./iterations/neb0_image02_iter32_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 15:23:13
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- 12 2.36 25 2.36 4 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 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 5 2.36 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.657 0.524- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.848 0.308 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 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.65 16 2.35 36 2.35 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 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 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 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 2.36 32 2.39
30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.38 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 0.600 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 19 2.36 39 2.36 34 2.39
42 0.602 0.658 0.742- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.361 0.593 0.519- 11 1.63 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.122 0.597 0.747- 63 1.00 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.593 0.594 0.743- 42 1.63 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 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.023 0.623 0.736- 48 1.00
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.520- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 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 0.456 0.724 0.640- 74 1.04
74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.68
75 0.804 0.674 0.722- 42 1.61
76 0.377 0.680 0.390- 11 1.59
77 0.560 0.681 0.877- 42 1.60
78 0.132 0.670 0.545- 11 1.62
79 0.435 0.792 0.659- 80 1.65
80 0.571 0.780 0.545- 79 1.65
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)
0.848110630 0.306894890 0.063234770
0.848396530 0.385097400 0.444661860
0.097995730 0.306844440 0.192992280
0.098221210 0.383035030 0.317941230
0.854611960 0.541006020 0.435513220
0.103727740 0.537363600 0.308468210
0.849106230 0.458242970 0.065154240
0.844589160 0.229084680 0.442026240
0.099440720 0.458297330 0.192928180
0.094520080 0.228389330 0.314156510
0.337338650 0.657048580 0.524360210
0.848365860 0.307505380 0.564454770
0.849146820 0.383340840 0.938986100
0.098333660 0.307775420 0.693464080
0.099243940 0.385801890 0.812295530
0.848939790 0.537110800 0.948551730
0.099048070 0.541280060 0.823012910
0.849948720 0.463985060 0.562510090
0.844649500 0.228324340 0.942650220
0.098835630 0.464689000 0.693146800
0.094663300 0.229141860 0.815004200
0.347994840 0.306872280 0.063276060
0.348684060 0.384919930 0.444274230
0.598060090 0.306849220 0.192852910
0.598837020 0.382974350 0.317824130
0.355138100 0.539580650 0.433518110
0.605393630 0.537755440 0.308350300
0.349840940 0.458140440 0.066026770
0.344642950 0.228927900 0.441927680
0.600096910 0.458444100 0.193565400
0.594619740 0.228416440 0.314036790
0.348194260 0.307330950 0.564422820
0.349014980 0.383396610 0.939381970
0.598272150 0.307664040 0.693298100
0.599028390 0.385607440 0.812397070
0.347854970 0.536688790 0.950077970
0.596718090 0.539313730 0.824151790
0.349354850 0.463693410 0.563250370
0.344568430 0.228300640 0.942747620
0.599882020 0.464115240 0.692560990
0.594585450 0.229082380 0.815041190
0.602083290 0.658485320 0.742335020
0.361488720 0.593344730 0.518791890
0.111637670 0.589613830 0.212276110
0.333676190 0.177712090 0.541358860
0.083441380 0.176717530 0.215997770
0.361864180 0.588673450 0.046298750
0.122301150 0.597320280 0.747319010
0.333504440 0.176697510 0.041079010
0.083693940 0.178221090 0.714761400
0.847661880 0.595070890 0.521667810
0.613925450 0.589366600 0.210864180
0.833572070 0.177937900 0.541629470
0.583660770 0.176728240 0.215912670
0.862088510 0.589327170 0.044457380
0.592579680 0.594249450 0.742552730
0.833687220 0.176748560 0.041051290
0.583581230 0.178132760 0.714883150
0.011819220 0.593243210 0.151817500
0.932885780 0.174664770 0.601806100
0.182498050 0.173247520 0.155843640
0.261770740 0.593316470 0.106035390
0.023414680 0.622747440 0.736395140
0.932642400 0.173331990 0.101332380
0.183105220 0.174808510 0.654718070
0.942556860 0.621086820 0.520336670
0.512900460 0.593312660 0.151412550
0.432884350 0.174422580 0.601597490
0.682643950 0.173277800 0.155681120
0.762113030 0.593532210 0.104821790
0.432549000 0.173253300 0.101264840
0.682973890 0.174797700 0.654786110
0.456186640 0.723842600 0.639730380
0.462073350 0.682731530 0.636735400
0.804495620 0.673719440 0.721551060
0.377112890 0.679771020 0.390319710
0.559501440 0.681024800 0.876721010
0.131979970 0.669610590 0.545200570
0.434525730 0.792331800 0.659072570
0.570945830 0.779679280 0.545339740
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)
0.84811063 0.30689489 0.06323477
0.84839653 0.38509740 0.44466186
0.09799573 0.30684444 0.19299228
0.09822121 0.38303503 0.31794123
0.85461196 0.54100602 0.43551322
0.10372774 0.53736360 0.30846821
0.84910623 0.45824297 0.06515424
0.84458916 0.22908468 0.44202624
0.09944072 0.45829733 0.19292818
0.09452008 0.22838933 0.31415651
0.33733865 0.65704858 0.52436021
0.84836586 0.30750538 0.56445477
0.84914682 0.38334084 0.93898610
0.09833366 0.30777542 0.69346408
0.09924394 0.38580189 0.81229553
0.84893979 0.53711080 0.94855173
0.09904807 0.54128006 0.82301291
0.84994872 0.46398506 0.56251009
0.84464950 0.22832434 0.94265022
0.09883563 0.46468900 0.69314680
0.09466330 0.22914186 0.81500420
0.34799484 0.30687228 0.06327606
0.34868406 0.38491993 0.44427423
0.59806009 0.30684922 0.19285291
0.59883702 0.38297435 0.31782413
0.35513810 0.53958065 0.43351811
0.60539363 0.53775544 0.30835030
0.34984094 0.45814044 0.06602677
0.34464295 0.22892790 0.44192768
0.60009691 0.45844410 0.19356540
0.59461974 0.22841644 0.31403679
0.34819426 0.30733095 0.56442282
0.34901498 0.38339661 0.93938197
0.59827215 0.30766404 0.69329810
0.59902839 0.38560744 0.81239707
0.34785497 0.53668879 0.95007797
0.59671809 0.53931373 0.82415179
0.34935485 0.46369341 0.56325037
0.34456843 0.22830064 0.94274762
0.59988202 0.46411524 0.69256099
0.59458545 0.22908238 0.81504119
0.60208329 0.65848532 0.74233502
0.36148872 0.59334473 0.51879189
0.11163767 0.58961383 0.21227611
0.33367619 0.17771209 0.54135886
0.08344138 0.17671753 0.21599777
0.36186418 0.58867345 0.04629875
0.12230115 0.59732028 0.74731901
0.33350444 0.17669751 0.04107901
0.08369394 0.17822109 0.71476140
0.84766188 0.59507089 0.52166781
0.61392545 0.58936660 0.21086418
0.83357207 0.17793790 0.54162947
0.58366077 0.17672824 0.21591267
0.86208851 0.58932717 0.04445738
0.59257968 0.59424945 0.74255273
0.83368722 0.17674856 0.04105129
0.58358123 0.17813276 0.71488315
0.01181922 0.59324321 0.15181750
0.93288578 0.17466477 0.60180610
0.18249805 0.17324752 0.15584364
