iterations/neb0_image03_iter63_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 22:17:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.657 0.528- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.825- 48 1.66 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.38
27 0.607 0.538 0.309- 52 1.68 5 2.36 30 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.354 0.593 0.523- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.028 0.622 0.736- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.622 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.726 0.651- 74 1.07
74 0.449 0.684 0.644- 73 1.07 11 1.68 42 1.68
75 0.798 0.675 0.718- 42 1.61
76 0.365 0.680 0.393- 11 1.60
77 0.560 0.679 0.880- 42 1.60
78 0.125 0.668 0.546- 11 1.62
79 0.455 0.786 0.639-
80 0.582 0.766 0.513-
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)
0.848474980 0.307212660 0.063049080
0.848894110 0.385270320 0.444888910
0.098452100 0.307094820 0.193148140
0.098642880 0.383353460 0.318107990
0.856098850 0.540944130 0.436790110
0.103316650 0.537497650 0.307451450
0.850652700 0.458958690 0.064550810
0.845216930 0.229348320 0.442137270
0.099493340 0.458481990 0.193087020
0.095107460 0.228597420 0.314036390
0.332225270 0.657290170 0.528429060
0.848942290 0.307720800 0.564639740
0.849456870 0.383920520 0.939045710
0.099084290 0.308365720 0.693861990
0.099423600 0.386609950 0.812225840
0.850952480 0.537826980 0.949057840
0.102142790 0.541573840 0.824761190
0.850078470 0.463964570 0.562936140
0.845161300 0.228512150 0.942566140
0.099121010 0.465331340 0.693369220
0.095292340 0.229468190 0.814789090
0.348305370 0.307058460 0.063029560
0.348769800 0.385445630 0.444609260
0.598296180 0.307182390 0.193157720
0.599029250 0.383615410 0.317906890
0.353911440 0.539980990 0.434284620
0.606557730 0.538319290 0.308671950
0.350506960 0.458020880 0.067173390
0.345151640 0.229303630 0.442014780
0.601917940 0.459015530 0.193351150
0.595150360 0.228654940 0.314083280
0.348666040 0.307816490 0.564168720
0.349190960 0.383692780 0.939364800
0.598573250 0.307916710 0.693470470
0.599184830 0.385799200 0.812423430
0.350708920 0.536508870 0.952332620
0.598452700 0.539369750 0.824546960
0.348852740 0.463812960 0.563324570
0.345156540 0.228458700 0.942658900
0.599344100 0.464078860 0.692540150
0.595082020 0.229277270 0.814738480
0.596959240 0.658962080 0.743257290
0.353548260 0.592942270 0.522821510
0.110963120 0.589768900 0.211894820
0.334243160 0.178001590 0.541097590
0.083934110 0.176895170 0.216058620
0.362942000 0.588785830 0.047457950
0.125536180 0.598959440 0.753605220
0.334080980 0.176905320 0.041024770
0.084290040 0.178573320 0.714573420
0.854018150 0.593512060 0.527348280
0.614376680 0.590168840 0.212022660
0.834063240 0.178088200 0.541327080
0.584225350 0.176990660 0.215988100
0.861773890 0.589998440 0.044851960
0.593854600 0.594315380 0.743586310
0.834106530 0.176946470 0.040935510
0.584206490 0.178301710 0.714774390
0.011240970 0.593345820 0.151334300
0.933251360 0.174776380 0.601509650
0.182826460 0.173352350 0.155849750
0.262321030 0.593861560 0.106417640
0.027704590 0.622034910 0.736165700
0.933012810 0.173444670 0.101170870
0.183573400 0.175027740 0.654526340
0.938498690 0.622231120 0.518362280
0.513088120 0.594020540 0.152757430
0.433376860 0.174521950 0.601249660
0.683104730 0.173516310 0.155725100
0.761523350 0.594244450 0.104809860
0.432974990 0.173443450 0.101267880
0.683444440 0.174909900 0.654628110
0.438122240 0.725823190 0.650729180
0.449284210 0.683736400 0.644081260
0.797704180 0.674871690 0.718286030
0.365295210 0.679941540 0.393059450
0.560258830 0.679378470 0.880356500
0.124891690 0.667750090 0.546266970
0.454778850 0.785810900 0.639298450
0.581604050 0.765602800 0.512992670
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)
0.84847498 0.30721266 0.06304908
0.84889411 0.38527032 0.44488891
0.09845210 0.30709482 0.19314814
0.09864288 0.38335346 0.31810799
0.85609885 0.54094413 0.43679011
0.10331665 0.53749765 0.30745145
0.85065270 0.45895869 0.06455081
0.84521693 0.22934832 0.44213727
0.09949334 0.45848199 0.19308702
0.09510746 0.22859742 0.31403639
0.33222527 0.65729017 0.52842906
0.84894229 0.30772080 0.56463974
0.84945687 0.38392052 0.93904571
0.09908429 0.30836572 0.69386199
0.09942360 0.38660995 0.81222584
0.85095248 0.53782698 0.94905784
0.10214279 0.54157384 0.82476119
0.85007847 0.46396457 0.56293614
0.84516130 0.22851215 0.94256614
0.09912101 0.46533134 0.69336922
0.09529234 0.22946819 0.81478909
0.34830537 0.30705846 0.06302956
0.34876980 0.38544563 0.44460926
0.59829618 0.30718239 0.19315772
0.59902925 0.38361541 0.31790689
0.35391144 0.53998099 0.43428462
0.60655773 0.53831929 0.30867195
0.35050696 0.45802088 0.06717339
0.34515164 0.22930363 0.44201478
0.60191794 0.45901553 0.19335115
0.59515036 0.22865494 0.31408328
0.34866604 0.30781649 0.56416872
0.34919096 0.38369278 0.93936480
0.59857325 0.30791671 0.69347047
0.59918483 0.38579920 0.81242343
0.35070892 0.53650887 0.95233262
0.59845270 0.53936975 0.82454696
0.34885274 0.46381296 0.56332457
0.34515654 0.22845870 0.94265890
0.59934410 0.46407886 0.69254015
0.59508202 0.22927727 0.81473848
0.59695924 0.65896208 0.74325729
0.35354826 0.59294227 0.52282151
0.11096312 0.58976890 0.21189482
0.33424316 0.17800159 0.54109759
0.08393411 0.17689517 0.21605862
0.36294200 0.58878583 0.04745795
0.12553618 0.59895944 0.75360522
0.33408098 0.17690532 0.04102477
0.08429004 0.17857332 0.71457342
0.85401815 0.59351206 0.52734828
0.61437668 0.59016884 0.21202266
0.83406324 0.17808820 0.54132708
0.58422535 0.17699066 0.21598810
0.86177389 0.58999844 0.04485196
0.59385460 0.59431538 0.74358631
0.83410653 0.17694647 0.04093551
0.58420649 0.17830171 0.71477439
0.01124097 0.59334582 0.15133430
0.93325136 0.17477638 0.60150965
0.18282646 0.17335235 0.15584975
0.26232103 0.59386156 0.10641764
0.02770459 0.62203491 0.73616570
0.93301281 0.17344467 0.10117087
0.18357340 0.17502774 0.65452634
0.93849869 0.62223112 0.51836228
0.51308812 0.59402054 0.15275743
0.43337686 0.17452195 0.60124966
0.68310473 0.17351631 0.15572510
0.76152335 0.59424445 0.10480986
0.43297499 0.17344345 0.10126788
0.68344444 0.17490990 0.65462811
0.43812224 0.72582319 0.65072918
0.44928421 0.68373640 0.64408126
0.79770418 0.67487169 0.71828603
0.36529521 0.67994154 0.39305945
0.56025883 0.67937847 0.88035650
0.12489169 0.66775009 0.54626697
0.45477885 0.78581090 0.63929845
0.58160405 0.76560280 0.51299267
position of ions in cartesian coordinates (Angst):
6.50194862 7.78052927 0.68327927
6.50516045 9.75743318 4.82137679
0.75444829 7.77754483 2.09319661
0.75591025 9.70888640 3.44741900
6.56037110 13.70005923 4.73360799
0.79172582 13.61277298 3.33193130
6.51863671 11.62367957 0.69955391
6.47698186 5.80852142 4.79155655
0.76242741 11.61160658 2.09253424
0.72881798 5.78950398 3.40329401
2.54587547 16.64666230 5.72672311
