./iterations/neb0_image01_iter6_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 09:10:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 4 2.36 12 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.350 0.657 0.520- 76 1.60 78 1.61 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.098 0.540 0.822- 48 1.63 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 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 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.70
43 0.361 0.593 0.519- 11 1.63 26 1.66
44 0.112 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.360 0.589 0.046- 62 1.01 36 1.68
48 0.110 0.595 0.744- 63 0.99 17 1.63
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.017 0.622 0.738- 48 0.99
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.459 0.727 0.641- 74 1.06
74 0.471 0.685 0.633- 73 1.06 11 1.69 42 1.70
75 0.808 0.672 0.721- 42 1.62
76 0.390 0.680 0.386- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.146 0.670 0.537- 11 1.61
79 0.422 0.793 0.668- 80 1.61
80 0.577 0.796 0.568- 79 1.61
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)
0.847787550 0.306652220 0.063448320
0.848080400 0.385024110 0.444653690
0.097597910 0.306682850 0.193231670
0.098026290 0.382896650 0.318113160
0.853651870 0.540634460 0.434675460
0.103344350 0.537074900 0.308579620
0.849175950 0.457868030 0.065198160
0.844101140 0.228825870 0.441969020
0.099012840 0.458107470 0.193077770
0.094160960 0.228203370 0.314294830
0.350126610 0.657022820 0.520359420
0.847583950 0.307304580 0.564183170
0.849091440 0.383005160 0.938932500
0.097660930 0.307364700 0.693092910
0.098882050 0.385283540 0.812046240
0.849845170 0.536546000 0.949216150
0.097968040 0.540374770 0.822360210
0.849699960 0.463869460 0.562946710
0.844095090 0.228087650 0.942801810
0.098743950 0.463955210 0.692918790
0.094075180 0.228845310 0.815077210
0.347519210 0.306604980 0.063465940
0.348429660 0.384764280 0.444330750
0.597680510 0.306531090 0.192973770
0.598463360 0.382751130 0.317733330
0.355375670 0.538804020 0.433115280
0.605294310 0.536914910 0.307273530
0.348577600 0.457778620 0.065580440
0.344309550 0.228732110 0.441939740
0.599449930 0.457890620 0.192450520
0.594231290 0.228030580 0.313985480
0.347774990 0.307170610 0.564251390
0.348394470 0.382967960 0.939081550
0.597710360 0.307366870 0.693254470
0.598786540 0.385163660 0.812628480
0.347454120 0.536469700 0.950054250
0.597121900 0.538874620 0.824350830
0.349182760 0.463208250 0.563663350
0.343955280 0.228055170 0.942855660
0.599586580 0.463532200 0.692578440
0.594016530 0.228851410 0.815185870
0.603940300 0.658185570 0.740638200
0.361135300 0.592921470 0.518685400
0.111637840 0.589510330 0.212829940
0.333235650 0.177603400 0.541635930
0.083133900 0.176551400 0.216059820
0.360482400 0.588599760 0.045985580
0.110371700 0.595317500 0.743789330
0.333077970 0.176417860 0.041119150
0.083299890 0.177849300 0.714994290
0.842429100 0.595747440 0.516672370
0.613971730 0.588610180 0.209848170
0.833267660 0.177772130 0.541867200
0.583334150 0.176342040 0.215856860
0.862007600 0.589080760 0.044351320
0.591458750 0.594061890 0.742797590
0.833353480 0.176461130 0.041112920
0.583219110 0.177888210 0.715037940
0.011756360 0.593089860 0.152611930
0.932552550 0.174517800 0.602062280
0.182116270 0.173063430 0.155880480
0.261093390 0.593148620 0.106205700
0.017319780 0.622469670 0.737965770
0.932191690 0.173134250 0.101496060
0.182629660 0.174515760 0.654891260
0.939419430 0.620845150 0.519070700
0.512445490 0.592789860 0.151142140
0.432408680 0.174346130 0.601888460
0.682203070 0.172943080 0.155531150
0.762056130 0.593037050 0.104749360
0.432119710 0.172977470 0.101278410
0.682541530 0.174609750 0.654894330
0.458577200 0.727043370 0.640657780
0.470695820 0.685499410 0.633228100
0.807766220 0.672090000 0.721114220
0.389995010 0.680429520 0.386432300
0.561965800 0.681021620 0.874851000
0.145787300 0.670433870 0.537464760
0.422029380 0.793079020 0.667532150
0.576989440 0.796337370 0.568091040
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)
0.84778755 0.30665222 0.06344832
0.84808040 0.38502411 0.44465369
0.09759791 0.30668285 0.19323167
0.09802629 0.38289665 0.31811316
0.85365187 0.54063446 0.43467546
0.10334435 0.53707490 0.30857962
0.84917595 0.45786803 0.06519816
0.84410114 0.22882587 0.44196902
0.09901284 0.45810747 0.19307777
0.09416096 0.22820337 0.31429483
0.35012661 0.65702282 0.52035942
0.84758395 0.30730458 0.56418317
0.84909144 0.38300516 0.93893250
0.09766093 0.30736470 0.69309291
0.09888205 0.38528354 0.81204624
0.84984517 0.53654600 0.94921615
0.09796804 0.54037477 0.82236021
0.84969996 0.46386946 0.56294671
0.84409509 0.22808765 0.94280181
0.09874395 0.46395521 0.69291879
0.09407518 0.22884531 0.81507721
0.34751921 0.30660498 0.06346594
0.34842966 0.38476428 0.44433075
0.59768051 0.30653109 0.19297377
0.59846336 0.38275113 0.31773333
0.35537567 0.53880402 0.43311528
0.60529431 0.53691491 0.30727353
0.34857760 0.45777862 0.06558044
0.34430955 0.22873211 0.44193974
0.59944993 0.45789062 0.19245052
0.59423129 0.22803058 0.31398548
0.34777499 0.30717061 0.56425139
0.34839447 0.38296796 0.93908155
0.59771036 0.30736687 0.69325447
0.59878654 0.38516366 0.81262848
0.34745412 0.53646970 0.95005425
0.59712190 0.53887462 0.82435083
0.34918276 0.46320825 0.56366335
0.34395528 0.22805517 0.94285566
0.59958658 0.46353220 0.69257844
0.59401653 0.22885141 0.81518587
0.60394030 0.65818557 0.74063820
0.36113530 0.59292147 0.51868540
0.11163784 0.58951033 0.21282994
0.33323565 0.17760340 0.54163593
0.08313390 0.17655140 0.21605982
0.36048240 0.58859976 0.04598558
0.11037170 0.59531750 0.74378933
0.33307797 0.17641786 0.04111915
0.08329989 0.17784930 0.71499429
0.84242910 0.59574744 0.51667237
0.61397173 0.58861018 0.20984817
0.83326766 0.17777213 0.54186720
0.58333415 0.17634204 0.21585686
0.86200760 0.58908076 0.04435132
0.59145875 0.59406189 0.74279759
0.83335348 0.17646113 0.04111292
0.58321911 0.17788821 0.71503794
0.01175636 0.59308986 0.15261193
0.93255255 0.17451780 0.60206228
0.18211627 0.17306343 0.15588048
0.26109339 0.59314862 0.10620570
0.01731978 0.62246967 0.73796577
0.93219169 0.17313425 0.10149606
0.18262966 0.17451576 0.65489126
0.93941943 0.62084515 0.51907070
0.51244549 0.59278986 0.15114214
0.43240868 0.17434613 0.60188846
0.68220307 0.17294308 0.15553115
0.76205613 0.59303705 0.10474936
