 2.00000
3 -24.1354 2.00000
4 -23.4629 2.00000
5 -22.7310 2.00000
6 -22.0744 2.00000
7 -21.7691 2.00000
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11 -21.2551 2.00000
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128 -3.5097 2.00000
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130 -3.4846 2.00000
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138 -2.9140 2.00000
139 -2.8961 2.00000
140 -2.8072 2.00000
141 -2.7608 2.00000
142 -2.7433 2.00000
143 -2.6914 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 30255.18174-36048.56106 29878.26554 51.73939 57.40930 2.14999
Hartree 34665.70371-29675.07537 33783.12707 9.49296 68.00174 16.64752
E(xc) -1328.17649 -1329.73826 -1327.48708 0.28056 -0.15103 -0.24203
Local -69179.57134 61457.79828-67883.15914 -59.87683 -132.74538 -26.94466
n-local 888.98978 907.93610 908.45227 -1.22371 0.01525 4.03867
augment -22.27195 -20.77556 -24.19380 -0.19283 0.35191 0.90591
Kinetic 4568.06920 4545.92923 4501.62569 -1.06288 7.03672 2.66774
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5187169 -17.9299823 -18.8127893 -0.8433292 -0.0814955 -0.7768568
in kB -5.7274367 -13.6582930 -14.3307776 -0.6424121 -0.0620798 -0.5917763
external PRESSURE = -11.2388358 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.881E+02 0.309E+02 -.454E+02 0.892E+02 -.353E+02 0.511E+01 -.109E+01 0.440E+01 0.535E-04 -.377E-03 0.423E-04
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.805E+00 -.468E+01 -.185E-05 0.209E-03 -.189E-04
-.417E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.876E+00 0.471E+01 0.114E-04 0.892E-04 -.118E-04
0.404E+02 -.860E+02 -.277E+02 -.455E+02 0.871E+02 0.321E+02 0.501E+01 -.109E+01 -.432E+01 0.387E-04 -.379E-03 -.316E-04
0.900E+01 -.971E+02 0.157E+02 -.883E+01 0.101E+03 -.207E+02 -.517E-01 -.373E+01 0.544E+01 -.221E-03 -.541E-03 0.112E-03
-.417E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.899E+00 -.470E+01 0.436E-05 0.934E-04 0.156E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.927E+00 0.463E+01 -.119E-05 0.206E-03 0.146E-04
-.221E+02 -.127E+03 0.262E+02 0.262E+02 0.133E+03 -.267E+02 -.431E+01 -.636E+01 0.502E+00 -.103E-03 -.561E-03 -.661E-04
0.385E+02 -.843E+02 0.306E+02 -.438E+02 0.853E+02 -.349E+02 0.525E+01 -.987E+00 0.436E+01 0.324E-04 -.387E-03 0.143E-04
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.856E+00 -.469E+01 -.398E-05 0.203E-03 -.208E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 -.201E-05 0.901E-04 -.537E-05
0.328E+02 -.862E+02 -.315E+02 -.377E+02 0.872E+02 0.359E+02 0.487E+01 -.106E+01 -.436E+01 0.661E-04 -.379E-03 -.436E-04
-.416E+02 0.111E+03 -.311E+02 0.469E+02 -.112E+03 0.358E+02 -.530E+01 0.868E+00 -.471E+01 0.173E-04 0.877E-04 0.260E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.528E+01 0.872E+00 0.466E+01 -.599E-05 0.207E-03 0.131E-04
0.360E+01 -.527E+02 -.126E+01 -.365E+01 0.453E+02 0.921E+00 0.137E-01 0.715E+01 0.307E+00 -.293E-04 0.751E-03 0.352E-04
0.291E+02 -.593E+03 -.575E+02 -.343E+02 0.607E+03 0.577E+02 0.511E+01 -.142E+02 -.324E+00 0.103E-04 -.719E-03 -.338E-03
-.212E+03 -.821E+03 -.471E+02 0.256E+03 0.836E+03 0.378E+02 -.442E+02 -.149E+02 0.925E+01 0.243E-02 -.176E-02 0.108E-02
0.124E+03 -.862E+03 0.332E+03 -.140E+03 0.879E+03 -.370E+03 0.166E+02 -.169E+02 0.377E+02 -.104E-02 -.182E-02 -.157E-02
0.394E+02 -.804E+03 -.321E+03 -.486E+02 0.818E+03 0.365E+03 0.917E+01 -.138E+02 -.443E+02 0.936E-03 -.205E-02 0.255E-02
0.190E+03 -.750E+03 -.324E+02 -.214E+03 0.760E+03 0.401E+02 0.237E+02 -.971E+01 -.763E+01 -.279E-02 -.289E-02 -.121E-02