6.50552966 7.79339852 6.11914767
6.50947294 9.72324787 10.17668251
0.75929282 7.80973190 7.51956279
0.76189299 9.79136092 8.80230261
6.52093395 13.62111366 10.28518657
0.78273041 13.71600739 8.93815145
6.51423632 11.75045949 6.10068531
6.47655556 5.78734441 10.21483433
0.75957421 11.78507458 7.51422251
0.73023473 5.81155727 8.83008121
2.66909888 7.77662397 0.68306773
2.67265785 9.76187311 4.81834615
4.58480346 7.77976265 2.09330043
4.59042105 9.71552060 3.44523962
2.71205876 13.67566655 4.70645534
4.64811254 13.63358200 3.34515818
2.68596989 11.59992841 0.72797549
2.64493153 5.80738959 4.79022909
4.61255737 11.62511912 2.09539668
4.56069672 5.79096074 3.40380217
2.67186273 7.79582199 6.11404310
2.67588525 9.71748008 10.18014057
4.58692667 7.79836018 7.51531979
4.59161327 9.77082770 8.80444394
2.68751752 13.58773094 10.32067621
4.58600289 13.66018616 8.93582979
2.67329343 11.74661979 6.10489483
2.64496908 5.78599073 10.21583959
4.59283377 11.75335402 7.50523767
4.56017303 5.80672200 8.82953274
4.57455835 16.68900543 8.05487250
2.70927567 15.01697452 5.66595264
0.85032148 14.93660512 2.29635926
2.56133876 4.50810387 5.86401527
0.64319548 4.48008245 2.34148344
2.78126084 14.91170769 0.51431414
0.96199630 15.16936657 8.16701571
2.56009596 4.48033952 0.44459610
0.64592301 4.52258362 7.74401794
6.54442649 15.03140513 5.71501042
4.70802994 14.94673408 2.29774469
6.39151001 4.51029737 5.86650231
4.47697728 4.48250085 2.34071920
6.60385950 14.94241849 0.48607235
4.55076719 15.05175018 8.05843817
6.39184175 4.48138169 0.44362877
4.47683275 4.51570477 7.74619591
0.08614068 15.02719491 1.64004916
7.15159850 4.42642156 6.51871647
1.40101745 4.39035629 1.68898426
2.01019228 15.04025664 1.15327563
0.21230304 15.75378054 7.97801909
7.14977046 4.39269440 1.09641502
1.40674132 4.43278755 7.09327212
7.19180931 15.75874979 5.61762680
3.93184557 15.04428300 1.65547199
3.32101022 4.41997781 6.51589889
5.23469986 4.39450877 1.68763340
5.83562958 15.04995379 1.13585170
3.31793065 4.39266350 1.09746635
5.23730309 4.42980311 7.09437503
3.35737454 18.38234327 7.05212131
3.44290983 17.31644481 6.98007608
6.11288690 17.09193540 7.78425246
2.79929372 17.22033543 4.25968746
4.29331944 17.20607501 9.54065228
0.95705751 16.91157233 5.92003718
3.48501581 19.90160402 6.92824352
4.45689000 19.38980963 5.55943494
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2358
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097877E+04 (-0.1159941E+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 = 22458.97143989
-Hartree energ DENC = -36642.42745016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71620036
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00993533
eigenvalues EBANDS = -528.48002093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.87745738 eV
energy without entropy = 2097.86752205 energy(sigma->0) = 2097.87414560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236624E+04 (-0.2145907E+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 = 22458.97143989
-Hartree energ DENC = -36642.42745016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71620036
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00410534
eigenvalues EBANDS = -2765.09778389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.74613558 eV
energy without entropy = -138.75024092 energy(sigma->0) = -138.74750403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3249095E+03 (-0.3191591E+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 = 22458.97143989
-Hartree energ DENC = -36642.42745016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71620036
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03134122
eigenvalues EBANDS = -3089.97187515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.65567339 eV
energy without entropy = -463.62433217 energy(sigma->0) = -463.64522632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1316099E+02 (-0.1311590E+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 = 22458.97143989
-Hartree energ DENC = -36642.42745016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71620036
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02958316
eigenvalues EBANDS = -3103.13462286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.81666305 eV
energy without entropy = -476.78707989 energy(sigma->0) = -476.80680199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4497241E+00 (-0.4495188E+00)
number of electron 325.9999963 magnetization
augmentation part 12.3302331 magnetization
Broyden mixing:
rms(total) = 0.43247E+01 rms(broyden)= 0.43216E+01
rms(prec ) = 0.45273E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -36642.42745016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71620036
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02954928
eigenvalues EBANDS = -3103.58438080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.26638710 eV
energy without entropy = -477.23683782 energy(sigma->0) = -477.25653734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2357540E+02 (-0.1481822E+02)
number of electron 325.9999960 magnetization
augmentation part 7.8942077 magnetization
Broyden mixing:
rms(total) = 0.41909E+01 rms(broyden)= 0.41888E+01
rms(prec ) = 0.45965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5259
0.5259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37033.12054956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86183336
PAW double counting = 19950.62520628 -19282.14914886
entropy T*S EENTRO = 0.01882855
eigenvalues EBANDS = -2709.78047043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.69098657 eV
energy without entropy = -453.70981511 energy(sigma->0) = -453.69726275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5543277E-01 (-0.8318308E+01)
number of electron 325.9999989 magnetization
augmentation part 9.6053291 magnetization
Broyden mixing:
rms(total) = 0.21876E+01 rms(broyden)= 0.21846E+01
rms(prec ) = 0.23248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7575
1.1579 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37067.31757562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41549365
PAW double counting = 23465.11806633 -22794.72547385
entropy T*S EENTRO = -0.02063130
eigenvalues EBANDS = -2675.95874711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.63555380 eV
energy without entropy = -453.61492250 energy(sigma->0) = -453.62867670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6588170E+01 (-0.9857742E+00)
number of electron 325.9999988 magnetization
augmentation part 9.6424756 magnetization
Broyden mixing:
rms(total) = 0.13617E+01 rms(broyden)= 0.13616E+01
rms(prec ) = 0.14969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
0.3977 0.9501 1.9862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37115.61997560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23767916
PAW double counting = 29010.11130109 -28340.67635572