0.43211971 0.17297747 0.10127841
0.68254153 0.17460975 0.65489433
0.45857720 0.72704337 0.64065778
0.47069582 0.68549941 0.63322810
0.80776622 0.67209000 0.72111422
0.38999501 0.68042952 0.38643230
0.56196580 0.68102162 0.87485100
0.14578730 0.67043387 0.53746476
0.42202938 0.79307902 0.66753215
0.57698944 0.79633737 0.56809104
position of ions in cartesian coordinates (Angst):
6.49668077 7.76633545 0.68760594
6.49892491 9.75119761 4.81882765
0.74790254 7.76711120 2.09410185
0.75118526 9.69731714 3.44747502
6.54161964 13.69221646 4.71069098
0.79193809 13.60206633 3.34415757
6.50732022 11.59605730 0.70656941
6.46843145 5.79528975 4.78973318
0.75874529 11.60212141 2.09243399
0.72156485 5.77952419 3.40609479
2.68305523 16.63989134 5.63927033
6.49512057 7.78285725 6.11419970
6.50667261 9.70006528 10.17545562
0.74838547 7.78437987 7.51122807
0.75774304 9.75776799 8.80035623
6.51244852 13.58867131 10.28690221
0.75073889 13.68563950 8.91213141
6.51133576 11.74805072 6.10079986
6.46838508 5.77659344 10.21738834
0.75668476 11.75022244 7.50934109
0.72090751 5.79578209 8.83320364
2.66307446 7.76513904 0.68779689
2.67005133 9.74461711 4.81532786
4.58008552 7.76326769 2.09130692
4.58608457 9.69363167 3.44335871
2.72327930 13.64585837 4.69378290
4.63843083 13.59801439 3.33000314
2.67118501 11.59379289 0.71071228
2.63847851 5.79291516 4.78941587
4.59364476 11.59662942 2.08563632
4.55365380 5.77514808 3.40274228
2.66503453 7.77946430 6.11493902
2.66978166 9.69912315 10.17707092
4.58031426 7.78443482 7.51297894
4.58856113 9.75473189 8.80666612
2.66257567 13.58673892 10.29598492
4.57580483 13.64764640 8.93370428
2.67582241 11.73130478 6.10856628
2.63576371 5.77577085 10.21797193
4.59469192 11.73950920 7.50565262
4.55200807 5.79593658 8.83438122
4.62805491 16.66933938 8.02648874
2.76741592 15.01644773 5.62112854
0.85549193 14.93005652 2.30649340
2.55361811 4.49801923 5.86984940
0.63706339 4.47137607 2.34149644
2.76241268 14.90699524 0.49835769
0.84578937 15.07713007 8.06063835
2.55240979 4.46799401 0.44561892
0.63833539 4.50424694 7.74857902
6.45561844 15.08801881 5.59931281
4.70492676 14.90725914 2.27417918
6.38541341 4.50229252 5.87235573
4.47014792 4.46607377 2.33929691
6.60565044 14.91917714 0.48064679
4.53240755 15.04533024 8.04989061
6.38607105 4.46908987 0.44555140
4.46926636 4.50523238 7.74905207
0.09009016 15.02071241 1.65389516
7.14624345 4.41987271 6.52470546
1.39557519 4.38303904 1.68931729
2.00078476 15.02220058 1.15097878
0.13272321 15.76479136 7.99752692
7.14347814 4.38483264 1.09993919
1.39950935 4.41982104 7.09722686
7.19886503 15.72364844 5.62530413
3.92692103 15.01311455 1.63796667
3.31359096 4.41552496 6.52282173
5.22779035 4.37999103 1.68553151
5.83971233 15.01937494 1.13519605
3.31137655 4.38086200 1.09758046
5.23038400 4.42220145 7.09726013
3.51412294 18.41324580 6.94297493
3.60698914 17.36109516 6.86245756
6.18999332 17.02148576 7.81490229
2.98857076 17.23269411 4.18786731
4.30640012 17.24768975 9.48098775
1.11718266 16.97954228 5.82464534
3.23405334 20.08567788 7.23421947
4.42152778 20.16819950 6.15655030
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088840E+04 (-0.1160579E+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 = 21708.04025540
-Hartree energ DENC = -35892.03959141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72932706
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00186185
eigenvalues EBANDS = -536.97958908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.83961671 eV
energy without entropy = 2088.83775485 energy(sigma->0) = 2088.83899609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229427E+04 (-0.2142081E+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 = 21708.04025540
-Hartree energ DENC = -35892.03959141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72932706
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659660
eigenvalues EBANDS = -2766.41107814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.58713761 eV
energy without entropy = -140.59373421 energy(sigma->0) = -140.58933647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3206806E+03 (-0.3170957E+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 = 21708.04025540
-Hartree energ DENC = -35892.03959141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72932706
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01545616
eigenvalues EBANDS = -3087.06967008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.26778231 eV
energy without entropy = -461.25232615 energy(sigma->0) = -461.26263026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1370713E+02 (-0.1350716E+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 = 21708.04025540
-Hartree energ DENC = -35892.03959141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72932706
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03576078
eigenvalues EBANDS = -3100.75649509
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.97491194 eV
energy without entropy = -474.93915116 energy(sigma->0) = -474.96299168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.5307414E+00 (-0.5278893E+00)
number of electron 325.9999772 magnetization
augmentation part 12.3427335 magnetization
Broyden mixing:
rms(total) = 0.43357E+01 rms(broyden)= 0.43326E+01
rms(prec ) = 0.45399E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -35892.03959141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72932706
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02419061
eigenvalues EBANDS = -3101.29880662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.50565330 eV
energy without entropy = -475.48146269 energy(sigma->0) = -475.49758976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1847019E+02 (-0.2310642E+02)
number of electron 325.9999801 magnetization
augmentation part 7.8782595 magnetization
Broyden mixing:
rms(total) = 0.41087E+01 rms(broyden)= 0.41068E+01
rms(prec ) = 0.45086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5393
0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36276.64457923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.03470667
PAW double counting = 19960.98948235 -19292.61060118
entropy T*S EENTRO = 0.01720273
eigenvalues EBANDS = -2718.74380803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.03546708 eV
energy without entropy = -457.05266982 energy(sigma->0) = -457.04120133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.6640379E+01 (-0.4265159E+01)