0.26177074 0.59331647 0.10603539
0.02341468 0.62274744 0.73639514
0.93264240 0.17333199 0.10133238
0.18310522 0.17480851 0.65471807
0.94255686 0.62108682 0.52033667
0.51290046 0.59331266 0.15141255
0.43288435 0.17442258 0.60159749
0.68264395 0.17327780 0.15568112
0.76211303 0.59353221 0.10482179
0.43254900 0.17325330 0.10126484
0.68297389 0.17479770 0.65478611
0.45618664 0.72384260 0.63973038
0.46207335 0.68273153 0.63673540
0.80449562 0.67371944 0.72155106
0.37711289 0.67977102 0.39031971
0.55950144 0.68102480 0.87672101
0.13197997 0.66961059 0.54520057
0.43452573 0.79233180 0.65907257
0.57094583 0.77967928 0.54533974
position of ions in cartesian coordinates (Angst):
6.49915657 7.77248136 0.68529164
6.50134745 9.75305377 4.81891619
0.75095108 7.77120366 2.09150752
0.75267895 9.70082178 3.44561177
6.54897691 13.70162666 4.71977000
0.79487604 13.60937801 3.34295019
6.50678595 11.60555311 0.70609344
6.47217119 5.80184442 4.79035329
0.76202418 11.60692984 2.09081285
0.72431683 5.78423385 3.40459578
2.58505981 16.64054375 5.68262793
6.50111242 7.78794275 6.11714310
6.50709700 9.70856678 10.17603650
0.75354067 7.79478184 7.51525054
0.76051624 9.77089583 8.80305786
6.50551050 13.60297554 10.27970172
0.75901527 13.70856706 8.91920489
6.51324204 11.75097843 6.09606810
6.47263358 5.78258790 10.21574552
0.75738732 11.76880655 7.51181209
0.72541433 5.80329257 8.83241242
2.66671926 7.77190874 0.68573911
2.67200082 9.74855913 4.81471534
4.58299428 7.77132472 2.08999713
4.58894797 9.69928498 3.44434273
2.72145877 13.66552746 4.69814847
4.63919193 13.61930182 3.34167237
2.68086611 11.60295641 0.71554927
2.64103339 5.79787378 4.78928517
4.59860263 11.61064697 2.09771857
4.55663053 5.78492044 3.40329834
2.66824743 7.78352511 6.11679685
2.67453669 9.70997922 10.18032665
4.58461931 7.79196101 7.51345177
4.59041446 9.76597115 8.80415827
2.66564742 13.59228763 10.29624198
4.57271040 13.65876739 8.93154723
2.67714115 11.74359204 6.10409070
2.64046234 5.78198767 10.21680107
4.59695591 11.75427539 7.50546351
4.55636776 5.80178617 8.83281329
4.61382446 16.67693091 8.04487762
2.77012421 15.02716730 5.62228260
0.85549063 14.93267778 2.30049140
2.55699401 4.50077193 5.86684672
0.63941964 4.47558351 2.34082399
2.77300140 14.90886153 0.50175159
0.93720594 15.12785288 8.09889041
2.55567787 4.47507648 0.44518391
0.64135503 4.51366297 7.74605513
6.49571775 15.07088437 5.65344969
4.70457212 14.92641638 2.28518994
6.38774613 4.50649084 5.86977939
4.47265085 4.47585475 2.33990174
6.60627046 14.92541777 0.48179619
4.54099735 15.05008042 8.04723700
6.38862854 4.47636938 0.44488350
4.47204132 4.51142591 7.74737457
0.09057186 15.02459619 1.64528572
7.14879702 4.42359490 6.52192918
1.39850081 4.38770134 1.68891805
2.00597536 15.02645158 1.14913309
0.17942903 15.77182621 7.98050559
7.14693198 4.38984065 1.09816535
1.40315361 4.42723529 7.09534995
7.22290747 15.72976902 5.63902378
3.93040752 15.02635509 1.64089717
3.31723606 4.41746115 6.51966841
5.23116885 4.38846822 1.68715677
5.84014836 15.03191546 1.13598099
3.31466624 4.38784773 1.09743340
5.23369722 4.42696151 7.09608732
3.49580384 18.33218246 6.93292446
3.54091429 17.29099528 6.90046708
6.16493039 17.06275328 7.81963644
2.88985379 17.21601681 4.22999618
4.28751548 17.24777029 9.50125353
1.01137571 16.95869172 5.90848033
3.32981412 20.06675363 7.14254080
4.37521499 19.74631338 5.90998855
--------------------------------------------------------------------------------------------------------
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 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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 2344
Maximum index for augmentation-charges 4217 (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) : 0.2096943E+04 (-0.1159882E+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 = 22064.70452075
-Hartree energ DENC = -36248.40081779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75101275
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02662089
eigenvalues EBANDS = -529.22611077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.94257871 eV
energy without entropy = 2096.91595782 energy(sigma->0) = 2096.93370508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236567E+04 (-0.2149224E+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 = 22064.70452075
-Hartree energ DENC = -36248.40081779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75101275
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00590005
eigenvalues EBANDS = -2765.77252106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.62455241 eV
energy without entropy = -139.63045247 energy(sigma->0) = -139.62651910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3223132E+03 (-0.3185052E+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 = 22064.70452075
-Hartree energ DENC = -36248.40081779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75101275
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00395079
eigenvalues EBANDS = -3088.08377258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.93775319 eV
energy without entropy = -461.94170398 energy(sigma->0) = -461.93907012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1364931E+02 (-0.1346253E+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 = 22064.70452075
-Hartree energ DENC = -36248.40081779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75101275
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02939358
eigenvalues EBANDS = -3101.69973404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.58705903 eV
energy without entropy = -475.55766545 energy(sigma->0) = -475.57726117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5160346E+00 (-0.5156226E+00)
number of electron 325.9999770 magnetization
augmentation part 12.3423738 magnetization
Broyden mixing:
rms(total) = 0.43399E+01 rms(broyden)= 0.43368E+01
rms(prec ) = 0.45446E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36248.40081779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75101275
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02992817
eigenvalues EBANDS = -3102.21523404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.10309362 eV
energy without entropy = -476.07316544 energy(sigma->0) = -476.09311756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1963997E+02 (-0.1942986E+02)
number of electron 325.9999817 magnetization
augmentation part 7.8751867 magnetization
Broyden mixing:
rms(total) = 0.40888E+01 rms(broyden)= 0.40870E+01
rms(prec ) = 0.44879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5431
0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36635.56879515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01815700
PAW double counting = 19964.32775895 -19295.92911986
entropy T*S EENTRO = 0.01881449