entropy T*S EENTRO = -0.01657879
eigenvalues EBANDS = -2624.93676786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.04738362 eV
energy without entropy = -447.03080483 energy(sigma->0) = -447.04185736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1259468E+00 (-0.2362614E+01)
number of electron 325.9999982 magnetization
augmentation part 8.8367010 magnetization
Broyden mixing:
rms(total) = 0.11841E+01 rms(broyden)= 0.11739E+01
rms(prec ) = 0.12339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8863
1.9649 0.9655 0.3847 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37141.90197826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54273314
PAW double counting = 34801.48234206 -34133.16458311
entropy T*S EENTRO = 0.05006484
eigenvalues EBANDS = -2604.03522319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.17333043 eV
energy without entropy = -447.22339526 energy(sigma->0) = -447.19001870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8075436E+00 (-0.3419478E+00)
number of electron 325.9999990 magnetization
augmentation part 8.7941309 magnetization
Broyden mixing:
rms(total) = 0.10927E+01 rms(broyden)= 0.10921E+01
rms(prec ) = 0.11507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8603
1.8808 0.9674 0.3974 0.5279 0.5279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37142.69938310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56151573
PAW double counting = 34882.61609532 -34214.04258791
entropy T*S EENTRO = 0.02733308
eigenvalues EBANDS = -2602.68207408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.36578686 eV
energy without entropy = -446.39311995 energy(sigma->0) = -446.37489789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.8887115E+00 (-0.6114205E-01)
number of electron 325.9999981 magnetization
augmentation part 8.8611555 magnetization
Broyden mixing:
rms(total) = 0.91288E+00 rms(broyden)= 0.91257E+00
rms(prec ) = 0.96707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
1.3637 1.3637 1.4428 0.8845 0.4305 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37141.63306266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.18775906
PAW double counting = 34421.51417727 -33752.56540349
entropy T*S EENTRO = 0.00597671
eigenvalues EBANDS = -2602.83983638
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47707540 eV
energy without entropy = -445.48305211 energy(sigma->0) = -445.47906763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1727546E-01 (-0.8860203E+00)
number of electron 325.9999987 magnetization
augmentation part 9.6803461 magnetization
Broyden mixing:
rms(total) = 0.11761E+01 rms(broyden)= 0.11655E+01
rms(prec ) = 0.12927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
2.2546 0.8715 0.8715 0.9739 0.9739 0.3858 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37148.70981336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.27770707
PAW double counting = 33333.75254845 -32663.95906671
entropy T*S EENTRO = -0.00874763
eigenvalues EBANDS = -2595.70029277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49435086 eV
energy without entropy = -445.48560323 energy(sigma->0) = -445.49143498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1126381E+01 (-0.1335862E+00)
number of electron 325.9999995 magnetization
augmentation part 8.9599195 magnetization
Broyden mixing:
rms(total) = 0.55401E+00 rms(broyden)= 0.53756E+00
rms(prec ) = 0.58611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8856
2.3450 0.9950 0.9950 0.8035 0.8035 0.4165 0.4165 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37150.19978297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91587657
PAW double counting = 34629.13724592 -33959.67604888
entropy T*S EENTRO = 0.02046710
eigenvalues EBANDS = -2594.41904147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36796964 eV
energy without entropy = -444.38843674 energy(sigma->0) = -444.37479201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1724705E+00 (-0.3934945E-01)
number of electron 325.9999992 magnetization
augmentation part 9.0819052 magnetization
Broyden mixing:
rms(total) = 0.20138E+00 rms(broyden)= 0.20115E+00
rms(prec ) = 0.21556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9235
2.3282 1.2521 1.2521 0.9650 0.6184 0.6184 0.5268 0.3751 0.3751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37153.99996184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91179787
PAW double counting = 34617.97039411 -33948.47151712
entropy T*S EENTRO = -0.02385793
eigenvalues EBANDS = -2590.43566838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19549919 eV
energy without entropy = -444.17164126 energy(sigma->0) = -444.18754655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7898993E-02 (-0.6387314E-02)
number of electron 325.9999990 magnetization
augmentation part 9.1466917 magnetization
Broyden mixing:
rms(total) = 0.98617E-01 rms(broyden)= 0.97574E-01
rms(prec ) = 0.10070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0079
2.4579 1.4747 1.4747 1.0340 1.0340 0.6748 0.6748 0.5095 0.3722 0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37156.87729402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92800716
PAW double counting = 34643.47087617 -33973.91378323
entropy T*S EENTRO = -0.02722397
eigenvalues EBANDS = -2587.62149640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18760020 eV
energy without entropy = -444.16037623 energy(sigma->0) = -444.17852554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3611141E-01 (-0.3696768E-02)
number of electron 325.9999990 magnetization
augmentation part 9.2388227 magnetization
Broyden mixing:
rms(total) = 0.19270E+00 rms(broyden)= 0.19110E+00
rms(prec ) = 0.21232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
2.3950 2.0522 1.1974 1.1974 1.0825 0.9552 0.6167 0.6167 0.4852 0.3696
0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37162.26365286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09215996
PAW double counting = 34756.05006593 -34086.45760324
entropy T*S EENTRO = -0.05981193
eigenvalues EBANDS = -2582.43818356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22371161 eV
energy without entropy = -444.16389968 energy(sigma->0) = -444.20377430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1289013E-01 (-0.1120824E-02)
number of electron 325.9999990 magnetization
augmentation part 9.1634544 magnetization
Broyden mixing:
rms(total) = 0.48026E-01 rms(broyden)= 0.46376E-01
rms(prec ) = 0.49740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0295
2.3519 1.7418 1.7418 1.1421 1.1421 0.8768 0.8768 0.6263 0.6263 0.4881
0.3700 0.3700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37163.29406725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16985260
PAW double counting = 34786.34067070 -34116.74815032
entropy T*S EENTRO = -0.03608490