number of electron 325.9999807 magnetization
augmentation part 9.4384006 magnetization
Broyden mixing:
rms(total) = 0.20213E+01 rms(broyden)= 0.20187E+01
rms(prec ) = 0.21208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
1.1560 0.3840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36319.38523094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43380029
PAW double counting = 23579.96558309 -22909.53668542
entropy T*S EENTRO = -0.02951605
eigenvalues EBANDS = -2669.76516895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.39508838 eV
energy without entropy = -450.36557232 energy(sigma->0) = -450.38524969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4631556E+01 (-0.8041491E+00)
number of electron 325.9999805 magnetization
augmentation part 9.5308661 magnetization
Broyden mixing:
rms(total) = 0.11664E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.12673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
0.4227 0.9401 2.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36365.16394476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.03422154
PAW double counting = 29055.16036524 -28385.55032679
entropy T*S EENTRO = -0.02375331
eigenvalues EBANDS = -2623.14222381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76353228 eV
energy without entropy = -445.73977897 energy(sigma->0) = -445.75561451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5570992E+00 (-0.2245000E+01)
number of electron 325.9999798 magnetization
augmentation part 8.9335339 magnetization
Broyden mixing:
rms(total) = 0.96173E+00 rms(broyden)= 0.95388E+00
rms(prec ) = 0.99460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
2.0096 0.9648 0.3982 0.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36403.41282452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51127493
PAW double counting = 34825.47513369 -34156.98468720
entropy T*S EENTRO = 0.03191144
eigenvalues EBANDS = -2590.86356946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.32063151 eV
energy without entropy = -446.35254295 energy(sigma->0) = -446.33126865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4294554E+00 (-0.1700893E+00)
number of electron 325.9999799 magnetization
augmentation part 8.8974555 magnetization
Broyden mixing:
rms(total) = 0.87061E+00 rms(broyden)= 0.87033E+00
rms(prec ) = 0.91019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
1.8287 0.9660 0.4292 0.7538 0.7538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36403.54399414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67197232
PAW double counting = 34965.85635795 -34297.18251172
entropy T*S EENTRO = 0.02255244
eigenvalues EBANDS = -2590.63768260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89117614 eV
energy without entropy = -445.91372858 energy(sigma->0) = -445.89869362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.9371345E+00 (-0.7103033E-01)
number of electron 325.9999798 magnetization
augmentation part 8.9522058 magnetization
Broyden mixing:
rms(total) = 0.62070E+00 rms(broyden)= 0.62060E+00
rms(prec ) = 0.65880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
1.9035 1.9035 1.1025 0.8948 0.4371 0.5982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36397.49697221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.00852451
PAW double counting = 34184.52575458 -33515.24194759
entropy T*S EENTRO = 0.00334626
eigenvalues EBANDS = -2595.67487677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95404161 eV
energy without entropy = -444.95738787 energy(sigma->0) = -444.95515703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2840245E+00 (-0.5043858E+00)
number of electron 325.9999809 magnetization
augmentation part 9.7449108 magnetization
Broyden mixing:
rms(total) = 0.13844E+01 rms(broyden)= 0.13739E+01
rms(prec ) = 0.15116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
2.2921 1.1341 1.1341 0.8284 0.8284 0.4175 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36405.53833284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.84664893
PAW double counting = 33788.58010729 -33118.65054472
entropy T*S EENTRO = 0.00097002
eigenvalues EBANDS = -2588.39904441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23806611 eV
energy without entropy = -445.23903614 energy(sigma->0) = -445.23838945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.8840016E+00 (-0.7484643E-01)
number of electron 325.9999799 magnetization
augmentation part 9.0172126 magnetization
Broyden mixing:
rms(total) = 0.36757E+00 rms(broyden)= 0.33906E+00
rms(prec ) = 0.37831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
2.3485 1.1876 1.1876 0.7144 0.7144 0.6894 0.4336 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36406.24127770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98539733
PAW double counting = 34623.10753707 -33953.48918638
entropy T*S EENTRO = 0.01820263
eigenvalues EBANDS = -2587.65686706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35406449 eV
energy without entropy = -444.37226712 energy(sigma->0) = -444.36013203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4617879E-01 (-0.1482137E-01)
number of electron 325.9999799 magnetization
augmentation part 9.0291217 magnetization
Broyden mixing:
rms(total) = 0.26009E+00 rms(broyden)= 0.25931E+00
rms(prec ) = 0.29134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
2.3355 1.2736 0.8438 0.8438 1.1109 0.8353 0.6143 0.4178 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36409.39075574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94798641
PAW double counting = 34669.37286433 -33999.75625872
entropy T*S EENTRO = -0.00407680
eigenvalues EBANDS = -2584.49213238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40024328 eV
energy without entropy = -444.39616648 energy(sigma->0) = -444.39888435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.5646586E-01 (-0.1657934E-02)
number of electron 325.9999801 magnetization
augmentation part 9.1262190 magnetization
Broyden mixing:
rms(total) = 0.78946E-01 rms(broyden)= 0.77054E-01
rms(prec ) = 0.85712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
2.3490 1.2235 1.2235 1.2539 1.2539 0.7180 0.7180 0.6282 0.4237 0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36413.12484781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99198195
PAW double counting = 34722.02271707 -34052.38708585