0.112E+02 -.820E+03 -.222E+02 -.113E+02 0.868E+03 0.242E+02 0.138E+00 -.470E+02 -.190E+01 -.110E-03 0.301E-02 0.205E-03
-.233E+03 -.702E+03 0.227E+03 0.264E+03 0.704E+03 -.241E+03 -.311E+02 -.275E+01 0.146E+02 0.770E-03 -.343E-02 -.325E-02
-----------------------------------------------------------------------------------------------
-.762E+02 0.731E+02 0.366E+02 0.568E-13 -.307E-11 -.142E-12 0.762E+02 -.731E+02 -.365E+02 0.384E-03 -.359E-01 -.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51073 7.79797 0.67929 0.002938 -0.005091 -0.009109
6.51547 9.75612 4.81575 -0.006297 -0.003199 0.009925
0.76276 7.79067 2.08735 0.004375 -0.000842 0.015573
0.76416 9.71405 3.44537 0.016977 0.004732 0.006221
6.59050 13.74549 4.76539 0.040176 -0.242565 -0.177052
0.80468 13.62633 3.31195 -0.111346 -0.050509 -0.110532
6.50569 11.62041 0.71706 -0.019784 0.012798 -0.020356
6.48202 5.82314 4.79257 0.002053 0.006041 0.007742
0.76471 11.61747 2.09126 -0.004025 0.020679 0.017189
0.73274 5.80368 3.39920 0.005376 0.004626 -0.002679
2.68401 16.71921 5.61394 0.713796 -0.485203 -0.319077
6.51391 7.80412 6.12567 0.005053 0.002084 -0.016517
6.51120 9.73698 10.17358 0.019688 0.014175 -0.011486
0.76569 7.83901 7.52671 0.006899 0.016003 0.014489
0.77164 9.83264 8.80943 0.002706 0.005884 -0.033244
6.53023 13.61533 10.30739 -0.003715 0.015436 0.029753
0.79045 13.77473 8.89101 -0.012091 -0.832586 0.242213
6.52233 11.75561 6.07720 0.005223 0.052178 -0.030536
6.48270 5.80609 10.21501 0.002920 0.001183 0.004878
0.77595 11.82483 7.48435 0.012694 0.037029 0.013180
0.73686 5.83570 8.83244 0.010288 0.012834 -0.012308
2.67833 7.79917 0.68018 -0.000220 -0.011457 -0.016675
2.68123 9.76674 4.81296 0.011102 -0.038205 0.028788
4.59458 7.80124 2.08596 0.002283 0.011617 0.016814
4.60119 9.72268 3.45076 -0.013899 0.009494 0.006571
2.71364 13.70033 4.69689 -0.023108 0.304051 0.296908
4.66136 13.70620 3.36251 0.092975 0.007593 0.014562
2.70645 11.61892 0.74376 0.009522 0.006438 -0.022836
2.64798 5.81818 4.79049 0.001593 0.020636 0.017234
4.61797 11.66061 2.14537 0.042746 0.040997 -0.007730
4.56594 5.81567 3.40157 -0.004952 -0.000887 -0.001708
2.67540 7.80482 6.11886 0.001262 0.013284 -0.031376
2.68776 9.74413 10.18377 -0.000915 -0.012168 0.000086
4.59278 7.81779 7.51649 -0.006722 0.003784 0.003647
4.59736 9.79451 8.80551 -0.005554 0.028530 -0.028851
2.70883 13.60259 10.33127 0.024036 -0.038545 0.026967
4.60409 13.72353 8.87233 -0.019586 -0.181090 0.078220
2.69292 11.77280 6.07047 -0.001985 -0.164797 0.026425
2.65336 5.80560 10.21638 -0.002829 0.007102 0.007123
4.60591 11.77733 7.48804 -0.004857 0.032851 0.012991
4.56713 5.82352 8.82819 0.002281 0.007714 -0.001211
4.49864 16.78350 8.08881 -0.040784 0.340246 -0.131738
2.60691 14.99042 5.67697 -0.060861 0.267493 -0.078921
0.86483 14.92817 2.25865 0.008961 0.034704 -0.017915
2.56645 4.51319 5.85661 -0.002298 0.006731 -0.001325
0.64840 4.49378 2.33991 -0.003170 -0.005904 0.000378
2.79081 14.92351 0.50830 -0.001985 0.019397 0.001586
0.84102 15.29997 8.46261 0.009312 1.116750 -0.857007
2.56608 4.50173 0.44512 -0.001641 -0.006721 0.000964
0.65096 4.55662 7.73657 -0.001588 -0.004376 0.001353
6.70737 14.96017 5.84063 0.199465 0.406544 0.168626
4.72460 14.97695 2.27941 0.036241 -0.001825 -0.062472
6.39597 4.52063 5.86055 -0.001562 -0.012670 0.000829
4.48303 4.50848 2.33904 -0.001974 -0.013271 0.000428
6.59935 14.94216 0.48170 -0.000568 0.013681 -0.002684
4.55725 15.12984 8.07066 -0.086814 -0.104843 -0.054465