eigenvalues EBANDS = -2581.49635641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21082148 eV
energy without entropy = -444.17473659 energy(sigma->0) = -444.19879318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.7032241E-02 (-0.3662957E-03)
number of electron 325.9999990 magnetization
augmentation part 9.1779031 magnetization
Broyden mixing:
rms(total) = 0.61539E-01 rms(broyden)= 0.61524E-01
rms(prec ) = 0.67934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
2.4219 2.4219 1.6951 1.2453 1.2453 0.9487 0.9487 0.6315 0.6315 0.7784
0.4824 0.3697 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37164.08692672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18485814
PAW double counting = 34793.57337446 -34123.97951908
entropy T*S EENTRO = -0.04111348
eigenvalues EBANDS = -2580.72184115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21785372 eV
energy without entropy = -444.17674024 energy(sigma->0) = -444.20414923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4437742E-03 (-0.4097778E-03)
number of electron 325.9999991 magnetization
augmentation part 9.1504495 magnetization
Broyden mixing:
rms(total) = 0.13095E-01 rms(broyden)= 0.11652E-01
rms(prec ) = 0.12727E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
2.8338 1.9343 1.9343 1.1906 1.1906 1.2072 1.0888 0.6316 0.6316 0.7220
0.7220 0.4800 0.3697 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37165.49788334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24614443
PAW double counting = 34816.51753458 -34146.93831190
entropy T*S EENTRO = -0.03099231
eigenvalues EBANDS = -2579.36721551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21740995 eV
energy without entropy = -444.18641764 energy(sigma->0) = -444.20707918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2464588E-02 (-0.1086316E-03)
number of electron 325.9999991 magnetization
augmentation part 9.1437070 magnetization
Broyden mixing:
rms(total) = 0.21554E-01 rms(broyden)= 0.21381E-01
rms(prec ) = 0.23529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
2.9212 2.1796 1.2689 1.2689 1.4088 1.1628 1.1628 0.9161 0.9161 0.6280
0.6280 0.6525 0.4828 0.3697 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37166.07099180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27167873
PAW double counting = 34833.97523841 -34164.40400777
entropy T*S EENTRO = -0.02853552
eigenvalues EBANDS = -2578.81657068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21987454 eV
energy without entropy = -444.19133902 energy(sigma->0) = -444.21036270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4501636E-03 (-0.4933488E-04)
number of electron 325.9999991 magnetization
augmentation part 9.1578660 magnetization
Broyden mixing:
rms(total) = 0.13368E-01 rms(broyden)= 0.13082E-01
rms(prec ) = 0.14878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
2.8755 2.0818 2.0818 1.3259 1.3259 1.0832 1.0832 0.9045 0.9045 0.6292
0.6292 0.7381 0.7381 0.4824 0.3697 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37166.50576506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27267497
PAW double counting = 34831.40446094 -34161.83422855
entropy T*S EENTRO = -0.03376192
eigenvalues EBANDS = -2578.37701919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22032470 eV
energy without entropy = -444.18656278 energy(sigma->0) = -444.20907073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7684382E-03 (-0.1334452E-04)
number of electron 325.9999991 magnetization
augmentation part 9.1513993 magnetization
Broyden mixing:
rms(total) = 0.39394E-02 rms(broyden)= 0.38089E-02
rms(prec ) = 0.47946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
3.8269 2.5575 2.5575 1.2183 1.2183 1.2388 1.2388 1.2635 0.6297 0.6297
0.8973 0.8973 0.7213 0.7213 0.3697 0.3697 0.4830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37166.77597622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27986626
PAW double counting = 34836.43726149 -34166.87387836
entropy T*S EENTRO = -0.03129614
eigenvalues EBANDS = -2578.11038425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22109314 eV
energy without entropy = -444.18979700 energy(sigma->0) = -444.21066109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2449580E-02 (-0.6748463E-04)
number of electron 325.9999991 magnetization
augmentation part 9.1545113 magnetization
Broyden mixing:
rms(total) = 0.78802E-02 rms(broyden)= 0.78477E-02
rms(prec ) = 0.87333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
3.7853 2.7820 2.2059 1.4910 1.2436 1.2436 1.1779 1.1779 0.6295 0.6295
0.8724 0.8724 0.7510 0.7510 0.3697 0.3697 0.4832 0.5452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37168.10456493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30042929
PAW double counting = 34841.60180530 -34172.04899722
entropy T*S EENTRO = -0.03247087
eigenvalues EBANDS = -2576.79305839
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22354272 eV
energy without entropy = -444.19107185 energy(sigma->0) = -444.21271910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5044499E-04 (-0.1095831E-04)
number of electron 325.9999991 magnetization
augmentation part 9.1551955 magnetization
Broyden mixing:
rms(total) = 0.73386E-02 rms(broyden)= 0.73379E-02
rms(prec ) = 0.81135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
4.1387 2.7306 2.2850 1.3207 1.3207 1.3314 1.0138 1.0138 1.0644 0.6291
0.6291 0.8305 0.8305 0.8337 0.3697 0.3697 0.4830 0.6430 0.6430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37168.13762028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29668740
PAW double counting = 34839.30397716 -34169.74987640
entropy T*S EENTRO = -0.03243008
eigenvalues EBANDS = -2576.75764504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22359316 eV
energy without entropy = -444.19116308 energy(sigma->0) = -444.21278314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2297095E-03 (-0.3485866E-05)
number of electron 325.9999991 magnetization
augmentation part 9.1506963 magnetization
Broyden mixing:
rms(total) = 0.39580E-02 rms(broyden)= 0.38253E-02
rms(prec ) = 0.42656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
4.9228 2.7953 2.0579 2.0579 1.3200 1.3200 1.0735 1.0735 1.0610 1.0610
0.6296 0.6296 0.8927 0.8927 0.3697 0.3697 0.4830 0.7431 0.6607 0.6607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37168.30466492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30135001
PAW double counting = 34844.44310072 -34174.89030999
entropy T*S EENTRO = -0.03078198
eigenvalues EBANDS = -2576.59583082
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22382287 eV
energy without entropy = -444.19304090 energy(sigma->0) = -444.21356221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3087061E-03 (-0.6253723E-05)
number of electron 325.9999991 magnetization
augmentation part 9.1504751 magnetization
Broyden mixing:
rms(total) = 0.39869E-02 rms(broyden)= 0.39786E-02