entropy T*S EENTRO = -0.02865148
eigenvalues EBANDS = -2580.74002091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34377742 eV
energy without entropy = -444.31512594 energy(sigma->0) = -444.33422693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1575248E-01 (-0.8543568E-03)
number of electron 325.9999801 magnetization
augmentation part 9.1194239 magnetization
Broyden mixing:
rms(total) = 0.80610E-01 rms(broyden)= 0.80587E-01
rms(prec ) = 0.90909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
2.6251 1.6640 1.6640 1.2193 0.8995 0.8995 0.8086 0.8086 0.6548 0.4224
0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36416.32297140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09189518
PAW double counting = 34796.34189717 -34126.73112114
entropy T*S EENTRO = -0.02665574
eigenvalues EBANDS = -2577.63470357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35952990 eV
energy without entropy = -444.33287416 energy(sigma->0) = -444.35064465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4035396E-02 (-0.8027561E-02)
number of electron 325.9999802 magnetization
augmentation part 9.1586812 magnetization
Broyden mixing:
rms(total) = 0.39854E-01 rms(broyden)= 0.37787E-01
rms(prec ) = 0.41210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
2.5235 2.5235 1.2867 1.2867 0.9966 0.9966 0.8224 0.8224 0.5871 0.5871
0.4223 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36423.27949643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27618918
PAW double counting = 34932.34640842 -34262.77049473
entropy T*S EENTRO = -0.01973349
eigenvalues EBANDS = -2570.83856786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36356530 eV
energy without entropy = -444.34383181 energy(sigma->0) = -444.35698747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6018321E-02 (-0.2811893E-03)
number of electron 325.9999802 magnetization
augmentation part 9.1590118 magnetization
Broyden mixing:
rms(total) = 0.30790E-01 rms(broyden)= 0.30721E-01
rms(prec ) = 0.33955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
2.6225 2.3685 1.2725 1.2725 1.0564 1.0564 0.8067 0.8067 0.3066 0.5139
0.5139 0.4228 0.5068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36424.22765140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27658218
PAW double counting = 34926.17407512 -34256.60372565
entropy T*S EENTRO = -0.01961966
eigenvalues EBANDS = -2569.89137382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36958362 eV
energy without entropy = -444.34996396 energy(sigma->0) = -444.36304373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3794816E-03 (-0.1145558E-03)
number of electron 325.9999802 magnetization
augmentation part 9.1560112 magnetization
Broyden mixing:
rms(total) = 0.17795E-01 rms(broyden)= 0.17778E-01
rms(prec ) = 0.19916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0656
2.5244 2.2214 1.3563 1.3563 1.1044 1.1044 0.8042 0.8042 0.8235 0.8235
0.6330 0.6330 0.4224 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36424.58972348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28866694
PAW double counting = 34931.54518946 -34261.98077997
entropy T*S EENTRO = -0.01994144
eigenvalues EBANDS = -2569.53474527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36920414 eV
energy without entropy = -444.34926270 energy(sigma->0) = -444.36255699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.6457140E-03 (-0.3885750E-04)
number of electron 325.9999802 magnetization
augmentation part 9.1487753 magnetization
Broyden mixing:
rms(total) = 0.60347E-02 rms(broyden)= 0.58593E-02
rms(prec ) = 0.69012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
2.7964 2.4504 1.7848 1.7848 1.1370 1.1370 0.8571 0.8571 0.7880 0.7880
0.7892 0.6637 0.6637 0.4224 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36425.30661575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31103120
PAW double counting = 34934.70886740 -34265.14971003
entropy T*S EENTRO = -0.02068414
eigenvalues EBANDS = -2568.83486814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36984985 eV
energy without entropy = -444.34916571 energy(sigma->0) = -444.36295514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1652987E-02 (-0.3764150E-04)
number of electron 325.9999802 magnetization
augmentation part 9.1515472 magnetization
Broyden mixing:
rms(total) = 0.11296E-01 rms(broyden)= 0.11288E-01
rms(prec ) = 0.12589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
2.6442 2.6442 1.9683 1.9683 1.1120 1.1120 1.1501 0.8236 0.8236 0.8244
0.8244 0.7266 0.6688 0.6688 0.4224 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36426.51558277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32829077
PAW double counting = 34926.35265437 -34256.79043665
entropy T*S EENTRO = -0.02023459
eigenvalues EBANDS = -2567.64832357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37150284 eV
energy without entropy = -444.35126825 energy(sigma->0) = -444.36475798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.6246978E-03 (-0.1699467E-04)
number of electron 325.9999802 magnetization
augmentation part 9.1483721 magnetization
Broyden mixing:
rms(total) = 0.41758E-02 rms(broyden)= 0.41164E-02
rms(prec ) = 0.46333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
2.9565 2.5034 1.9474 1.9474 1.1371 1.1371 0.8763 0.8763 0.9651 0.8382
0.8382 0.7052 0.7052 0.6832 0.6832 0.4224 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36427.09961091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33305280
PAW double counting = 34919.71711796 -34250.15744505
entropy T*S EENTRO = -0.02068024
eigenvalues EBANDS = -2567.06669169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37212754 eV
energy without entropy = -444.35144729 energy(sigma->0) = -444.36523412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3430259E-03 (-0.1448920E-04)
number of electron 325.9999802 magnetization
augmentation part 9.1485195 magnetization
Broyden mixing:
rms(total) = 0.29511E-02 rms(broyden)= 0.29442E-02
rms(prec ) = 0.33874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
2.9511 2.6325 1.9204 1.9204 1.0607 1.0607 1.0518 1.0518 1.0601 0.8463
0.8463 0.8255 0.8255 0.7192 0.6647 0.6647 0.3067 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36427.29403471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33174936
PAW double counting = 34918.45073471 -34248.89103036