eigenvalues EBANDS = -2715.91633550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.46312510 eV
energy without entropy = -456.48193960 energy(sigma->0) = -456.46939660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4110693E+01 (-0.4277964E+01)
number of electron 325.9999799 magnetization
augmentation part 9.6089902 magnetization
Broyden mixing:
rms(total) = 0.22009E+01 rms(broyden)= 0.21984E+01
rms(prec ) = 0.23426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
1.1630 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36674.19326568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42664186
PAW double counting = 23607.97444991 -22937.52610739
entropy T*S EENTRO = -0.02113200
eigenvalues EBANDS = -2673.59941422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.35243257 eV
energy without entropy = -452.33130056 energy(sigma->0) = -452.34538856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6991306E+01 (-0.9744174E+00)
number of electron 325.9999794 magnetization
augmentation part 9.5563280 magnetization
Broyden mixing:
rms(total) = 0.11867E+01 rms(broyden)= 0.11863E+01
rms(prec ) = 0.12993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
0.3962 0.9538 1.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36720.33217061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28081693
PAW double counting = 29111.57891549 -28442.08716651
entropy T*S EENTRO = -0.04775205
eigenvalues EBANDS = -2624.34016497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36112675 eV
energy without entropy = -445.31337471 energy(sigma->0) = -445.34520940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1476236E+01 (-0.5337542E+01)
number of electron 325.9999767 magnetization
augmentation part 8.8716854 magnetization
Broyden mixing:
rms(total) = 0.10694E+01 rms(broyden)= 0.10602E+01
rms(prec ) = 0.11107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8812
1.9027 0.9666 0.3704 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36747.57774404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30549038
PAW double counting = 34603.77346913 -33935.30537429
entropy T*S EENTRO = 0.03650729
eigenvalues EBANDS = -2603.65610588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.83736245 eV
energy without entropy = -446.87386974 energy(sigma->0) = -446.84953155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6660566E+00 (-0.1856249E+00)
number of electron 325.9999770 magnetization
augmentation part 8.8437767 magnetization
Broyden mixing:
rms(total) = 0.96232E+00 rms(broyden)= 0.96202E+00
rms(prec ) = 0.10126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9668
1.5888 0.4045 0.9536 0.9436 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36748.03677159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35635748
PAW double counting = 34672.02213062 -34003.31245469
entropy T*S EENTRO = 0.02771404
eigenvalues EBANDS = -2602.81467667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.17130585 eV
energy without entropy = -446.19901989 energy(sigma->0) = -446.18054386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.1518716E+01 (-0.2595824E+00)
number of electron 325.9999773 magnetization
augmentation part 8.9662583 magnetization
Broyden mixing:
rms(total) = 0.58417E+00 rms(broyden)= 0.58382E+00
rms(prec ) = 0.62353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
1.9791 1.9791 1.1055 0.4073 0.7405 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36745.83569666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.51702921
PAW double counting = 33760.07856261 -33090.57049244
entropy T*S EENTRO = 0.00324364
eigenvalues EBANDS = -2603.43163127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65258995 eV
energy without entropy = -444.65583359 energy(sigma->0) = -444.65367116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1591801E+01 (-0.2074467E+01)
number of electron 325.9999800 magnetization
augmentation part 9.7373595 magnetization
Broyden mixing:
rms(total) = 0.14119E+01 rms(broyden)= 0.14022E+01
rms(prec ) = 0.15384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
2.3071 1.1007 1.1007 0.8270 0.8270 0.3923 0.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36759.95002222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.56941160
PAW double counting = 33689.66269369 -33019.65990030
entropy T*S EENTRO = -0.00740312
eigenvalues EBANDS = -2591.44556580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24439119 eV
energy without entropy = -446.23698807 energy(sigma->0) = -446.24192349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2018535E+01 (-0.1159243E+00)
number of electron 325.9999770 magnetization
augmentation part 9.0205007 magnetization
Broyden mixing:
rms(total) = 0.34627E+00 rms(broyden)= 0.31941E+00
rms(prec ) = 0.35657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9066
2.3408 1.1062 1.1062 0.7747 0.7747 0.4186 0.4911 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36759.15312110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90228489
PAW double counting = 34711.02812137 -34041.41622402
entropy T*S EENTRO = 0.00443975
eigenvalues EBANDS = -2591.17775228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22585644 eV
energy without entropy = -444.23029619 energy(sigma->0) = -444.22733635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9821230E-01 (-0.2821988E-01)
number of electron 325.9999774 magnetization
augmentation part 9.0809394 magnetization
Broyden mixing:
rms(total) = 0.16481E+00 rms(broyden)= 0.16461E+00
rms(prec ) = 0.18324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9018
2.3166 1.1708 1.1708 0.7467 0.7467 0.6165 0.6165 0.3805 0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36761.60716622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85621805
PAW double counting = 34738.53506802 -34068.93092382
entropy T*S EENTRO = -0.02850514
eigenvalues EBANDS = -2588.73515459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32406874 eV
energy without entropy = -444.29556360 energy(sigma->0) = -444.31456702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1452245E-01 (-0.1322513E-02)
number of electron 325.9999775 magnetization
augmentation part 9.0987346 magnetization
Broyden mixing:
rms(total) = 0.12830E+00 rms(broyden)= 0.12828E+00
rms(prec ) = 0.14272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0422
2.5121 1.4808 1.4808 1.0615 1.0615 0.7735 0.7735 0.5656 0.4014 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36764.88106810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95675472
PAW double counting = 34774.03032556 -34104.41748211
entropy T*S EENTRO = -0.02842291
eigenvalues EBANDS = -2585.55604841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30954629 eV
energy without entropy = -444.28112337 energy(sigma->0) = -444.30007198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2431655E-02 (-0.3756975E-02)