6.39778 4.50182 0.44329 -0.002127 -0.007617 0.000387
4.48154 4.53722 7.74121 -0.000903 -0.007119 0.002431
0.09523 15.05150 1.61529 0.005831 -0.022210 0.018892
7.15560 4.43907 6.51339 0.002953 -0.001241 0.001615
1.40682 4.40303 1.68841 0.003815 0.001792 -0.000201
2.02112 15.04763 1.15585 -0.023172 0.007607 0.023677
0.85405 15.84740 7.60231 0.114825 -0.262684 0.475853
7.15642 4.40766 1.09426 0.002992 0.000808 0.000196
1.41385 4.45718 7.08962 0.002352 0.006646 0.001982
7.27724 15.76837 5.74661 -0.213706 -0.227424 0.013190
3.94389 15.08311 1.64889 -0.006504 0.023463 -0.017862
3.32553 4.42473 6.50869 0.001772 0.008487 -0.002258
5.24150 4.41635 1.68772 0.004054 -0.001548 -0.003041
5.84032 15.06302 1.14523 -0.008369 -0.004976 0.013995
3.32442 4.41182 1.09694 0.005147 -0.000327 0.002026
5.24245 4.44575 7.09088 0.005785 0.000544 -0.000048
3.34797 19.07791 7.09911 -0.038056 -0.329015 -0.033035
3.38464 17.46537 7.01967 -0.071446 -0.270318 -0.172711
5.99643 17.23846 7.78929 0.086565 0.091157 -0.013401
2.03713 17.30189 4.23823 -0.014222 0.004658 0.367614
4.19749 17.19527 9.60543 -0.042742 -0.036802 -0.021898
1.08774 16.75419 6.34173 -0.216745 -0.039061 0.070011
3.34714 20.04675 7.14046 -0.004906 0.525252 0.045621
4.24949 16.71598 4.89304 -0.441006 -0.148633 0.215112
-----------------------------------------------------------------------------------
total drift: 0.047867 -0.009742 0.053841
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9317109276 eV
energy without entropy= -445.8535104101 energy(sigma->0) = -445.90564409
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.063 1.720
5 0.705 0.920 0.176 1.801
6 0.714 0.920 0.153 1.787
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 0.593 0.872 0.437 1.902
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.902 0.153 1.774
17 0.710 0.918 0.197 1.825
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.909 0.054 1.689
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.707 0.928 0.182 1.817
27 0.714 0.908 0.154 1.776
28 0.727 0.940 0.059 1.725
29 0.706 0.914 0.148 1.768
30 0.728 0.930 0.058 1.716
31 0.707 0.915 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.719 0.905 0.154 1.778
37 0.707 0.904 0.178 1.789
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.915 0.055 1.695
41 0.706 0.915 0.149 1.770
42 0.630 0.954 0.484 2.068
43 1.244 2.942 0.006 4.191
44 1.247 2.939 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.195
48 1.241 2.957 0.008 4.206
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 4.200
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.937 0.009 4.193
56 1.238 2.971 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.142
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 0.128 0.005 0.000 0.134
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.139 0.005 0.000 0.145
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 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 0.134 0.007 0.001 0.142
74 1.008 2.072 0.006 3.087
75 1.474 3.750 0.006 5.230
76 1.474 3.747 0.005 5.225
77 1.474 3.749 0.006 5.228
78 1.471 3.745 0.003 5.219
79 1.471 3.748 0.007 5.225
80 1.476 3.721 0.004 5.201
--------------------------------------------------
tot 61.80 110.33 5.04 177.18
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 765.658
User time (sec): 763.926
System time (sec): 1.732
Elapsed time (sec): 765.721
Maximum memory used (kb): 1582100.
Average memory used (kb): N/A
Minor page faults: 171692
Major page faults: 0
Voluntary context switches: 8008