entropy T*S EENTRO = -0.02073219
eigenvalues EBANDS = -2566.87128699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37247056 eV
energy without entropy = -444.35173838 energy(sigma->0) = -444.36555983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3814547E-03 (-0.2968956E-05)
number of electron 325.9999802 magnetization
augmentation part 9.1479632 magnetization
Broyden mixing:
rms(total) = 0.17261E-02 rms(broyden)= 0.17006E-02
rms(prec ) = 0.19940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
3.4646 2.8925 2.3047 1.8962 1.8962 1.3072 1.3072 0.8868 0.8868 0.9462
0.9462 0.8581 0.8581 0.3067 0.4224 0.6811 0.6811 0.7027 0.7027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36427.55224385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32962780
PAW double counting = 34914.65206530 -34245.09118804
entropy T*S EENTRO = -0.02090279
eigenvalues EBANDS = -2566.61234005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37285202 eV
energy without entropy = -444.35194923 energy(sigma->0) = -444.36588442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.6110645E-03 (-0.7401970E-05)
number of electron 325.9999802 magnetization
augmentation part 9.1459250 magnetization
Broyden mixing:
rms(total) = 0.66539E-02 rms(broyden)= 0.66191E-02
rms(prec ) = 0.72993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
4.1541 2.8162 2.1630 2.0333 2.0333 1.2176 1.2176 0.9166 0.9166 0.9400
0.9400 0.3067 0.4224 0.8553 0.8553 0.9185 0.9185 0.6671 0.6671 0.7384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36428.08520738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32998300
PAW double counting = 34911.57031324 -34242.00862650
entropy T*S EENTRO = -0.02134833
eigenvalues EBANDS = -2566.08070672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37346308 eV
energy without entropy = -444.35211475 energy(sigma->0) = -444.36634697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.2923880E-04 (-0.2219769E-05)
number of electron 325.9999802 magnetization
augmentation part 9.1477148 magnetization
Broyden mixing:
rms(total) = 0.27129E-02 rms(broyden)= 0.26946E-02
rms(prec ) = 0.28930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
4.3716 2.7323 2.6719 1.9826 1.9826 1.2914 1.2914 1.0983 1.0983 0.8858
0.8858 0.8449 0.8449 0.3067 0.4224 0.8137 0.8137 0.8611 0.6679 0.6679
0.7446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36428.24424154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33076819
PAW double counting = 34912.26772612 -34242.70565958
entropy T*S EENTRO = -0.02105302
eigenvalues EBANDS = -2565.92316209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37349232 eV
energy without entropy = -444.35243930 energy(sigma->0) = -444.36647465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4858263E-04 (-0.1168294E-05)
number of electron 325.9999802 magnetization
augmentation part 9.1478623 magnetization
Broyden mixing:
rms(total) = 0.18942E-02 rms(broyden)= 0.18908E-02
rms(prec ) = 0.20301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
4.6453 2.8179 2.6157 1.9362 1.9362 1.2913 1.2913 1.1953 1.1953 0.8862
0.8862 0.8522 0.8522 0.3067 0.4224 0.8326 0.8326 0.8344 0.8344 0.6664
0.6664 0.7260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36428.34327975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33308412
PAW double counting = 34914.38420231 -34244.82220633
entropy T*S EENTRO = -0.02101808
eigenvalues EBANDS = -2565.82645279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37354090 eV
energy without entropy = -444.35252282 energy(sigma->0) = -444.36653488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2069709E-04 (-0.3854491E-06)
number of electron 325.9999802 magnetization
augmentation part 9.1477993 magnetization
Broyden mixing:
rms(total) = 0.16577E-02 rms(broyden)= 0.16576E-02
rms(prec ) = 0.17967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
5.5841 2.7396 2.7396 2.0063 2.0063 1.4113 1.4113 1.2714 1.2714 0.8954
0.8954 1.1289 0.8594 0.8594 0.3067 0.4224 1.0002 1.0002 0.8807 0.8807
0.6675 0.6675 0.7317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36428.37146627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33312411
PAW double counting = 34914.63724511 -34245.07505828
entropy T*S EENTRO = -0.02101932
eigenvalues EBANDS = -2565.79851655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37356160 eV
energy without entropy = -444.35254228 energy(sigma->0) = -444.36655516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.4637754E-04 (-0.2232089E-05)
number of electron 325.9999802 magnetization
augmentation part 9.1481604 magnetization
Broyden mixing:
rms(total) = 0.71354E-03 rms(broyden)= 0.68649E-03
rms(prec ) = 0.75432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
5.9380 2.6351 2.6351 2.0886 2.0886 1.4816 1.4198 1.4198 1.1685 1.1685
0.8962 0.8962 0.8645 0.8645 0.9140 0.9140 0.3067 0.4224 0.7965 0.7965
0.6659 0.6659 0.6995 0.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36428.52632619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33602702
PAW double counting = 34917.49451726 -34247.93239953
entropy T*S EENTRO = -0.02088478
eigenvalues EBANDS = -2565.64667136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37360798 eV
energy without entropy = -444.35272319 energy(sigma->0) = -444.36664638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5673599E-05 (-0.4621939E-06)
number of electron 325.9999802 magnetization
augmentation part 9.1481604 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21708.04025540
-Hartree energ DENC = -36428.53505627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33598260
PAW double counting = 34917.53267145 -34247.97048111
entropy T*S EENTRO = -0.02088266
eigenvalues EBANDS = -2565.63797728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37361365 eV
energy without entropy = -444.35273099 energy(sigma->0) = -444.36665277
--------------------------------------------------------------------------------------------------------
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 -89.5547 2 -89.6042 3 -89.5560 4 -89.5691 5 -89.7083
6 -89.7250 7 -89.4283 8 -89.9015 9 -89.4389 10 -89.8937
11 -90.5310 12 -89.5293 13 -89.5709 14 -89.5300 15 -89.6073
16 -89.6806 17 -89.6763 18 -89.5455 19 -89.8923 20 -89.5403
21 -89.9004 22 -89.5530 23 -89.6111 24 -89.5536 25 -89.5643
26 -89.8647 27 -89.6852 28 -89.4100 29 -89.9037 30 -89.4159