number of electron 325.9999777 magnetization
augmentation part 9.1185852 magnetization
Broyden mixing:
rms(total) = 0.58794E-01 rms(broyden)= 0.58240E-01
rms(prec ) = 0.64670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
2.4751 2.3012 1.2428 1.2428 0.9015 0.9015 0.7622 0.7622 0.5756 0.4007
0.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36772.87880332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22235235
PAW double counting = 34904.40895218 -34234.80478167
entropy T*S EENTRO = -0.02198471
eigenvalues EBANDS = -2577.81924442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30711463 eV
energy without entropy = -444.28512992 energy(sigma->0) = -444.29978640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8032139E-02 (-0.5979026E-03)
number of electron 325.9999777 magnetization
augmentation part 9.1344555 magnetization
Broyden mixing:
rms(total) = 0.25089E-01 rms(broyden)= 0.24415E-01
rms(prec ) = 0.26149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0176
2.5246 2.2498 1.2381 1.2381 0.9013 0.9013 0.7399 0.7399 0.5432 0.3122
0.4033 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36775.34813769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24700334
PAW double counting = 34897.22103491 -34227.61382920
entropy T*S EENTRO = -0.01906081
eigenvalues EBANDS = -2575.38855229
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31514677 eV
energy without entropy = -444.29608596 energy(sigma->0) = -444.30879317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3645839E-02 (-0.1165126E-03)
number of electron 325.9999777 magnetization
augmentation part 9.1355064 magnetization
Broyden mixing:
rms(total) = 0.25663E-01 rms(broyden)= 0.25658E-01
rms(prec ) = 0.27860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
2.5673 1.7250 1.7250 1.1472 0.7706 0.7706 0.9086 0.9086 0.7844 0.7844
0.5880 0.4007 0.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36775.74509952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25434479
PAW double counting = 34901.65844749 -34232.05553552
entropy T*S EENTRO = -0.01929034
eigenvalues EBANDS = -2574.99805447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31879261 eV
energy without entropy = -444.29950227 energy(sigma->0) = -444.31236250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6901224E-03 (-0.1921697E-04)
number of electron 325.9999777 magnetization
augmentation part 9.1354714 magnetization
Broyden mixing:
rms(total) = 0.21692E-01 rms(broyden)= 0.21686E-01
rms(prec ) = 0.23555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.4861 2.1878 2.1878 1.4983 1.1791 1.1791 0.7742 0.7742 0.8825 0.8825
0.8144 0.4007 0.5899 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36776.43830109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27494762
PAW double counting = 34914.27559281 -34244.67998090
entropy T*S EENTRO = -0.01914421
eigenvalues EBANDS = -2574.31899193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31948273 eV
energy without entropy = -444.30033852 energy(sigma->0) = -444.31310133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2826039E-02 (-0.1101093E-03)
number of electron 325.9999777 magnetization
augmentation part 9.1392693 magnetization
Broyden mixing:
rms(total) = 0.10092E-01 rms(broyden)= 0.10007E-01
rms(prec ) = 0.10802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
2.7514 2.2123 2.2123 1.7088 0.9333 0.9333 1.0634 1.0321 1.0321 0.7651
0.7651 0.7237 0.6013 0.4007 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36779.00798030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31537441
PAW double counting = 34930.72395639 -34261.14304942
entropy T*S EENTRO = -0.01867316
eigenvalues EBANDS = -2571.77833164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32230877 eV
energy without entropy = -444.30363561 energy(sigma->0) = -444.31608438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1298838E-02 (-0.5844417E-04)
number of electron 325.9999778 magnetization
augmentation part 9.1450584 magnetization
Broyden mixing:
rms(total) = 0.80707E-02 rms(broyden)= 0.79814E-02
rms(prec ) = 0.85755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
2.7365 2.2922 2.2922 1.5305 0.9257 0.9257 1.0376 1.0376 1.0989 0.7638
0.7638 0.6845 0.6105 0.4007 0.3127 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36779.86644812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31777020
PAW double counting = 34922.73878144 -34253.15616239
entropy T*S EENTRO = -0.01875937
eigenvalues EBANDS = -2570.92518435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32360761 eV
energy without entropy = -444.30484824 energy(sigma->0) = -444.31735449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1118355E-03 (-0.1746530E-04)
number of electron 325.9999778 magnetization
augmentation part 9.1447180 magnetization
Broyden mixing:
rms(total) = 0.55701E-02 rms(broyden)= 0.55692E-02
rms(prec ) = 0.60016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
2.6572 2.3820 2.3820 1.5121 1.1339 0.9342 0.9342 0.9995 0.9995 0.7681
0.7681 0.7314 0.5984 0.4007 0.3127 0.6062 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36779.89855002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31664197
PAW double counting = 34921.54519830 -34251.96253821
entropy T*S EENTRO = -0.01870979
eigenvalues EBANDS = -2570.89215667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32371945 eV
energy without entropy = -444.30500966 energy(sigma->0) = -444.31748285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.2953023E-03 (-0.2423120E-05)
number of electron 325.9999778 magnetization
augmentation part 9.1456778 magnetization
Broyden mixing:
rms(total) = 0.60908E-02 rms(broyden)= 0.60884E-02
rms(prec ) = 0.65800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
2.8036 2.8036 2.2784 1.4243 1.4243 1.3116 1.3116 0.9335 0.9335 0.9490
0.9490 0.7684 0.7684 0.3127 0.4007 0.5921 0.7037 0.7037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36780.13071498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31480718
PAW double counting = 34919.39301577 -34249.80854022
entropy T*S EENTRO = -0.01875532
eigenvalues EBANDS = -2570.66022215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32401475 eV
energy without entropy = -444.30525943 energy(sigma->0) = -444.31776298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6887571E-03 (-0.1518934E-04)
number of electron 325.9999777 magnetization
augmentation part 9.1449933 magnetization
Broyden mixing:
rms(total) = 0.30821E-02 rms(broyden)= 0.30490E-02
rms(prec ) = 0.33005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
3.6022 2.5318 2.1028 1.6583 1.6583 1.2930 1.2930 0.9108 0.9108 0.8725
0.8725 0.7587 0.7587 0.8570 0.8570 0.3127 0.4007 0.7496 0.5943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36780.63126173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30989615