rms(prec ) = 0.44123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
5.2476 2.7612 2.1958 2.1958 1.3540 1.3540 1.0456 1.0456 1.1144 1.1144
0.6297 0.6297 0.9197 0.9197 0.3697 0.3697 0.4830 0.7809 0.7809 0.6859
0.6859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37168.43465538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29976512
PAW double counting = 34846.00930056 -34176.45489094
entropy T*S EENTRO = -0.03076172
eigenvalues EBANDS = -2576.46620332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22413158 eV
energy without entropy = -444.19336986 energy(sigma->0) = -444.21387767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.6002976E-04 (-0.1706649E-05)
number of electron 325.9999991 magnetization
augmentation part 9.1506387 magnetization
Broyden mixing:
rms(total) = 0.33822E-02 rms(broyden)= 0.33821E-02
rms(prec ) = 0.37363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
5.8888 2.7229 2.4460 2.4460 1.2793 1.2793 1.3378 1.3378 1.0134 1.0134
0.6296 0.6296 0.8989 0.8989 0.8861 0.8861 0.3697 0.3697 0.4830 0.7132
0.6787 0.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37168.46620531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29826269
PAW double counting = 34845.28373294 -34175.72816666
entropy T*S EENTRO = -0.03088361
eigenvalues EBANDS = -2576.43424575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22419161 eV
energy without entropy = -444.19330800 energy(sigma->0) = -444.21389707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.4699584E-04 (-0.1086368E-05)
number of electron 325.9999991 magnetization
augmentation part 9.1519610 magnetization
Broyden mixing:
rms(total) = 0.90241E-03 rms(broyden)= 0.85580E-03
rms(prec ) = 0.91445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
6.2641 2.9185 2.3063 2.3063 1.7935 1.3169 1.3169 1.0107 1.0107 1.0823
1.0823 1.0482 0.6296 0.6296 0.8823 0.8823 0.3697 0.3697 0.4830 0.7786
0.7786 0.6640 0.6640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37168.49553455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29620588
PAW double counting = 34844.02020377 -34174.46328415
entropy T*S EENTRO = -0.03135921
eigenvalues EBANDS = -2576.40378444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22423861 eV
energy without entropy = -444.19287940 energy(sigma->0) = -444.21378554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.3311388E-04 (-0.3707113E-06)
number of electron 325.9999991 magnetization
augmentation part 9.1524754 magnetization
Broyden mixing:
rms(total) = 0.93153E-03 rms(broyden)= 0.91475E-03
rms(prec ) = 0.99747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
6.6929 2.6648 2.6648 2.3683 2.3683 1.3486 1.3486 1.2057 1.2057 1.0770
1.0770 0.6296 0.6296 1.0313 0.9121 0.9121 0.8523 0.8523 0.3697 0.3697
0.4830 0.6730 0.6730 0.7056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37168.51511556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29565708
PAW double counting = 34843.15060109 -34173.59350480
entropy T*S EENTRO = -0.03154377
eigenvalues EBANDS = -2576.38367986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22427172 eV
energy without entropy = -444.19272795 energy(sigma->0) = -444.21375713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3189590E-04 (-0.2961549E-06)
number of electron 325.9999991 magnetization
augmentation part 9.1523775 magnetization
Broyden mixing:
rms(total) = 0.58743E-03 rms(broyden)= 0.58724E-03
rms(prec ) = 0.64744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
6.9881 2.9646 2.8252 2.2838 2.2838 1.3519 1.3519 1.1993 1.1993 1.0328
1.0328 1.0929 1.0929 0.6296 0.6296 0.9188 0.9188 0.3697 0.3697 0.4830
0.7985 0.7985 0.7523 0.6719 0.6719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37168.54573350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29559749
PAW double counting = 34842.42158092 -34172.86423243
entropy T*S EENTRO = -0.03149694
eigenvalues EBANDS = -2576.35333325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22430362 eV
energy without entropy = -444.19280668 energy(sigma->0) = -444.21380464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1234599E-04 (-0.1259419E-06)
number of electron 325.9999991 magnetization
augmentation part 9.1525205 magnetization
Broyden mixing:
rms(total) = 0.71696E-03 rms(broyden)= 0.71654E-03
rms(prec ) = 0.80161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
7.1006 3.3988 2.6077 2.2980 2.2980 1.4423 1.4423 1.1093 1.1093 1.1141
1.1141 1.2163 1.2163 0.6296 0.6296 0.3697 0.3697 0.8988 0.8988 0.8316
0.8316 0.4830 0.6717 0.6717 0.7389 0.7389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37168.54872831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29481580
PAW double counting = 34841.65350714 -34172.09571455
entropy T*S EENTRO = -0.03153871
eigenvalues EBANDS = -2576.34997144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22431596 eV
energy without entropy = -444.19277725 energy(sigma->0) = -444.21380306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6437367E-05 (-0.1811731E-06)
number of electron 325.9999991 magnetization
augmentation part 9.1525205 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.97143989
-Hartree energ DENC = -37168.54796952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29444317
PAW double counting = 34841.29043613 -34171.73249676
entropy T*S EENTRO = -0.03144787
eigenvalues EBANDS = -2576.35060164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22432240 eV
energy without entropy = -444.19287452 energy(sigma->0) = -444.21383977
--------------------------------------------------------------------------------------------------------
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 -89.7120 2 -89.7392 3 -89.7083 4 -89.7141 5 -89.8361
6 -89.8550 7 -89.5756 8 -90.0537 9 -89.5757 10 -90.0467
11 -90.3885 12 -89.6799 13 -89.7197 14 -89.6915 15 -89.7611
16 -89.8241 17 -89.8124 18 -89.6885 19 -90.0479 20 -89.6965
21 -90.0557 22 -89.7045 23 -89.7535 24 -89.7095 25 -89.7130
26 -89.9580 27 -89.8440 28 -89.5458 29 -90.0571 30 -89.5725
31 -90.0466 32 -89.6887 33 -89.7165 34 -89.6873 35 -89.7576
36 -89.7704 37 -89.9202 38 -89.7064 39 -90.0417 40 -89.7188
41 -90.0533 42 -90.3079 43 -76.5154 44 -76.6622 45 -76.8406
46 -76.8449 47 -76.5911 48 -76.3597 49 -76.8414 50 -76.8433
51 -76.3464 52 -76.6167 53 -76.8357 54 -76.8427 55 -76.6505
56 -76.4496 57 -76.8471 58 -76.8367 59 -39.8471 60 -40.1509
61 -40.1823 62 -39.8096 63 -40.3354 64 -40.1815 65 -40.1525
66 -40.1768 67 -39.7735 68 -40.1572 69 -40.1786 70 -39.8087
71 -40.1790 72 -40.1472 73 -37.8458 74 -68.0326 75 -80.6309
76 -80.4187 77 -80.4193 78 -80.8756 79 -79.3247 80 -78.8906
E-fermi : -0.7353 XC(G=0): -5.5523 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1555 2.00000
2 -24.9653 2.00000
3 -24.4717 2.00000
4 -24.4132 2.00000
5 -22.9651 2.00000
6 -21.5802 2.00000
7 -21.5369 2.00000