31 -89.8949 32 -89.5323 33 -89.5686 34 -89.5338 35 -89.6169
36 -89.6483 37 -89.8416 38 -89.5772 39 -89.8915 40 -89.5771
41 -89.9019 42 -90.5423 43 -76.6027 44 -76.5714 45 -76.6966
46 -76.7014 47 -76.4883 48 -76.3512 49 -76.7001 50 -76.6962
51 -76.3244 52 -76.5309 53 -76.6944 54 -76.6985 55 -76.5155
56 -76.5537 57 -76.7005 58 -76.6946 59 -39.7841 60 -40.0010
61 -40.0364 62 -39.7140 63 -40.1104 64 -40.0326 65 -40.0059
66 -40.2235 67 -39.7080 68 -40.0076 69 -40.0318 70 -39.6795
71 -40.0349 72 -40.0022 73 -38.4730 74 -68.4410 75 -80.9294
76 -80.5999 77 -80.5919 78 -80.8719 79 -80.1704 80 -79.8927
E-fermi : -0.5077 XC(G=0): -5.5701 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2313 2.00000
2 -25.2078 2.00000
3 -24.6225 2.00000
4 -24.6030 2.00000
5 -24.4742 2.00000
6 -21.4374 2.00000
7 -21.3943 2.00000
8 -21.3348 2.00000
9 -21.0103 2.00000
10 -20.9050 2.00000
11 -20.9048 2.00000
12 -20.9003 2.00000
13 -20.8991 2.00000
14 -20.7756 2.00000
15 -20.7246 2.00000
16 -20.7186 2.00000
17 -20.6311 2.00000
18 -20.5905 2.00000
19 -20.5605 2.00000
20 -20.4632 2.00000
21 -20.4020 2.00000
22 -20.1853 2.00000
23 -16.3816 2.00000
24 -12.0842 2.00000
25 -11.4191 2.00000
26 -11.0959 2.00000
27 -11.0091 2.00000
28 -10.7169 2.00000
29 -10.7007 2.00000
30 -10.4605 2.00000
31 -10.3946 2.00000
32 -10.2175 2.00000
33 -10.1869 2.00000
34 -10.0660 2.00000
35 -10.0482 2.00000
36 -9.9579 2.00000
37 -9.9542 2.00000
38 -9.8254 2.00000
39 -9.7784 2.00000
40 -9.7660 2.00000
41 -9.4834 2.00000
42 -9.4489 2.00000
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45 -9.2348 2.00000
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50 -8.6612 2.00000
51 -8.6044 2.00000
52 -8.4670 2.00000
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55 -8.1258 2.00000
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62 -7.4183 2.00000
63 -7.3507 2.00000
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66 -7.0435 2.00000
67 -6.9887 2.00000
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70 -6.8088 2.00000
71 -6.7717 2.00000
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73 -6.6395 2.00000
74 -6.5675 2.00000
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78 -6.3185 2.00000
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81 -6.0132 2.00000
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85 -5.5892 2.00000
86 -5.5671 2.00000
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91 -5.2961 2.00000
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93 -5.1828 2.00000
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95 -5.0426 2.00000
96 -4.8952 2.00000
97 -4.8859 2.00000
98 -4.7949 2.00000
99 -4.7753 2.00000
100 -4.7241 2.00000
101 -4.7238 2.00000
102 -4.7013 2.00000
103 -4.5813 2.00000
104 -4.5471 2.00000
105 -4.5155 2.00000
106 -4.4831 2.00000
107 -4.4415 2.00000
108 -4.4199 2.00000
109 -4.3983 2.00000
110 -4.3924 2.00000
111 -4.3582 2.00000
112 -4.3196 2.00000
113 -4.3157 2.00000
114 -4.2976 2.00000
115 -4.2406 2.00000
116 -4.1744 2.00000
117 -4.1459 2.00000
118 -4.1323 2.00000
119 -4.0795 2.00000
120 -3.9503 2.00000
121 -3.9177 2.00000
122 -3.8937 2.00000
123 -3.8203 2.00000
124 -3.8159 2.00000
125 -3.7529 2.00000
126 -3.5225 2.00000
127 -3.4661 2.00000
128 -3.4452 2.00000
129 -3.4370 2.00000
130 -3.3584 2.00000
131 -3.2856 2.00000
132 -3.2568 2.00000
133 -3.2055 2.00000
134 -3.1903 2.00000
135 -3.1771 2.00000
136 -2.9191 2.00000
137 -2.8820 2.00000
138 -2.6287 2.00000
139 -2.4086 2.00000
140 -2.3954 2.00000
141 -2.3706 2.00000
142 -2.2853 2.00000
143 -2.1881 2.00000
144 -2.1648 2.00000
145 -2.0600 2.00000
146 -2.0566 2.00000
147 -2.0416 2.00000
148 -2.0175 2.00000
149 -1.9738 2.00000
150 -1.9637 2.00000
151 -1.9405 2.00000
152 -1.8867 2.00000
153 -1.8351 2.00000
154 -1.8042 2.00000
155 -1.6848 2.00000
156 -1.6678 2.00000
157 -1.5295 2.00000
158 -1.5031 2.00000
159 -1.3858 2.00000
160 -1.1711 2.00003
161 -0.9724 2.00490
162 -0.7101 2.05270
163 -0.4324 0.41012
164 -0.3958 0.19800
165 0.5804 -0.00000
166 0.9072 -0.00000
167 0.9135 -0.00000
168 0.9746 -0.00000
169 0.9786 -0.00000
170 0.9840 -0.00000
171 1.1540 -0.00000
172 1.1832 -0.00000
173 1.2098 -0.00000
174 1.2691 -0.00000
175 1.3181 -0.00000
176 1.4847 -0.00000
177 1.4994 -0.00000
178 1.6476 -0.00000
179 1.7974 -0.00000
180 1.8438 -0.00000
181 1.9684 -0.00000
182 1.9704 -0.00000
183 2.3402 -0.00000
184 2.3467 -0.00000
185 2.4218 -0.00000
186 2.4979 -0.00000
187 2.5051 -0.00000
188 2.5411 -0.00000
189 2.6675 -0.00000
190 2.7145 -0.00000
191 2.7252 -0.00000
192 2.7558 -0.00000
193 2.7952 -0.00000
194 2.8037 -0.00000
195 2.8106 -0.00000
196 3.0852 -0.00000
197 3.0941 -0.00000
198 3.1647 -0.00000
199 3.2546 -0.00000
200 3.4326 -0.00000
201 3.4497 -0.00000
202 3.4716 -0.00000
203 3.4762 -0.00000
204 3.5058 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2255 2.00000
2 -25.2123 2.00000
3 -24.6221 2.00000
4 -24.6025 2.00000
5 -24.4734 2.00000
6 -21.2796 2.00000
7 -21.2782 2.00000
8 -21.2468 2.00000
9 -21.2453 2.00000
10 -21.1688 2.00000
11 -21.1546 2.00000
12 -21.0098 2.00000
13 -20.7142 2.00000
14 -20.6510 2.00000
15 -20.5845 2.00000
16 -20.5840 2.00000
17 -20.5824 2.00000
18 -20.5579 2.00000
19 -20.5441 2.00000
20 -20.5418 2.00000
21 -20.3584 2.00000
22 -20.3290 2.00000
23 -16.3811 2.00000
24 -11.5608 2.00000
25 -11.5482 2.00000
26 -10.9727 2.00000
27 -10.9221 2.00000
28 -10.7616 2.00000
29 -10.6656 2.00000
30 -10.5595 2.00000
31 -10.5419 2.00000
32 -10.5184 2.00000
33 -10.3857 2.00000
34 -10.3253 2.00000
35 -10.2517 2.00000
36 -10.1037 2.00000
37 -10.0406 2.00000
38 -10.0119 2.00000
39 -9.9786 2.00000
40 -9.5732 2.00000
41 -9.5537 2.00000
42 -9.4134 2.00000
43 -9.3504 2.00000
44 -9.2916 2.00000
45 -9.2224 2.00000
46 -9.1331 2.00000
47 -9.1141 2.00000
48 -9.1134 2.00000
49 -9.0623 2.00000
50 -8.5655 2.00000
51 -8.4393 2.00000
52 -8.3880 2.00000
53 -8.1803 2.00000
54 -8.1755 2.00000
55 -8.1016 2.00000
56 -8.0288 2.00000
57 -7.9667 2.00000
58 -7.8013 2.00000
59 -7.5981 2.00000
60 -7.3702 2.00000
61 -7.2995 2.00000
62 -7.2517 2.00000
63 -7.2429 2.00000
64 -7.1601 2.00000
65 -7.1293 2.00000
66 -7.1012 2.00000
67 -6.9910 2.00000
68 -6.9145 2.00000
69 -6.8527 2.00000
70 -6.8033 2.00000
71 -6.5959 2.00000
72 -6.5007 2.00000
73 -6.4029 2.00000
74 -6.3826 2.00000
75 -6.2584 2.00000
76 -6.1310 2.00000
77 -5.9593 2.00000
78 -5.8219 2.00000
79 -5.7959 2.00000