PAW double counting = 34916.92864921 -34247.33907369
entropy T*S EENTRO = -0.01873966
eigenvalues EBANDS = -2570.16056875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32470351 eV
energy without entropy = -444.30596385 energy(sigma->0) = -444.31845695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3568823E-03 (-0.1028969E-04)
number of electron 325.9999777 magnetization
augmentation part 9.1453133 magnetization
Broyden mixing:
rms(total) = 0.30833E-02 rms(broyden)= 0.30799E-02
rms(prec ) = 0.32486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
3.3926 2.5661 2.5661 1.6778 1.6778 1.1140 1.1140 1.0933 1.0933 0.9001
0.9001 0.9783 0.7654 0.7654 0.3127 0.4007 0.7167 0.7167 0.6046 0.6046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36781.19006864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31966806
PAW double counting = 34920.56084141 -34250.97336059
entropy T*S EENTRO = -0.01878728
eigenvalues EBANDS = -2569.60974832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32506039 eV
energy without entropy = -444.30627311 energy(sigma->0) = -444.31879796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.4825287E-04 (-0.2715700E-05)
number of electron 325.9999777 magnetization
augmentation part 9.1444576 magnetization
Broyden mixing:
rms(total) = 0.22888E-02 rms(broyden)= 0.22870E-02
rms(prec ) = 0.23969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
3.7149 2.5116 2.1334 1.5327 1.5327 1.1973 1.1973 0.9451 0.9451 1.1618
1.1618 1.0243 0.3127 0.4007 0.7677 0.7677 0.7964 0.7964 0.5944 0.7593
0.7593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36781.27480451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32240300
PAW double counting = 34923.46209883 -34253.87635399
entropy T*S EENTRO = -0.01876178
eigenvalues EBANDS = -2569.52608515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32510864 eV
energy without entropy = -444.30634686 energy(sigma->0) = -444.31885471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.8223726E-04 (-0.1530630E-05)
number of electron 325.9999778 magnetization
augmentation part 9.1448268 magnetization
Broyden mixing:
rms(total) = 0.22814E-02 rms(broyden)= 0.22764E-02
rms(prec ) = 0.24695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
4.8608 2.6088 1.5975 1.5975 1.9279 1.7917 1.7917 1.1611 1.1611 0.9266
0.9266 1.0022 1.0022 0.7657 0.7657 0.3127 0.4007 0.8717 0.7735 0.7735
0.5949 0.7252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36781.42911007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32376235
PAW double counting = 34923.97977936 -34254.39537180
entropy T*S EENTRO = -0.01877296
eigenvalues EBANDS = -2569.37187271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32519088 eV
energy without entropy = -444.30641792 energy(sigma->0) = -444.31893322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1658604E-03 (-0.2429386E-05)
number of electron 325.9999777 magnetization
augmentation part 9.1440740 magnetization
Broyden mixing:
rms(total) = 0.12036E-02 rms(broyden)= 0.11951E-02
rms(prec ) = 0.12513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
5.2932 2.5680 2.3465 2.3465 1.6100 1.6100 1.2584 1.2584 1.0963 1.0963
0.9358 0.9358 0.9472 0.9472 0.7666 0.7666 0.3127 0.4007 0.7599 0.7599
0.5948 0.7433 0.7433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36781.73543053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32543693
PAW double counting = 34925.21927545 -34255.63625421
entropy T*S EENTRO = -0.01874066
eigenvalues EBANDS = -2569.06603867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32535674 eV
energy without entropy = -444.30661607 energy(sigma->0) = -444.31910985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2962284E-04 (-0.3710411E-06)
number of electron 325.9999777 magnetization
augmentation part 9.1442795 magnetization
Broyden mixing:
rms(total) = 0.10475E-02 rms(broyden)= 0.10472E-02
rms(prec ) = 0.11144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
5.4396 2.5470 2.3929 2.3929 1.6658 1.6658 1.4241 0.9487 0.9487 1.1326
1.1326 1.0544 1.0544 0.7655 0.7655 0.3127 0.4007 0.9423 0.9423 0.5949
0.7390 0.7390 0.8118 0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36781.80108898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32543726
PAW double counting = 34925.11528093 -34255.53182034
entropy T*S EENTRO = -0.01874971
eigenvalues EBANDS = -2569.00084048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32538636 eV
energy without entropy = -444.30663665 energy(sigma->0) = -444.31913646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1756983E-04 (-0.6236318E-06)
number of electron 325.9999777 magnetization
augmentation part 9.1443669 magnetization
Broyden mixing:
rms(total) = 0.79200E-03 rms(broyden)= 0.79161E-03
rms(prec ) = 0.87520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
5.4900 2.5693 2.5693 2.5650 1.6262 1.6262 1.3440 1.3440 0.9411 0.9411
0.9831 0.9831 1.1170 1.1170 0.3127 0.4007 0.7662 0.7662 0.8922 0.8922
0.8042 0.8042 0.5949 0.7927 0.7018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36781.82625417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32492585
PAW double counting = 34924.64491331 -34255.06060199
entropy T*S EENTRO = -0.01875327
eigenvalues EBANDS = -2568.97602862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32540393 eV
energy without entropy = -444.30665066 energy(sigma->0) = -444.31915284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1614607E-04 (-0.3041312E-06)
number of electron 325.9999777 magnetization
augmentation part 9.1444035 magnetization
Broyden mixing:
rms(total) = 0.84180E-03 rms(broyden)= 0.84161E-03
rms(prec ) = 0.93983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
6.3735 2.6732 2.6732 2.5554 1.5370 1.5370 1.5547 1.5547 1.5209 0.9399
0.9399 0.9940 0.9940 1.0324 1.0324 0.3127 0.4007 0.7656 0.7656 0.8849
0.8849 0.5949 0.7884 0.7884 0.8500 0.7151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36781.84964525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32476154
PAW double counting = 34924.33422655 -34254.74980190
entropy T*S EENTRO = -0.01875153
eigenvalues EBANDS = -2568.95260444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32542008 eV
energy without entropy = -444.30666855 energy(sigma->0) = -444.31916957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1261812E-04 (-0.2014933E-06)
number of electron 325.9999777 magnetization
augmentation part 9.1442623 magnetization
Broyden mixing:
rms(total) = 0.68066E-03 rms(broyden)= 0.68042E-03
rms(prec ) = 0.75658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
6.5413 2.8938 2.8938 2.6356 1.5880 1.5880 1.7597 1.7597 1.2511 1.2511
0.9410 0.9410 0.9905 0.9905 0.9885 0.9885 0.7659 0.7659 0.3127 0.4007