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10 -21.0496 2.00000
11 -21.0467 2.00000
12 -21.0435 2.00000
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16 -20.6884 2.00000
17 -20.6131 2.00000
18 -20.6111 2.00000
19 -20.5871 2.00000
20 -20.5500 2.00000
21 -20.4838 2.00000
22 -20.2878 2.00000
23 -16.0608 2.00000
24 -12.2212 2.00000
25 -11.5436 2.00000
26 -11.2236 2.00000
27 -11.1468 2.00000
28 -10.8043 2.00000
29 -10.7937 2.00000
30 -10.5942 2.00000
31 -10.4825 2.00000
32 -10.3048 2.00000
33 -10.2711 2.00000
34 -10.1770 2.00000
35 -10.1605 2.00000
36 -10.0782 2.00000
37 -10.0547 2.00000
38 -9.9377 2.00000
39 -9.9153 2.00000
40 -9.8961 2.00000
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42 -9.5473 2.00000
43 -9.4952 2.00000
44 -9.4846 2.00000
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48 -9.0274 2.00000
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50 -8.7470 2.00000
51 -8.7070 2.00000
52 -8.5721 2.00000
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54 -8.3322 2.00000
55 -8.2047 2.00000
56 -8.0122 2.00000
57 -7.9475 2.00000
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60 -7.6559 2.00000
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62 -7.5024 2.00000
63 -7.4381 2.00000
64 -7.4230 2.00000
65 -7.0086 2.00000
66 -6.9468 2.00000
67 -6.9368 2.00000
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69 -6.8490 2.00000
70 -6.8024 2.00000
71 -6.7623 2.00000
72 -6.7204 2.00000
73 -6.6604 2.00000
74 -6.6432 2.00000
75 -6.5907 2.00000
76 -6.5140 2.00000
77 -6.3853 2.00000
78 -6.2467 2.00000
79 -6.1741 2.00000
80 -6.1042 2.00000
81 -5.8852 2.00000
82 -5.7365 2.00000
83 -5.6767 2.00000
84 -5.6373 2.00000
85 -5.5910 2.00000
86 -5.5701 2.00000
87 -5.5204 2.00000
88 -5.5088 2.00000
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90 -5.4137 2.00000
91 -5.3881 2.00000
92 -5.2291 2.00000
93 -5.2222 2.00000
94 -5.0763 2.00000
95 -5.0183 2.00000
96 -4.9347 2.00000
97 -4.8739 2.00000
98 -4.8652 2.00000
99 -4.8595 2.00000
100 -4.8262 2.00000
101 -4.7406 2.00000
102 -4.6571 2.00000
103 -4.6426 2.00000
104 -4.5845 2.00000
105 -4.5720 2.00000
106 -4.5515 2.00000
107 -4.5060 2.00000
108 -4.4958 2.00000
109 -4.4430 2.00000
110 -4.3980 2.00000
111 -4.3966 2.00000
112 -4.3559 2.00000
113 -4.3025 2.00000
114 -4.2819 2.00000
115 -4.2687 2.00000
116 -4.2339 2.00000
117 -4.0944 2.00000
118 -4.0639 2.00000
119 -3.9835 2.00000
120 -3.9774 2.00000
121 -3.9370 2.00000
122 -3.9303 2.00000
123 -3.8533 2.00000
124 -3.6245 2.00000
125 -3.5981 2.00000
126 -3.5825 2.00000
127 -3.5643 2.00000
128 -3.4737 2.00000
129 -3.4479 2.00000
130 -3.4036 2.00000
131 -3.3651 2.00000
132 -3.3461 2.00000
133 -3.3159 2.00000
134 -3.3085 2.00000
135 -3.2036 2.00000
136 -3.0532 2.00000
137 -3.0128 2.00000
138 -2.5179 2.00000
139 -2.4916 2.00000
140 -2.4187 2.00000
141 -2.3241 2.00000
142 -2.2872 2.00000
143 -2.1910 2.00000
144 -2.1900 2.00000
145 -2.1776 2.00000
146 -2.1534 2.00000
147 -2.1081 2.00000
148 -2.1053 2.00000
149 -2.0812 2.00000
150 -2.0284 2.00000
151 -1.9845 2.00000
152 -1.9311 2.00000
153 -1.9179 2.00000
154 -1.8277 2.00000
155 -1.8095 2.00000
156 -1.6904 2.00000
157 -1.6431 2.00000
158 -1.6009 2.00000
159 -1.5114 2.00000
160 -1.3128 2.00035
161 -1.0607 2.04365
162 -0.8370 1.74970
163 -0.6832 0.57537
164 -0.5206 -0.06235
165 0.4458 -0.00000
166 0.7674 -0.00000
167 0.7719 -0.00000
168 0.8412 -0.00000
169 0.8430 -0.00000
170 0.8492 -0.00000
171 1.0205 -0.00000
172 1.0461 -0.00000
173 1.0835 -0.00000
174 1.1337 -0.00000
175 1.1927 -0.00000
176 1.3450 -0.00000
177 1.3599 -0.00000
178 1.5053 -0.00000
179 1.6928 -0.00000
180 1.7164 -0.00000
181 1.8354 -0.00000
182 1.8379 -0.00000
183 2.2007 -0.00000
184 2.2150 -0.00000
185 2.2816 -0.00000
186 2.3593 -0.00000
187 2.3700 -0.00000
188 2.4126 -0.00000
189 2.5342 -0.00000
190 2.5782 -0.00000
191 2.6008 -0.00000
192 2.6228 -0.00000
193 2.6493 -0.00000
194 2.6854 -0.00000
195 2.6876 -0.00000
196 2.9457 -0.00000
197 2.9525 -0.00000
198 3.0223 -0.00000
199 3.1183 -0.00000
200 3.2841 -0.00000
201 3.3118 -0.00000
202 3.3181 -0.00000
203 3.3319 -0.00000
204 3.3431 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1543 2.00000
2 -24.9653 2.00000
3 -24.4711 2.00000
4 -24.4127 2.00000
5 -22.9648 2.00000
6 -21.4235 2.00000
7 -21.4213 2.00000
8 -21.3904 2.00000
9 -21.3881 2.00000
10 -21.2862 2.00000
11 -21.2516 2.00000
12 -20.7313 2.00000
13 -20.7296 2.00000
14 -20.7002 2.00000
15 -20.6912 2.00000
16 -20.6890 2.00000
17 -20.6874 2.00000
18 -20.6367 2.00000
19 -20.5771 2.00000
20 -20.4903 2.00000
21 -20.4641 2.00000
22 -20.4239 2.00000
23 -16.0602 2.00000
24 -11.6941 2.00000
25 -11.6865 2.00000
26 -11.0753 2.00000
27 -11.0519 2.00000
28 -10.8422 2.00000
29 -10.8009 2.00000
30 -10.6898 2.00000
31 -10.6773 2.00000
32 -10.6030 2.00000
33 -10.4908 2.00000
34 -10.4229 2.00000
35 -10.3723 2.00000
36 -10.2135 2.00000
37 -10.1632 2.00000
38 -10.1479 2.00000
39 -10.1034 2.00000
40 -9.6228 2.00000
41 -9.5928 2.00000
42 -9.5400 2.00000
43 -9.4635 2.00000
44 -9.4220 2.00000
45 -9.3326 2.00000
46 -9.2625 2.00000
47 -9.2589 2.00000
48 -9.2014 2.00000
49 -9.1621 2.00000
50 -8.5746 2.00000
51 -8.5400 2.00000
52 -8.5135 2.00000
53 -8.3172 2.00000
54 -8.3142 2.00000
55 -8.2313 2.00000
56 -8.1415 2.00000
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58 -7.8450 2.00000
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60 -7.4102 2.00000
61 -7.4004 2.00000
62 -7.3468 2.00000
63 -7.3256 2.00000
64 -7.2179 2.00000
65 -7.2058 2.00000
66 -6.9923 2.00000
67 -6.8810 2.00000
68 -6.8050 2.00000
69 -6.7401 2.00000
70 -6.6844 2.00000
71 -6.5673 2.00000
72 -6.4970 2.00000
73 -6.4851 2.00000
74 -6.3737 2.00000
75 -6.2308 2.00000
76 -5.9645 2.00000
77 -5.8969 2.00000
78 -5.8541 2.00000
79 -5.8117 2.00000
80 -5.7602 2.00000
81 -5.7368 2.00000
82 -5.6940 2.00000
83 -5.6385 2.00000
84 -5.5501 2.00000
85 -5.5250 2.00000
86 -5.4646 2.00000
87 -5.4173 2.00000
88 -5.3801 2.00000
89 -5.3227 2.00000
90 -5.3025 2.00000
91 -5.2600 2.00000
92 -5.2411 2.00000
93 -5.2080 2.00000
94 -5.1513 2.00000
95 -5.1119 2.00000
96 -5.0578 2.00000
97 -5.0130 2.00000
98 -4.8716 2.00000
99 -4.8643 2.00000
100 -4.8400 2.00000
101 -4.8214 2.00000
102 -4.7817 2.00000
103 -4.7706 2.00000
104 -4.7496 2.00000
105 -4.7078 2.00000
106 -4.6752 2.00000
107 -4.5562 2.00000
108 -4.5397 2.00000
109 -4.5104 2.00000
110 -4.4268 2.00000
111 -4.4244 2.00000
112 -4.3832 2.00000
113 -4.3486 2.00000
114 -4.3197 2.00000
115 -4.2209 2.00000
116 -4.1973 2.00000
117 -4.1642 2.00000
118 -4.1417 2.00000
119 -4.0764 2.00000
120 -4.0457 2.00000
121 -3.9405 2.00000
122 -3.9171 2.00000
123 -3.8359 2.00000
124 -3.8087 2.00000
125 -3.7628 2.00000
126 -3.7072 2.00000
127 -3.6908 2.00000
128 -3.6709 2.00000
129 -3.5494 2.00000
130 -3.5043 2.00000
131 -3.4513 2.00000
132 -3.3381 2.00000
133 -3.2881 2.00000
134 -3.2383 2.00000
135 -3.2032 2.00000
136 -3.1748 2.00000
137 -3.1174 2.00000