80 -5.7778 2.00000
81 -5.7323 2.00000
82 -5.7081 2.00000
83 -5.6299 2.00000
84 -5.6195 2.00000
85 -5.5812 2.00000
86 -5.4701 2.00000
87 -5.4164 2.00000
88 -5.3907 2.00000
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90 -5.1905 2.00000
91 -5.1771 2.00000
92 -5.1654 2.00000
93 -5.0971 2.00000
94 -5.0909 2.00000
95 -5.0867 2.00000
96 -4.9451 2.00000
97 -4.9276 2.00000
98 -4.9087 2.00000
99 -4.8699 2.00000
100 -4.8298 2.00000
101 -4.7643 2.00000
102 -4.7419 2.00000
103 -4.7096 2.00000
104 -4.6874 2.00000
105 -4.6477 2.00000
106 -4.6177 2.00000
107 -4.5529 2.00000
108 -4.5155 2.00000
109 -4.5014 2.00000
110 -4.4260 2.00000
111 -4.3628 2.00000
112 -4.3440 2.00000
113 -4.3071 2.00000
114 -4.2999 2.00000
115 -4.2865 2.00000
116 -4.2294 2.00000
117 -4.1927 2.00000
118 -4.1131 2.00000
119 -4.0653 2.00000
120 -4.0263 2.00000
121 -3.9651 2.00000
122 -3.9475 2.00000
123 -3.8334 2.00000
124 -3.7976 2.00000
125 -3.7070 2.00000
126 -3.6768 2.00000
127 -3.6370 2.00000
128 -3.6330 2.00000
129 -3.5582 2.00000
130 -3.5510 2.00000
131 -3.4219 2.00000
132 -3.3842 2.00000
133 -3.2085 2.00000
134 -3.1765 2.00000
135 -3.0910 2.00000
136 -3.0654 2.00000
137 -2.9913 2.00000
138 -2.9860 2.00000
139 -2.8296 2.00000
140 -2.8149 2.00000
141 -2.8062 2.00000
142 -2.7617 2.00000
143 -2.6568 2.00000
144 -2.6175 2.00000
145 -2.6003 2.00000
146 -2.4381 2.00000
147 -2.4074 2.00000
148 -2.3807 2.00000
149 -2.1488 2.00000
150 -2.0549 2.00000
151 -2.0511 2.00000
152 -1.9577 2.00000
153 -1.9384 2.00000
154 -1.9057 2.00000
155 -1.8942 2.00000
156 -1.7630 2.00000
157 -1.7557 2.00000
158 -1.6679 2.00000
159 -1.6470 2.00000
160 -1.5961 2.00000
161 -1.5701 2.00000
162 -1.4379 2.00000
163 -1.4242 2.00000
164 -0.4310 0.40140
165 0.6481 -0.00000
166 0.6512 -0.00000
167 1.1194 -0.00000
168 1.1227 -0.00000
169 1.8209 -0.00000
170 1.8278 -0.00000
171 1.8823 -0.00000
172 1.8925 -0.00000
173 1.9066 -0.00000
174 1.9185 -0.00000
175 2.0701 -0.00000
176 2.0720 -0.00000
177 2.2671 -0.00000
178 2.2747 -0.00000
179 2.4571 -0.00000
180 2.4715 -0.00000
181 2.5356 -0.00000
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183 2.6355 -0.00000
184 2.6494 -0.00000
185 2.6600 -0.00000
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200 3.7648 -0.00000
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202 3.7890 -0.00000
203 3.8974 -0.00000
204 3.9019 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2307 2.00000
2 -25.2070 2.00000
3 -24.6222 2.00000
4 -24.6029 2.00000
5 -24.4740 2.00000
6 -21.4204 2.00000
7 -21.4122 2.00000
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10 -20.9046 2.00000
11 -20.9044 2.00000
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106 -4.5126 2.00000
107 -4.5090 2.00000
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128 -3.3008 2.00000
129 -3.1918 2.00000
130 -3.1748 2.00000
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134 -3.0977 2.00000
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137 -2.6988 2.00000
138 -2.6733 2.00000
139 -2.6349 2.00000
140 -2.5580 2.00000
141 -2.5027 2.00000
142 -2.4423 2.00000
143 -2.4170 2.00000
144 -2.4073 2.00000
145 -2.3986 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 27689.11767-33065.30329 27084.16035 50.62810 -52.21119 -156.73865
Hartree 32114.05884-26812.44578 31126.68469 44.91332 -48.83482 -97.20947
E(xc) -1327.83551 -1329.45322 -1327.29218 0.01882 0.04884 -0.20768
Local -64047.03518 55599.50503-62443.71845 -104.47427 100.75181 229.38394
n-local 898.29730 907.92977 907.77593 -1.28534 -0.28429 -0.27517
augment -27.42424 -17.29838 -24.88581 0.31184 0.32824 5.39019
Kinetic 4553.66930 4553.29667 4512.85785 9.85473 -0.35506 17.49898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5951671 -19.2125486 -19.8609535 -0.0327961 -0.5564715 -2.1578665
in kB -1.9768872 -14.6352971 -15.1292242 -0.0249826 -0.4238962 -1.6437703
external PRESSURE = -10.5804695 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.404E+02 -.855E+02 0.314E+02 -.456E+02 0.863E+02 -.359E+02 0.513E+01 -.853E+00 0.451E+01 -.115E-03 -.951E-03 -.265E-03
-.411E+02 0.108E+03 -.307E+02 0.463E+02 -.108E+03 0.353E+02 -.526E+01 0.805E+00 -.466E+01 -.996E-04 0.592E-03 -.501E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.853E+00 0.470E+01 -.488E-04 0.417E-03 -.165E-04
0.417E+02 -.852E+02 -.289E+02 -.468E+02 0.862E+02 0.334E+02 0.509E+01 -.103E+01 -.450E+01 0.728E-03 -.981E-03 -.730E-03
0.401E+02 -.120E+03 -.138E+02 -.450E+02 0.125E+03 0.133E+02 0.539E+01 -.552E+01 0.628E+00 0.351E-03 -.155E-02 0.195E-03
-.415E+02 0.108E+03 -.312E+02 0.468E+02 -.109E+03 0.359E+02 -.528E+01 0.823E+00 -.471E+01 -.486E-04 0.406E-03 -.438E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 -.615E-04 0.583E-03 0.942E-04
-.434E+02 -.116E+03 0.159E+02 0.495E+02 0.122E+03 -.156E+02 -.603E+01 -.547E+01 -.362E+00 0.209E-03 -.109E-02 0.220E-04
0.383E+02 -.821E+02 0.297E+02 -.435E+02 0.831E+02 -.341E+02 0.519E+01 -.959E+00 0.437E+01 -.525E-03 -.869E-03 -.574E-03
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.806E+00 -.467E+01 -.573E-04 0.592E-03 -.146E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.837E+00 0.471E+01 -.238E-03 0.423E-03 0.136E-03
0.345E+02 -.844E+02 -.328E+02 -.396E+02 0.854E+02 0.373E+02 0.503E+01 -.909E+00 -.442E+01 0.342E-03 -.952E-03 -.527E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.844E+00 -.470E+01 -.103E-03 0.410E-03 -.754E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 -.189E-03 0.588E-03 0.187E-03
0.101E+02 -.136E+03 -.805E+01 -.106E+02 0.141E+03 0.846E+01 0.537E+00 -.628E+01 -.475E+00 -.182E-03 -.259E-02 0.259E-03
0.522E+01 -.489E+03 -.396E+01 -.495E+01 0.488E+03 0.369E+01 -.167E+00 0.157E+01 0.328E+00 -.180E-03 -.909E-02 0.652E-03
-.208E+03 -.744E+03 -.501E+02 0.249E+03 0.757E+03 0.436E+02 -.408E+02 -.129E+02 0.653E+01 -.145E-03 -.937E-02 0.193E-02
-.520E+02 -.772E+03 0.323E+03 0.612E+02 0.790E+03 -.366E+03 -.903E+01 -.190E+02 0.430E+02 -.434E-03 -.808E-02 -.259E-02
0.508E+02 -.776E+03 -.324E+03 -.607E+02 0.794E+03 0.367E+03 0.994E+01 -.180E+02 -.431E+02 0.197E-03 -.790E-02 0.307E-02
0.210E+03 -.742E+03 0.518E+02 -.251E+03 0.754E+03 -.461E+02 0.407E+02 -.125E+02 -.562E+01 0.471E-03 -.958E-02 -.534E-03
0.202E+03 -.699E+03 -.195E+03 -.215E+03 0.705E+03 0.207E+03 0.129E+02 -.587E+01 -.118E+02 -.114E-01 -.950E-03 0.123E-01
-.212E+03 -.683E+03 0.210E+03 0.225E+03 0.686E+03 -.222E+03 -.130E+02 -.313E+01 0.118E+02 0.102E-01 0.104E-02 -.985E-02