0.8775 0.8775 0.7597 0.7597 0.5949 0.7659 0.6792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36781.89882294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32551155
PAW double counting = 34924.73909165 -34255.15490553
entropy T*S EENTRO = -0.01874529
eigenvalues EBANDS = -2568.90395709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32543269 eV
energy without entropy = -444.30668740 energy(sigma->0) = -444.31918426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8444291E-05 (-0.6550025E-07)
number of electron 325.9999777 magnetization
augmentation part 9.1442623 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22064.70452075
-Hartree energ DENC = -36781.90074372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32527367
PAW double counting = 34924.56047576 -34254.97613117
entropy T*S EENTRO = -0.01874179
eigenvalues EBANDS = -2568.90196884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32544114 eV
energy without entropy = -444.30669935 energy(sigma->0) = -444.31919387
--------------------------------------------------------------------------------------------------------
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 -89.5932 2 -89.6390 3 -89.5943 4 -89.6058 5 -89.7337
6 -89.7502 7 -89.4718 8 -89.9398 9 -89.4731 10 -89.9324
11 -90.5295 12 -89.5678 13 -89.6068 14 -89.5727 15 -89.6517
16 -89.7304 17 -89.7206 18 -89.5768 19 -89.9289 20 -89.5818
21 -89.9392 22 -89.5916 23 -89.6503 24 -89.5929 25 -89.6031
26 -89.8645 27 -89.7154 28 -89.4411 29 -89.9422 30 -89.4591
31 -89.9320 32 -89.5716 33 -89.6055 34 -89.5730 35 -89.6535
36 -89.6717 37 -89.8453 38 -89.6072 39 -89.9292 40 -89.6095
41 -89.9392 42 -90.4820 43 -76.5701 44 -76.5841 45 -76.7327
46 -76.7363 47 -76.5098 48 -76.3653 49 -76.7352 50 -76.7350
51 -76.3119 52 -76.5391 53 -76.7299 54 -76.7333 55 -76.5556
56 -76.5125 57 -76.7344 58 -76.7309 59 -39.7812 60 -40.0372
61 -40.0697 62 -39.7235 63 -40.0239 64 -40.0652 65 -40.0410
66 -40.1759 67 -39.7022 68 -40.0422 69 -40.0658 70 -39.7120
71 -40.0674 72 -40.0362 73 -38.5142 74 -68.3265 75 -80.8767
76 -80.6156 77 -80.5669 78 -81.0696 79 -79.8087 80 -79.6287
E-fermi : -0.5791 XC(G=0): -5.5613 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3294 2.00000
2 -25.1759 2.00000
3 -24.6895 2.00000
4 -24.5876 2.00000
5 -23.9537 2.00000
6 -21.4719 2.00000
7 -21.4284 2.00000
8 -21.3516 2.00000
9 -20.9394 2.00000
10 -20.9389 2.00000
11 -20.9360 2.00000
12 -20.9349 2.00000
13 -20.8901 2.00000
14 -20.7803 2.00000
15 -20.7491 2.00000
16 -20.7147 2.00000
17 -20.6061 2.00000
18 -20.5664 2.00000
19 -20.5260 2.00000
20 -20.4988 2.00000
21 -20.4381 2.00000
22 -20.2032 2.00000
23 -16.4272 2.00000
24 -12.1129 2.00000
25 -11.4452 2.00000
26 -11.1244 2.00000
27 -11.0360 2.00000
28 -10.7432 2.00000
29 -10.7223 2.00000
30 -10.4876 2.00000
31 -10.4274 2.00000
32 -10.2267 2.00000
33 -10.1835 2.00000
34 -10.0898 2.00000
35 -10.0725 2.00000
36 -9.9893 2.00000
37 -9.9819 2.00000
38 -9.8448 2.00000
39 -9.8073 2.00000
40 -9.7960 2.00000
41 -9.5145 2.00000
42 -9.4709 2.00000
43 -9.4016 2.00000
44 -9.3820 2.00000
45 -9.2486 2.00000
46 -9.1404 2.00000
47 -9.0709 2.00000
48 -8.9155 2.00000
49 -8.8411 2.00000
50 -8.6881 2.00000
51 -8.6261 2.00000
52 -8.4938 2.00000
53 -8.4448 2.00000
54 -8.2458 2.00000
55 -8.1521 2.00000
56 -8.0526 2.00000
57 -7.9163 2.00000
58 -7.7682 2.00000
59 -7.5922 2.00000
60 -7.5576 2.00000
61 -7.4670 2.00000
62 -7.4340 2.00000
63 -7.3836 2.00000
64 -7.3600 2.00000
65 -7.1294 2.00000
66 -7.0463 2.00000
67 -6.9661 2.00000
68 -6.8836 2.00000
69 -6.8777 2.00000
70 -6.7887 2.00000
71 -6.7306 2.00000
72 -6.6730 2.00000
73 -6.5978 2.00000
74 -6.5898 2.00000
75 -6.5233 2.00000
76 -6.4560 2.00000
77 -6.3481 2.00000
78 -6.3227 2.00000
79 -6.1788 2.00000
80 -6.1074 2.00000
81 -6.0457 2.00000
82 -5.9253 2.00000
83 -5.8329 2.00000
84 -5.7549 2.00000
85 -5.6407 2.00000
86 -5.5712 2.00000
87 -5.5213 2.00000
88 -5.4968 2.00000
89 -5.4621 2.00000
90 -5.4346 2.00000
91 -5.3315 2.00000
92 -5.2398 2.00000
93 -5.2265 2.00000
94 -5.1595 2.00000
95 -5.0540 2.00000
96 -4.9430 2.00000
97 -4.9065 2.00000
98 -4.8298 2.00000
99 -4.7617 2.00000
100 -4.7591 2.00000
101 -4.7470 2.00000
102 -4.7398 2.00000
103 -4.5858 2.00000
104 -4.5665 2.00000
105 -4.5124 2.00000
106 -4.4700 2.00000
107 -4.4550 2.00000
108 -4.4175 2.00000
109 -4.4088 2.00000
110 -4.3880 2.00000
111 -4.3422 2.00000
112 -4.3125 2.00000
113 -4.2608 2.00000
114 -4.2062 2.00000
115 -4.1827 2.00000
116 -4.1595 2.00000
117 -4.1537 2.00000
118 -4.0921 2.00000
119 -3.9901 2.00000
120 -3.9642 2.00000
121 -3.9300 2.00000
122 -3.8899 2.00000
123 -3.8487 2.00000
124 -3.8419 2.00000
125 -3.7756 2.00000
126 -3.5454 2.00000
127 -3.4902 2.00000
128 -3.4720 2.00000
129 -3.4658 2.00000
130 -3.3827 2.00000
131 -3.3154 2.00000
132 -3.2745 2.00000
133 -3.2353 2.00000
134 -3.2152 2.00000
135 -3.2070 2.00000
136 -2.9484 2.00000
137 -2.9085 2.00000
138 -2.5889 2.00000
139 -2.4222 2.00000
140 -2.3992 2.00000
141 -2.3153 2.00000
142 -2.2549 2.00000
143 -2.2167 2.00000
144 -2.0987 2.00000
145 -2.0873 2.00000
146 -2.0809 2.00000
147 -2.0446 2.00000
148 -2.0312 2.00000
149 -2.0067 2.00000
150 -1.9940 2.00000
151 -1.9728 2.00000
152 -1.9165 2.00000
153 -1.8440 2.00000
154 -1.8324 2.00000
155 -1.7142 2.00000
156 -1.6991 2.00000
157 -1.5636 2.00000
158 -1.5316 2.00000
159 -1.4177 2.00000
160 -1.2078 2.00008
161 -1.0039 2.01050
162 -0.7478 2.00066
163 -0.5102 0.45329
164 -0.4273 0.04224
165 0.5507 -0.00000
166 0.8718 -0.00000
167 0.8778 -0.00000
168 0.9418 -0.00000
169 0.9498 -0.00000
170 0.9551 -0.00000
171 1.1232 -0.00000
172 1.1486 -0.00000
173 1.1757 -0.00000
174 1.2413 -0.00000
175 1.2913 -0.00000
176 1.4498 -0.00000
177 1.4634 -0.00000
178 1.6129 -0.00000
179 1.7674 -0.00000
180 1.8056 -0.00000
181 1.9326 -0.00000
182 1.9373 -0.00000
183 2.3046 -0.00000
184 2.3114 -0.00000
185 2.3890 -0.00000
186 2.4601 -0.00000
187 2.4731 -0.00000
188 2.5071 -0.00000
189 2.6320 -0.00000
190 2.6839 -0.00000
191 2.7005 -0.00000
192 2.7252 -0.00000
193 2.7538 -0.00000
194 2.7795 -0.00000
195 2.7870 -0.00000
196 3.0533 -0.00000
197 3.0580 -0.00000
198 3.1252 -0.00000
199 3.2186 -0.00000
200 3.3994 -0.00000
201 3.4128 -0.00000
202 3.4211 -0.00000
203 3.4396 -0.00000
204 3.4587 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3280 2.00000
2 -25.1760 2.00000
3 -24.6889 2.00000
4 -24.5871 2.00000
5 -23.9535 2.00000
6 -21.3147 2.00000
7 -21.3125 2.00000
8 -21.2815 2.00000
9 -21.2792 2.00000
10 -21.1894 2.00000
11 -21.1670 2.00000
12 -20.8890 2.00000
13 -20.7071 2.00000
14 -20.6212 2.00000
15 -20.6199 2.00000
16 -20.6176 2.00000
17 -20.5802 2.00000
18 -20.5777 2.00000
19 -20.5635 2.00000
20 -20.5233 2.00000
21 -20.3761 2.00000
22 -20.3465 2.00000
23 -16.4267 2.00000
24 -11.5891 2.00000
25 -11.5763 2.00000
26 -10.9964 2.00000
27 -10.9470 2.00000
28 -10.7858 2.00000
29 -10.6934 2.00000
30 -10.5862 2.00000
31 -10.5703 2.00000
32 -10.5474 2.00000