138 -3.1091 2.00000
139 -2.9615 2.00000
140 -2.9432 2.00000
141 -2.9337 2.00000
142 -2.8868 2.00000
143 -2.7637 2.00000
144 -2.7314 2.00000
145 -2.5566 2.00000
146 -2.4809 2.00000
147 -2.2835 2.00000
148 -2.1967 2.00000
149 -2.1923 2.00000
150 -2.0795 2.00000
151 -2.0782 2.00000
152 -2.0301 2.00000
153 -2.0207 2.00000
154 -1.9152 2.00000
155 -1.9040 2.00000
156 -1.9000 2.00000
157 -1.7914 2.00000
158 -1.7866 2.00000
159 -1.7408 2.00000
160 -1.7073 2.00000
161 -1.6437 2.00000
162 -1.5685 2.00000
163 -1.5339 2.00000
164 -0.6823 0.56888
165 0.5109 -0.00000
166 0.5220 -0.00000
167 0.9838 -0.00000
168 0.9864 -0.00000
169 1.6841 -0.00000
170 1.7076 -0.00000
171 1.7493 -0.00000
172 1.7526 -0.00000
173 1.7702 -0.00000
174 1.7895 -0.00000
175 1.9235 -0.00000
176 1.9350 -0.00000
177 2.1262 -0.00000
178 2.1367 -0.00000
179 2.3329 -0.00000
180 2.3373 -0.00000
181 2.3914 -0.00000
182 2.4044 -0.00000
183 2.5025 -0.00000
184 2.5113 -0.00000
185 2.5190 -0.00000
186 2.5310 -0.00000
187 2.5486 -0.00000
188 2.5608 -0.00000
189 2.7386 -0.00000
190 2.7448 -0.00000
191 2.7748 -0.00000
192 2.7865 -0.00000
193 2.9406 -0.00000
194 2.9746 -0.00000
195 3.4702 -0.00000
196 3.4788 -0.00000
197 3.5555 -0.00000
198 3.5623 -0.00000
199 3.6330 -0.00000
200 3.6374 -0.00000
201 3.6569 -0.00000
202 3.6614 -0.00000
203 3.7553 -0.00000
204 3.7712 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1549 2.00000
2 -24.9648 2.00000
3 -24.4715 2.00000
4 -24.4129 2.00000
5 -22.9648 2.00000
6 -21.5635 2.00000
7 -21.5545 2.00000
8 -21.4427 2.00000
9 -21.0494 2.00000
10 -21.0491 2.00000
11 -21.0471 2.00000
12 -21.0437 2.00000
13 -20.8630 2.00000
14 -20.8448 2.00000
15 -20.7141 2.00000
16 -20.6877 2.00000
17 -20.6108 2.00000
18 -20.5890 2.00000
19 -20.5874 2.00000
20 -20.5703 2.00000
21 -20.4782 2.00000
22 -20.2906 2.00000
23 -16.0607 2.00000
24 -11.9708 2.00000
25 -11.9426 2.00000
26 -11.3307 2.00000
27 -11.2940 2.00000
28 -10.6946 2.00000
29 -10.6404 2.00000
30 -10.3275 2.00000
31 -10.2397 2.00000
32 -10.1955 2.00000
33 -10.1928 2.00000
34 -10.1274 2.00000
35 -10.0607 2.00000
36 -10.0247 2.00000
37 -10.0112 2.00000
38 -9.9904 2.00000
39 -9.9481 2.00000
40 -9.9262 2.00000
41 -9.9067 2.00000
42 -9.6075 2.00000
43 -9.5685 2.00000
44 -9.5157 2.00000
45 -9.5061 2.00000
46 -9.2178 2.00000
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48 -9.1542 2.00000
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50 -8.7180 2.00000
51 -8.6545 2.00000
52 -8.6377 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28408.93550-33878.21525 27928.18567 133.28518 -131.38138 -101.81580
Hartree 32847.37485-27595.77235 31916.91668 116.14370 -133.61225 -69.43140
E(xc) -1327.80806 -1329.23964 -1327.26788 0.14839 -0.04692 -0.14743
Local -65509.28412 57199.15046-64070.62965 -265.84465 272.76189 153.59201
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augment -24.76942 -18.38819 -26.47536 1.86779 -1.72625 4.18347
Kinetic 4562.47437 4552.06889 4504.16404 17.75167 -10.39896 11.29375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9581301 -17.9693652 -20.2229082 -0.0701324 -1.3309248 -1.0989155
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external PRESSURE = -10.7027910 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.260E+02 0.620E+03 0.501E+02 -.496E+02 -.641E+03 -.564E+02 0.237E+02 0.208E+02 0.632E+01 -.117E-03 0.137E-02 0.166E-03
0.262E+02 0.622E+03 -.499E+02 -.501E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.656E+01 -.119E-03 0.972E-03 -.491E-03
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0.263E+02 0.623E+03 0.505E+02 -.501E+02 -.643E+03 -.569E+02 0.238E+02 0.209E+02 0.645E+01 -.113E-03 0.564E-03 -.204E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.205E+02 -.603E+01 -.111E-03 0.101E-02 0.514E-03
0.434E+02 -.309E+03 0.438E+02 -.694E+02 0.307E+03 -.203E+02 0.258E+02 0.122E+01 -.235E+02 0.128E-03 -.283E-02 -.313E-03
-.466E+02 -.444E+03 -.246E+02 0.687E+02 0.465E+03 0.307E+02 -.221E+02 -.214E+02 -.605E+01 -.705E-04 -.307E-02 0.240E-03
0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.628E+01 -.119E-03 0.139E-02 0.159E-03
0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.652E+01 -.126E-03 0.956E-03 -.480E-03
-.455E+02 -.451E+03 0.607E+01 0.678E+02 0.472E+03 -.124E+02 -.224E+02 -.210E+02 0.635E+01 -.163E-03 -.305E-02 -.414E-03
-.475E+01 -.202E+03 -.101E+02 0.340E+01 0.197E+03 -.742E+01 0.135E+01 0.489E+01 0.175E+02 0.178E-03 -.254E-02 0.723E-03
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.646E+01 -.134E-03 0.595E-03 -.203E-03
0.260E+02 0.619E+03 -.506E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.607E+01 -.134E-03 0.973E-03 0.514E-03
0.396E+02 -.848E+02 0.310E+02 -.447E+02 0.856E+02 -.355E+02 0.506E+01 -.852E+00 0.448E+01 -.341E-04 -.470E-03 -.121E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.818E+00 -.467E+01 -.627E-04 0.228E-03 0.144E-04
-.417E+02 0.110E+03 0.313E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.865E+00 0.471E+01 -.715E-04 0.151E-03 -.239E-04
0.423E+02 -.863E+02 -.287E+02 -.474E+02 0.874E+02 0.331E+02 0.516E+01 -.112E+01 -.441E+01 -.177E-03 -.439E-03 0.126E-03
0.518E+02 -.115E+03 -.677E+01 -.585E+02 0.121E+03 0.497E+01 0.635E+01 -.530E+01 0.174E+01 -.326E-03 -.222E-03 -.282E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.857E+00 -.471E+01 -.740E-04 0.132E-03 -.116E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.858E+00 0.466E+01 -.748E-04 0.210E-03 0.135E-03
-.308E+02 -.120E+03 0.272E+02 0.361E+02 0.126E+03 -.279E+02 -.524E+01 -.618E+01 0.604E+00 0.230E-04 -.464E-03 -.123E-04
0.377E+02 -.823E+02 0.289E+02 -.428E+02 0.832E+02 -.333E+02 0.513E+01 -.904E+00 0.437E+01 -.265E-04 -.441E-03 0.177E-05
-.413E+02 0.109E+03 -.309E+02 0.466E+02 -.110E+03 0.356E+02 -.528E+01 0.850E+00 -.468E+01 -.850E-04 0.227E-03 -.238E-05
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.529E+01 0.853E+00 0.471E+01 -.880E-04 0.151E-03 -.121E-04
0.352E+02 -.850E+02 -.331E+02 -.403E+02 0.860E+02 0.375E+02 0.508E+01 -.967E+00 -.441E+01 -.135E-03 -.446E-03 0.622E-04
-.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.850E+00 -.471E+01 -.782E-04 0.129E-03 -.120E-03
-.412E+02 0.109E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.831E+00 0.466E+01 -.998E-04 0.207E-03 0.153E-03
0.214E+02 -.134E+03 -.249E+02 -.217E+02 0.139E+03 0.251E+02 0.470E+00 -.573E+01 -.389E+00 -.245E-03 -.631E-03 0.407E-03
0.303E+02 -.477E+03 -.418E+02 -.318E+02 0.477E+03 0.432E+02 0.143E+01 0.595E+00 -.141E+01 -.337E-03 -.310E-02 0.902E-03
-.209E+03 -.757E+03 -.560E+02 0.250E+03 0.771E+03 0.477E+02 -.414E+02 -.141E+02 0.828E+01 0.281E-03 -.279E-02 0.783E-03
-.245E+02 -.753E+03 0.340E+03 0.325E+02 0.772E+03 -.383E+03 -.788E+01 -.191E+02 0.436E+02 -.814E-03 -.355E-02 -.600E-03
0.428E+02 -.787E+03 -.329E+03 -.516E+02 0.803E+03 0.373E+03 0.889E+01 -.162E+02 -.437E+02 0.349E-03 -.244E-02 -.195E-03