-----------------------------------------------------------------------------------------------
-.813E+02 0.154E+01 0.126E+01 0.171E-12 0.114E-12 -.568E-13 0.813E+02 -.150E+01 -.128E+01 -.181E-02 -.985E-01 0.381E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49668 7.76634 0.68761 0.001062 -0.002423 0.000309
6.49892 9.75120 4.81883 -0.002603 -0.000413 0.007030
0.74790 7.76711 2.09410 0.002460 -0.000656 -0.002970
0.75119 9.69732 3.44748 -0.002374 0.002743 -0.001825
6.54162 13.69222 4.71069 0.000655 -0.041679 -0.026347
0.79194 13.60207 3.34416 -0.003922 0.005114 -0.003530
6.50732 11.59606 0.70657 0.000060 0.006438 -0.005014
6.46843 5.79529 4.78973 0.001915 0.000447 0.001137
0.75875 11.60212 2.09243 0.003018 -0.003311 0.000881
0.72156 5.77952 3.40609 0.004205 -0.002769 -0.003316
2.68306 16.63989 5.63927 -0.156724 0.289700 0.112366
6.49512 7.78286 6.11420 0.002599 0.001429 0.004739
6.50667 9.70007 10.17546 -0.002706 0.002273 0.002527
0.74839 7.78438 7.51123 0.003559 -0.000259 0.001857
0.75774 9.75777 8.80036 0.000361 -0.004844 -0.011203
6.51245 13.58867 10.28690 -0.019619 0.008263 -0.024151
0.75074 13.68564 8.91213 -0.037957 -0.402943 0.323509
6.51134 11.74805 6.10080 0.000800 -0.009348 -0.002259
6.46839 5.77659 10.21739 0.000802 -0.001809 -0.001096
0.75668 11.75022 7.50934 -0.005665 -0.014834 0.014232
0.72091 5.79578 8.83320 0.001913 0.002421 -0.007337
2.66307 7.76514 0.68780 0.002872 -0.000480 0.000710
2.67005 9.74462 4.81533 -0.001676 0.002079 0.004066
4.58009 7.76327 2.09131 -0.002627 0.001200 0.000419
4.58608 9.69363 3.44336 0.000214 0.001359 -0.003157
2.72328 13.64586 4.69378 -0.003457 -0.025594 -0.035926
4.63843 13.59801 3.33000 0.008791 -0.028462 -0.019105
2.67119 11.59379 0.71071 0.005633 0.009557 -0.004362
2.63848 5.79292 4.78942 0.001114 0.000081 -0.000675
4.59364 11.59663 2.08564 -0.003322 -0.004361 0.006585
4.55365 5.77515 3.40274 0.001589 0.000246 0.000424
2.66503 7.77946 6.11494 -0.000458 0.002721 0.003324
2.66978 9.69912 10.17707 0.000786 0.003207 0.007857
4.58031 7.78443 7.51298 0.002944 0.000172 -0.002674
4.58856 9.75473 8.80667 -0.003365 -0.001682 -0.000780
2.66258 13.58674 10.29598 -0.015199 -0.006741 -0.023281
4.57580 13.64765 8.93370 -0.009860 -0.003725 0.048474
2.67582 11.73130 6.10857 0.000254 -0.008154 0.012894
2.63576 5.77577 10.21797 -0.001648 -0.004068 0.000481
4.59469 11.73951 7.50565 -0.000476 0.004812 -0.000609
4.55201 5.79594 8.83438 0.003097 -0.000515 -0.004636
4.62805 16.66934 8.02649 -0.085698 0.092063 -0.031463
2.76742 15.01645 5.62113 0.190813 0.080531 -0.001617
0.85549 14.93006 2.30649 -0.004769 -0.004107 0.019135
2.55362 4.49802 5.86985 0.001343 0.001392 -0.004921
0.63706 4.47138 2.34150 -0.002297 -0.003202 0.001609
2.76241 14.90700 0.49836 0.019917 -0.000169 -0.003868
0.84579 15.07713 8.06064 -0.380399 1.003870 -0.414618
2.55241 4.46799 0.44562 -0.000612 -0.002082 -0.003546
0.63834 4.50425 7.74858 -0.000071 -0.003370 0.004453
6.45562 15.08802 5.59931 -0.030080 0.051695 0.046428
4.70493 14.90726 2.27418 -0.012710 0.018646 0.043253
6.38541 4.50229 5.87236 -0.000834 -0.001151 -0.005849
4.47015 4.46607 2.33930 -0.002465 0.000276 0.004023
6.60565 14.91918 0.48065 0.015488 -0.001222 -0.010647
4.53241 15.04533 8.04989 -0.023410 0.054534 -0.049253
6.38607 4.46909 0.44555 -0.001875 0.000811 -0.003464
4.46927 4.50523 7.74905 -0.000676 -0.003596 0.003889
0.09009 15.02071 1.65390 -0.002769 -0.005135 -0.002204
7.14624 4.41987 6.52471 0.002875 0.001280 -0.000500
1.39558 4.38304 1.68932 0.003789 0.003917 -0.001433
2.00078 15.02220 1.15098 -0.004068 -0.006848 -0.004764
0.13272 15.76479 7.99753 0.406690 -0.541664 0.126992
7.14348 4.38483 1.09994 0.003838 0.001984 -0.001593
1.39951 4.41982 7.09723 0.002155 0.001686 -0.000535
7.19887 15.72365 5.62530 0.027728 0.006029 -0.039878
3.92692 15.01311 1.63797 -0.008811 -0.002550 -0.007552
3.31359 4.41552 6.52282 0.005250 0.002321 -0.000004
5.22779 4.37999 1.68553 0.003789 0.003561 0.001941
5.83971 15.01937 1.13520 -0.006259 0.001570 -0.004361
3.31138 4.38086 1.09758 0.002415 0.002261 0.001328
5.23038 4.42220 7.09726 0.003961 0.001089 0.000167
3.51412 18.41325 6.94297 -0.003983 -0.615193 -0.068079
3.60699 17.36110 6.86246 0.096522 -0.017122 0.054754
6.18999 17.02149 7.81490 0.063949 -0.002589 -0.000986
2.98857 17.23269 4.18787 0.161593 -0.097717 0.007845
4.30640 17.24769 9.48099 0.006964 -0.001993 -0.011311
1.11718 16.97954 5.82465 -0.274110 0.036835 0.020075
3.23405 20.08568 7.23422 -0.208702 0.047610 0.187033
4.42153 20.16820 6.15655 0.258477 0.120562 -0.220049
-----------------------------------------------------------------------------------
total drift: -0.011292 -0.055175 -0.018306
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3736136513 eV
energy without entropy= -444.3527309944 energy(sigma->0) = -444.36665277
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.926 0.164 1.794
6 0.709 0.928 0.150 1.787
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.955 0.484 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.929 0.151 1.789
17 0.704 0.933 0.174 1.811
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.726 0.920 0.055 1.701
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.918 0.164 1.787
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 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 0.929 0.151 1.790
37 0.704 0.917 0.165 1.785
38 0.724 0.922 0.056 1.702
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.952 0.482 2.061
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.242 2.948 0.009 4.199
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.197
52 1.247 2.937 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.976 0.005 4.216
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.142 0.005 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.140 0.004 0.000 0.144
74 0.958 2.251 0.008 3.216
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.471 3.758 0.005 5.234
79 1.504 3.559 0.004 5.067
80 1.506 3.546 0.004 5.056
--------------------------------------------------
tot 61.80 110.41 5.01 177.22
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 831.035
User time (sec): 829.339
System time (sec): 1.696
Elapsed time (sec): 831.100
Maximum memory used (kb): 1580000.
Average memory used (kb): N/A
Minor page faults: 165205
Major page faults: 0
Voluntary context switches: 8976