33 -10.4036 2.00000
34 -10.3440 2.00000
35 -10.2711 2.00000
36 -10.1372 2.00000
37 -10.0667 2.00000
38 -10.0351 2.00000
39 -9.9980 2.00000
40 -9.6089 2.00000
41 -9.5600 2.00000
42 -9.4387 2.00000
43 -9.3776 2.00000
44 -9.3142 2.00000
45 -9.2479 2.00000
46 -9.1507 2.00000
47 -9.1474 2.00000
48 -9.1122 2.00000
49 -9.0632 2.00000
50 -8.5877 2.00000
51 -8.4659 2.00000
52 -8.4163 2.00000
53 -8.2081 2.00000
54 -8.2038 2.00000
55 -8.1259 2.00000
56 -8.0593 2.00000
57 -7.9825 2.00000
58 -7.8203 2.00000
59 -7.6094 2.00000
60 -7.3356 2.00000
61 -7.3314 2.00000
62 -7.2819 2.00000
63 -7.2787 2.00000
64 -7.1841 2.00000
65 -7.1480 2.00000
66 -7.1428 2.00000
67 -7.0058 2.00000
68 -6.8801 2.00000
69 -6.8789 2.00000
70 -6.6320 2.00000
71 -6.5280 2.00000
72 -6.4318 2.00000
73 -6.4132 2.00000
74 -6.3263 2.00000
75 -6.2957 2.00000
76 -6.1575 2.00000
77 -5.9713 2.00000
78 -5.8591 2.00000
79 -5.8184 2.00000
80 -5.7952 2.00000
81 -5.7488 2.00000
82 -5.7322 2.00000
83 -5.6683 2.00000
84 -5.6409 2.00000
85 -5.5983 2.00000
86 -5.5380 2.00000
87 -5.4345 2.00000
88 -5.4130 2.00000
89 -5.2706 2.00000
90 -5.2257 2.00000
91 -5.2131 2.00000
92 -5.1851 2.00000
93 -5.1333 2.00000
94 -5.1194 2.00000
95 -5.1006 2.00000
96 -4.9806 2.00000
97 -4.9569 2.00000
98 -4.9316 2.00000
99 -4.8968 2.00000
100 -4.8527 2.00000
101 -4.7917 2.00000
102 -4.7569 2.00000
103 -4.7420 2.00000
104 -4.6902 2.00000
105 -4.6710 2.00000
106 -4.6487 2.00000
107 -4.5695 2.00000
108 -4.5153 2.00000
109 -4.4466 2.00000
110 -4.3834 2.00000
111 -4.3572 2.00000
112 -4.3235 2.00000
113 -4.3046 2.00000
114 -4.2581 2.00000
115 -4.2162 2.00000
116 -4.1463 2.00000
117 -4.1203 2.00000
118 -4.0953 2.00000
119 -4.0670 2.00000
120 -4.0039 2.00000
121 -3.9913 2.00000
122 -3.9244 2.00000
123 -3.8588 2.00000
124 -3.8271 2.00000
125 -3.7346 2.00000
126 -3.7044 2.00000
127 -3.6611 2.00000
128 -3.6419 2.00000
129 -3.5869 2.00000
130 -3.5800 2.00000
131 -3.4512 2.00000
132 -3.4069 2.00000
133 -3.2394 2.00000
134 -3.2034 2.00000
135 -3.1171 2.00000
136 -3.0952 2.00000
137 -3.0228 2.00000
138 -3.0197 2.00000
139 -2.8586 2.00000
140 -2.8455 2.00000
141 -2.8352 2.00000
142 -2.7866 2.00000
143 -2.6795 2.00000
144 -2.6349 2.00000
145 -2.5807 2.00000
146 -2.4733 2.00000
147 -2.4066 2.00000
148 -2.2523 2.00000
149 -2.0889 2.00000
150 -2.0854 2.00000
151 -2.0303 2.00000
152 -1.9813 2.00000
153 -1.9608 2.00000
154 -1.9303 2.00000
155 -1.9161 2.00000
156 -1.7987 2.00000
157 -1.7913 2.00000
158 -1.6991 2.00000
159 -1.6779 2.00000
160 -1.6114 2.00000
161 -1.6069 2.00000
162 -1.4704 2.00000
163 -1.4533 2.00000
164 -0.5097 0.45012
165 0.6142 -0.00000
166 0.6195 -0.00000
167 1.0891 -0.00000
168 1.0914 -0.00000
169 1.7798 -0.00000
170 1.7964 -0.00000
171 1.8510 -0.00000
172 1.8564 -0.00000
173 1.8744 -0.00000
174 1.8882 -0.00000
175 2.0365 -0.00000
176 2.0402 -0.00000
177 2.2298 -0.00000
178 2.2418 -0.00000
179 2.4313 -0.00000
180 2.4369 -0.00000
181 2.5028 -0.00000
182 2.5114 -0.00000
183 2.6058 -0.00000
184 2.6156 -0.00000
185 2.6264 -0.00000
186 2.6379 -0.00000
187 2.6463 -0.00000
188 2.6543 -0.00000
189 2.8428 -0.00000
190 2.8442 -0.00000
191 2.8763 -0.00000
192 2.8834 -0.00000
193 3.0545 -0.00000
194 3.0729 -0.00000
195 3.5792 -0.00000
196 3.5841 -0.00000
197 3.6529 -0.00000
198 3.6647 -0.00000
199 3.7331 -0.00000
200 3.7350 -0.00000
201 3.7497 -0.00000
202 3.7567 -0.00000
203 3.8576 -0.00000
204 3.8734 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3288 2.00000
2 -25.1753 2.00000
3 -24.6892 2.00000
4 -24.5873 2.00000
5 -23.9534 2.00000
6 -21.4556 2.00000
7 -21.4456 2.00000
8 -21.3511 2.00000
9 -20.9390 2.00000
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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 28023.75048-33433.51112 27474.39967 64.45049 -50.10905 -135.88474
Hartree 32454.81581-27162.27122 31489.27446 57.88027 -63.53821 -83.65948
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -4.2117555 -17.3793499 -19.7452843 0.2972927 -0.6858837 -1.3677035
in kB -3.2083351 -13.2388448 -15.0411123 0.2264649 -0.5224769 -1.0418580
external PRESSURE = -10.4960974 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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0.390E+02 -.328E+03 0.519E+02 -.688E+02 0.329E+03 -.331E+02 0.299E+02 -.192E+01 -.188E+02 -.448E-04 -.256E-02 0.112E-03
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0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.208E+02 0.617E+01 -.113E-03 0.772E-03 0.193E-03
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.652E+01 -.144E-03 0.303E-03 -.446E-03
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0.261E+02 0.621E+03 0.506E+02 -.499E+02 -.641E+03 -.570E+02 0.238E+02 0.209E+02 0.646E+01 -.115E-03 0.214E-03 0.196E-03
0.259E+02 0.617E+03 -.506E+02 -.496E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.603E+01 -.902E-04 0.708E-03 0.347E-04
0.400E+02 -.853E+02 0.312E+02 -.451E+02 0.861E+02 -.356E+02 0.508E+01 -.857E+00 0.449E+01 0.131E-03 -.385E-03 0.866E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.526E+01 0.808E+00 -.466E+01 -.662E-04 0.177E-03 -.257E-04
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0.419E+02 -.852E+02 -.289E+02 -.470E+02 0.862E+02 0.333E+02 0.511E+01 -.104E+01 -.444E+01 0.196E-04 -.372E-03 -.107E-04
0.452E+02 -.115E+03 -.118E+02 -.499E+02 0.120E+03 0.110E+02 0.551E+01 -.500E+01 0.993E+00 0.720E-04 -.513E-03 0.413E-04
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-.388E+02 -.115E+03 0.200E+02 0.445E+02 0.120E+03 -.200E+02 -.580E+01 -.557E+01 -.479E-01 -.897E-04 -.577E-03 -.191E-05
0.376E+02 -.820E+02 0.296E+02 -.427E+02 0.829E+02 -.340E+02 0.512E+01 -.914E+00 0.439E+01 0.133E-03 -.377E-03 0.894E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 -.870E-04 0.177E-03 -.452E-04
-.416E+02 0.109E+03 0.311E+02 0.468E+02 -.110E+03 -.358E+02 -.529E+01 0.846E+00 0.470E+01 -.781E-04 0.978E-04 0.178E-04
0.347E+02 -.848E+02 -.331E+02 -.397E+02 0.857E+02 0.375E+02 0.503E+01 -.949E+00 -.442E+01 0.123E-03 -.378E-03 -.993E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.844E+00 -.469E+01 -.859E-04 0.931E-04 -.725E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.818E+00 0.465E+01 -.475E-04 0.170E-03 0.533E-04
0.118E+02 -.139E+03 -.121E+02 -.121E+02 0.145E+03 0.123E+02 0.266E+00 -.669E+01 -.188E+00 -.141E-03 -.122E-02 0.210E-03
0.143E+02 -.477E+03 -.189E+02 -.148E+02 0.474E+03 0.196E+02 0.546E+00 0.357E+01 -.598E+00 -.221E-03 -.334E-02 0.392E-03
-.208E+03 -.750E+03 -.573E+02 0.249E+03 0.763E+03 0.504E+02 -.412E+02 -.137E+02 0.688E+01 -.265E-03 -.370E-02 0.829E-03
-.391E+02 -.766E+03 0.333E+03 0.489E+02 0.784E+03 -.377E+03 -.981E+01 -.184E+02 0.436E+02 -.487E-03 -.378E-02 -.215E-03
0.490E+02 -.782E+03 -.328E+03 -.592E+02 0.800E+03 0.371E+03 0.103E+02 -.178E+02 -.432E+02 0.234E-03 -.304E-02 0.292E-03