0.197E+03 -.742E+03 0.493E+02 -.236E+03 0.753E+03 -.432E+02 0.395E+02 -.113E+02 -.617E+01 -.103E-03 -.301E-02 0.699E-04
0.115E+03 -.837E+03 -.166E+03 -.119E+03 0.850E+03 0.172E+03 0.404E+01 -.128E+02 -.597E+01 -.259E-02 0.218E-02 0.477E-02
-.181E+03 -.727E+03 0.260E+03 0.187E+03 0.726E+03 -.269E+03 -.642E+01 0.117E+01 0.886E+01 0.141E-02 -.663E-03 -.154E-02
-----------------------------------------------------------------------------------------------
-.682E+02 0.863E+01 0.119E+02 0.114E-12 0.568E-12 0.341E-12 0.683E+02 -.857E+01 -.120E+02 -.520E-02 -.391E-01 0.523E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50195 7.78053 0.68328 -0.004506 0.014634 0.005851
6.50516 9.75743 4.82138 -0.015150 -0.013567 0.001205
0.75445 7.77754 2.09320 -0.003630 0.004926 -0.000116
0.75591 9.70889 3.44742 -0.015472 -0.017146 -0.005268
6.56037 13.70006 4.73361 -0.027885 0.027331 0.016920
0.79173 13.61277 3.33193 0.032683 -0.005498 0.043822
6.51864 11.62368 0.69955 -0.013048 -0.022049 0.003285
6.47698 5.80852 4.79156 -0.000188 0.002516 0.001649
0.76243 11.61161 2.09253 0.018517 -0.008162 0.014407
0.72882 5.78950 3.40329 0.001102 0.008574 -0.003078
2.54588 16.64666 5.72672 -0.044181 -0.076121 0.127233
6.50553 7.79340 6.11915 0.000969 0.005223 -0.002995
6.50947 9.72325 10.17668 -0.003645 -0.033984 0.008098
0.75929 7.80973 7.51956 -0.007608 -0.015470 -0.010798
0.76189 9.79136 8.80230 0.004467 -0.032296 0.012650
6.52093 13.62111 10.28519 0.016403 -0.021243 -0.006338
0.78273 13.71601 8.93815 0.017841 0.057788 -0.047675
6.51424 11.75046 6.10069 -0.008243 0.000251 -0.003107
6.47656 5.78734 10.21483 0.000657 0.019519 0.007968
0.75957 11.78507 7.51422 -0.005226 0.022149 0.031738
0.73023 5.81156 8.83008 0.000289 0.003630 0.000710
2.66910 7.77662 0.68307 0.006784 0.006015 0.007871
2.67266 9.76187 4.81835 0.013633 -0.025191 -0.024998
4.58480 7.77976 2.09330 0.005571 0.024872 0.002076
4.59042 9.71552 3.44524 0.016705 -0.019932 -0.005446
2.71206 13.67567 4.70646 0.030026 0.015953 0.028990
4.64811 13.63358 3.34516 -0.051272 0.012488 0.044039
2.68597 11.59993 0.72798 0.013519 0.011025 -0.022464
2.64493 5.80739 4.79023 0.002297 0.001657 -0.000158
4.61256 11.62512 2.09540 -0.015495 0.003885 0.054890
4.56070 5.79096 3.40380 0.004983 0.016922 -0.009338
2.67186 7.79582 6.11404 -0.001151 -0.012727 0.010744
2.67589 9.71748 10.18014 0.005157 -0.012533 0.009685
4.58693 7.79836 7.51532 0.007688 -0.001943 -0.004099
4.59161 9.77083 8.80444 0.002788 -0.008418 0.006342
2.68752 13.58773 10.32068 -0.028959 0.015340 -0.034525
4.58600 13.66019 8.93583 -0.003758 0.081258 -0.043401
2.67329 11.74662 6.10489 0.010416 0.039524 -0.012717
2.64497 5.78599 10.21584 0.000374 0.005680 0.007748
4.59283 11.75335 7.50524 0.021291 0.007756 0.012814
4.56017 5.80672 8.82953 0.003358 -0.003736 0.003964
4.57456 16.68901 8.05487 -0.057131 -0.135818 -0.014390
2.70928 15.01697 5.66595 0.093198 -0.001834 -0.094742
0.85032 14.93661 2.29636 -0.014482 0.003642 -0.006873
2.56134 4.50810 5.86402 -0.005036 -0.000676 0.006259
0.64320 4.48008 2.34148 0.000246 0.000156 0.000602
2.78126 14.91171 0.51431 0.007621 0.001065 0.025794
0.96200 15.16937 8.16702 0.221837 -0.311504 0.124634
2.56010 4.48034 0.44460 -0.003289 -0.007791 0.000001
0.64592 4.52258 7.74402 -0.004326 0.000967 -0.003202
6.54443 15.03141 5.71501 -0.139296 -0.152762 -0.028397
4.70803 14.94673 2.29774 -0.000114 -0.009395 -0.001932
6.39151 4.51030 5.86650 -0.000330 -0.004200 0.002375
4.47698 4.48250 2.34072 -0.000750 0.001948 0.003341
6.60386 14.94242 0.48607 -0.012925 0.009746 0.007312
4.55077 15.05175 8.05844 -0.005451 -0.026024 0.001015
6.39184 4.48138 0.44363 0.001684 0.004707 -0.004127
4.47683 4.51570 7.74620 -0.002693 -0.006776 -0.002963
0.08614 15.02719 1.64005 -0.003338 0.017239 0.004100
7.15160 4.42642 6.51872 0.005383 -0.000313 0.002910
1.40102 4.39036 1.68898 0.005197 0.002504 0.000911
2.01019 15.04026 1.15328 0.008495 -0.015423 -0.007900
0.21230 15.75378 7.97802 -0.335813 0.220798 -0.064648
7.14977 4.39269 1.09642 0.001571 0.002130 -0.001193
1.40674 4.43279 7.09327 0.005915 0.005096 0.000505
7.19181 15.75875 5.61763 0.082168 0.101658 -0.023316
3.93185 15.04428 1.65547 0.012686 0.001079 0.017514
3.32101 4.41998 6.51590 0.005221 0.007724 0.000996
5.23470 4.39451 1.68763 0.001070 0.000309 0.001854
5.83563 15.04995 1.13585 0.011379 0.011232 0.001735
3.31793 4.39266 1.09747 0.003801 0.001275 -0.000867
5.23730 4.42980 7.09438 0.004729 0.000578 0.000288
3.35737 18.38234 7.05212 0.118972 -0.315964 -0.152181
3.44291 17.31644 6.98008 -0.114283 -0.146661 0.058078
6.11289 17.09194 7.78425 -0.096887 -0.009031 0.005100
2.79929 17.22034 4.25969 0.139759 -0.027656 0.045236
4.29332 17.20608 9.54065 0.047925 0.038980 0.035185
0.95706 16.91157 5.92004 -0.071889 0.076327 -0.034527
3.48502 19.90160 6.92824 0.242410 0.147367 -0.355817
4.45689 19.38981 5.55943 -0.141337 0.436399 0.223151
-----------------------------------------------------------------------------------
total drift: 0.024687 0.024178 -0.016621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2243223989 eV
energy without entropy= -444.1928745246 energy(sigma->0) = -444.21383977
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.926 0.061 1.710
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.165 1.793
6 0.710 0.927 0.152 1.789
7 0.726 0.939 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.916 0.148 1.771
11 0.628 0.949 0.478 2.055
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.922 0.060 1.706
16 0.710 0.928 0.152 1.790
17 0.705 0.922 0.164 1.791
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.148 1.771
20 0.726 0.916 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.924 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.930 0.062 1.715
26 0.704 0.915 0.167 1.786
27 0.711 0.920 0.151 1.782
28 0.726 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.722
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.931 0.153 1.794
37 0.703 0.919 0.170 1.792
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.952 0.483 2.062
43 1.237 2.971 0.005 4.213
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.945 0.010 4.201
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.945 0.010 4.199
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.975 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.004 0.000 0.140
74 0.961 2.258 0.008 3.227
75 1.472 3.752 0.005 5.229
76 1.475 3.749 0.006 5.229
77 1.474 3.751 0.006 5.231
78 1.471 3.758 0.005 5.234
79 1.500 3.570 0.003 5.072
80 1.503 3.547 0.002 5.052
--------------------------------------------------
tot 61.82 110.37 5.00 177.19
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 797.056
User time (sec): 795.208
System time (sec): 1.848
Elapsed time (sec): 797.121
Maximum memory used (kb): 1587880.
Average memory used (kb): N/A
Minor page faults: 183344
Major page faults: 0
Voluntary context switches: 8307