0.197E+03 -.745E+03 0.507E+02 -.237E+03 0.758E+03 -.437E+02 0.401E+02 -.126E+02 -.718E+01 0.404E-03 -.374E-02 -.176E-03
0.162E+03 -.768E+03 -.197E+03 -.171E+03 0.777E+03 0.208E+03 0.911E+01 -.890E+01 -.107E+02 -.339E-02 0.127E-02 0.471E-02
-.194E+03 -.702E+03 0.246E+03 0.205E+03 0.702E+03 -.258E+03 -.103E+02 0.568E-01 0.121E+02 0.299E-02 -.121E-02 -.376E-02
-----------------------------------------------------------------------------------------------
-.700E+02 0.194E+01 0.501E+01 -.114E-12 0.227E-12 -.171E-12 0.700E+02 -.192E+01 -.504E+01 -.181E-02 -.351E-01 0.280E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49916 7.77248 0.68529 0.003730 -0.001624 -0.003604
6.50135 9.75305 4.81892 0.004675 0.001816 0.017726
0.75095 7.77120 2.09151 0.000492 0.000397 0.007500
0.75268 9.70082 3.44561 0.003534 0.014564 -0.011136
6.54898 13.70163 4.71977 0.002708 -0.003999 0.003752
0.79488 13.60938 3.34295 -0.030058 -0.015536 -0.028886
6.50679 11.60555 0.70609 0.032392 0.041514 -0.031738
6.47217 5.80184 4.79035 -0.000614 -0.000185 0.004075
0.76202 11.60693 2.09081 -0.001251 0.016144 0.019015
0.72432 5.78423 3.40460 0.001954 -0.001914 -0.004163
2.58506 16.64054 5.68263 0.094388 -0.159698 0.139522
6.50111 7.78794 6.11714 -0.000690 0.001761 -0.006962
6.50710 9.70857 10.17604 -0.002370 0.008540 0.011817
0.75354 7.79478 7.51525 0.003916 0.007360 0.007965
0.76052 9.77090 8.80306 0.003151 0.023719 -0.025378
6.50551 13.60298 10.27970 0.060612 -0.010669 0.020907
0.75902 13.70857 8.91920 0.011989 -0.242283 0.129007
6.51324 11.75098 6.09607 0.006614 0.003937 0.022788
6.47263 5.78259 10.21575 -0.000102 -0.001447 0.005929
0.75739 11.76881 7.51181 0.002337 -0.009389 0.000650
0.72541 5.80329 8.83241 0.001837 -0.000347 -0.005570
2.66672 7.77191 0.68574 0.000384 -0.000145 -0.004539
2.67200 9.74856 4.81472 -0.009252 0.026978 0.035780
4.58299 7.77132 2.09000 -0.000095 -0.006505 0.004740
4.58895 9.69928 3.44434 -0.005354 0.009963 -0.013790
2.72146 13.66553 4.69815 -0.016383 -0.150559 -0.088659
4.63919 13.61930 3.34167 0.038331 -0.048111 -0.038663
2.68087 11.60296 0.71555 -0.010856 0.009396 -0.009607
2.64103 5.79787 4.78929 0.000789 0.005317 0.006164
4.59860 11.61065 2.09772 0.011248 0.022338 -0.005514
4.55663 5.78492 3.40330 0.000527 -0.003671 -0.003369
2.66825 7.78353 6.11680 0.003656 0.017077 -0.015293
2.67454 9.70998 10.18033 -0.000595 -0.000765 0.007234
4.58462 7.79196 7.51345 0.001608 0.005990 0.012821
4.59041 9.76597 8.80416 -0.004218 -0.002600 -0.014020
2.66565 13.59229 10.29624 0.001626 -0.045852 0.060852
4.57271 13.65877 8.93155 0.011260 -0.027771 0.029640
2.67714 11.74359 6.10409 -0.012692 -0.037706 0.021627
2.64046 5.78199 10.21680 0.000538 -0.001300 0.004944
4.59696 11.75428 7.50546 -0.011717 -0.055687 -0.033293
4.55637 5.80179 8.83281 0.001919 0.002474 -0.008798
4.61382 16.67693 8.04488 -0.119830 -0.183053 -0.037321
2.77012 15.02717 5.62228 -0.143871 -0.035098 0.069647
0.85549 14.93268 2.30049 -0.018442 0.015510 -0.008978
2.55699 4.50077 5.86685 0.008501 0.000088 0.003192
0.63942 4.47558 2.34082 0.007805 -0.003496 -0.002247
2.77300 14.90886 0.50175 -0.029609 0.015911 0.020601
0.93721 15.12785 8.09889 -0.836272 0.872736 -0.235379
2.55568 4.47508 0.44518 0.009124 -0.003287 0.002847
0.64136 4.51366 7.74606 0.009540 -0.005703 -0.003032
6.49572 15.07088 5.65345 0.042657 0.027581 -0.002815
4.70457 14.92642 2.28519 -0.017789 0.025266 -0.014959
6.38775 4.50649 5.86978 0.007510 -0.002817 0.002064
4.47265 4.47585 2.33990 0.007648 -0.002750 -0.001145
6.60627 14.92542 0.48180 -0.046576 0.031325 0.021669
4.54100 15.05008 8.04724 0.049212 -0.003632 0.064710
6.38863 4.47637 0.44488 0.007441 -0.003736 0.001890
4.47204 4.51143 7.74737 0.008967 -0.003372 -0.002255
0.09057 15.02460 1.64529 0.018693 -0.019515 0.028631
7.14880 4.42359 6.52193 -0.003254 0.002403 -0.004039
1.39850 4.38770 1.68892 -0.003622 0.002897 0.003077
2.00598 15.02645 1.14913 0.028178 -0.003367 -0.015530
0.17943 15.77183 7.98051 0.721319 -0.674727 0.160926
7.14693 4.38984 1.09817 -0.003634 0.002967 -0.004613
1.40315 4.42724 7.09535 -0.004058 0.000900 0.003921
7.22291 15.72977 5.63902 -0.075506 -0.039523 -0.041399
3.93041 15.02636 1.64090 0.012159 -0.012038 0.028850
3.31724 4.41746 6.51967 -0.003320 0.004775 -0.004766
5.23117 4.38847 1.68716 -0.004209 0.004011 0.005007
5.84015 15.03192 1.13598 0.022476 -0.003843 -0.018665
3.31467 4.38785 1.09743 -0.003869 0.003666 -0.003640
5.23370 4.42696 7.09609 -0.003792 0.001775 0.004336
3.49580 18.33218 6.93292 -0.035019 -0.045409 0.013881
3.54091 17.29100 6.90047 0.051620 0.226372 0.096968
6.16493 17.06275 7.81964 -0.056477 0.000925 -0.007575
2.88985 17.21602 4.23000 -0.011876 0.138299 -0.087402
4.28752 17.24777 9.50125 0.050399 -0.019475 -0.013072
1.01138 16.95869 5.90848 0.059122 -0.048647 -0.132651
3.32981 20.06675 7.14254 0.009080 0.067825 -0.009762
4.37521 19.74631 5.90999 0.089606 0.276734 -0.102445
-----------------------------------------------------------------------------------
total drift: -0.008459 -0.020380 -0.024233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3254411392 eV
energy without entropy= -444.3066993460 energy(sigma->0) = -444.31919387
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.704 0.925 0.163 1.792
6 0.709 0.927 0.151 1.787
7 0.725 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.722
10 0.706 0.917 0.148 1.771
11 0.629 0.959 0.488 2.076
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.922 0.060 1.705
16 0.710 0.927 0.151 1.787
17 0.705 0.927 0.166 1.799
18 0.726 0.919 0.055 1.700
19 0.706 0.918 0.148 1.772
20 0.726 0.916 0.055 1.696
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.923 0.169 1.795
27 0.710 0.927 0.152 1.789
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.931 0.152 1.793
37 0.704 0.922 0.168 1.794
38 0.725 0.919 0.055 1.699
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.486 2.068
43 1.236 2.979 0.005 4.221
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.246 2.931 0.009 4.186
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.936 0.009 4.191
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 4.190
56 1.236 2.977 0.005 4.218
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 0.141 0.005 0.000 0.146
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 0.145 0.004 0.000 0.149
74 0.960 2.270 0.008 3.238
75 1.472 3.752 0.005 5.230
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.557 0.004 5.063
80 1.504 3.550 0.003 5.058
--------------------------------------------------
tot 61.82 110.39 5.01 177.23
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. 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): 801.986
User time (sec): 800.134
System time (sec): 1.852
Elapsed time (sec): 802.060
Maximum memory used (kb): 1597264.
Average memory used (kb): N/A
Minor page faults: 180266
Major page faults: 0
Voluntary context switches: 8476