iterations/neb0_image04_iter11_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 10:25:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.857 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.340 0.657 0.525- 78 1.60 76 1.62 43 1.65 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 17 2.33 7 2.35 37 2.38
17 0.099 0.539 0.826- 48 1.72 16 2.33 36 2.36 20 2.36
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 17 2.36 18 2.37 15 2.38 38 2.38
21 0.095 0.230 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- 32 2.35 25 2.36 4 2.36 38 2.36
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 23 2.36 2 2.36 24 2.36
26 0.353 0.539 0.433- 43 1.67 6 2.35 27 2.35 38 2.37
27 0.606 0.539 0.310- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.598 0.540 0.823- 56 1.65 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.660 0.742- 77 1.59 75 1.60 56 1.64 74 1.70
43 0.349 0.592 0.523- 11 1.65 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.599 0.757- 63 0.96 17 1.72
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.66
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.045 0.627 0.723- 48 0.96
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.449 0.738 0.644-
74 0.464 0.686 0.636- 42 1.70 11 1.70
75 0.802 0.675 0.721- 42 1.60
76 0.351 0.681 0.386- 11 1.62
77 0.553 0.681 0.876- 42 1.59
78 0.140 0.668 0.557- 11 1.60
79 0.428 0.789 0.666-
80 0.569 0.745 0.521-
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)
0.848457900 0.307188810 0.062948660
0.848907080 0.385170530 0.444563620
0.098336860 0.307076880 0.192918380
0.098646810 0.383190060 0.317840010
0.856514830 0.541287580 0.435928270
0.103141110 0.537316110 0.307074580
0.848146380 0.458445380 0.065742610
0.844828570 0.229323880 0.442122720
0.099139190 0.458331720 0.192637120
0.094758470 0.228617740 0.313981310
0.340134340 0.657230310 0.524584370
0.848677390 0.307726820 0.564516870
0.849196990 0.383745220 0.939002360
0.098543990 0.308288590 0.693879060
0.099618510 0.386520640 0.812416790
0.850749140 0.536913190 0.949771570
0.098868270 0.538555580 0.825682070
0.850425920 0.464065350 0.561775420
0.844865310 0.228558760 0.942710300
0.099642960 0.464888710 0.691971380
0.094907700 0.229507240 0.814931780
0.348354760 0.307178510 0.063039130
0.349220910 0.384726600 0.443995260
0.598448140 0.307233640 0.192796890
0.599340270 0.383391730 0.317714040
0.352975810 0.538805300 0.433144930
0.605891870 0.539106540 0.309846180
0.350968090 0.458294680 0.066914530
0.344803090 0.229091750 0.442031020
0.600519190 0.459439420 0.195727940
0.594851740 0.228734240 0.313913180
0.348281820 0.307454020 0.564464580
0.349686180 0.383776930 0.939360610
0.598449790 0.307933830 0.693407730
0.599391380 0.385859120 0.812258150
0.350033550 0.536676540 0.951321380
0.598449790 0.539914320 0.822539490
0.350075890 0.463136430 0.562495420
0.344836350 0.228554740 0.942814760
0.600325980 0.464168710 0.691810870
0.594797090 0.229319940 0.814903200
0.601890000 0.659975970 0.741902440
0.348690480 0.592209790 0.522902520
0.112261440 0.589555530 0.211165920
0.333880770 0.177844270 0.541077810
0.083688770 0.176985420 0.216016250
0.361835880 0.588996470 0.046307260
0.118800050 0.599380170 0.756798810
0.333791370 0.177036590 0.041084380
0.084000410 0.178751560 0.714542890
0.853905340 0.594240660 0.526746680
0.615325530 0.589781630 0.209532960
0.833783760 0.178160580 0.541410280
0.583993880 0.177120940 0.215885230
0.862092230 0.589537030 0.044060990
0.592769040 0.595339320 0.742505910
0.833944580 0.177054110 0.041014400
0.583821450 0.178483500 0.714742600
0.012270690 0.593620140 0.151050060
0.932997590 0.174832680 0.601604090
0.182660290 0.173418580 0.155865680
0.261996500 0.593572050 0.106486460
0.045154850 0.626578740 0.723485260
0.932828300 0.173541640 0.101279420
0.183371770 0.175156470 0.654581320
0.945625530 0.621311010 0.525236180
0.513494250 0.593971830 0.150719860
0.432945280 0.174487200 0.601345850
0.682901840 0.173564690 0.155658720
0.762612580 0.593573700 0.104999450
0.432800030 0.173508790 0.101218750
0.683129750 0.175050030 0.654655230
0.449185970 0.738309920 0.644064880
0.464231750 0.686445360 0.635613240
0.801948080 0.675414940 0.721177950
0.351334560 0.680803530 0.386038040
0.553052600 0.680676930 0.876066420
0.139923640 0.667515640 0.557339860
0.428038860 0.788941060 0.665879930
0.568853550 0.744939730 0.520688810
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)
0.84845790 0.30718881 0.06294866
0.84890708 0.38517053 0.44456362
0.09833686 0.30707688 0.19291838
0.09864681 0.38319006 0.31784001
0.85651483 0.54128758 0.43592827
0.10314111 0.53731611 0.30707458
0.84814638 0.45844538 0.06574261
0.84482857 0.22932388 0.44212272
0.09913919 0.45833172 0.19263712
0.09475847 0.22861774 0.31398131
0.34013434 0.65723031 0.52458437
0.84867739 0.30772682 0.56451687
0.84919699 0.38374522 0.93900236
0.09854399 0.30828859 0.69387906
0.09961851 0.38652064 0.81241679
0.85074914 0.53691319 0.94977157
0.09886827 0.53855558 0.82568207
0.85042592 0.46406535 0.56177542
0.84486531 0.22855876 0.94271030
0.09964296 0.46488871 0.69197138
0.09490770 0.22950724 0.81493178
0.34835476 0.30717851 0.06303913
0.34922091 0.38472660 0.44399526
0.59844814 0.30723364 0.19279689
0.59934027 0.38339173 0.31771404
0.35297581 0.53880530 0.43314493
0.60589187 0.53910654 0.30984618
0.35096809 0.45829468 0.06691453
0.34480309 0.22909175 0.44203102
0.60051919 0.45943942 0.19572794
0.59485174 0.22873424 0.31391318
0.34828182 0.30745402 0.56446458
0.34968618 0.38377693 0.93936061
0.59844979 0.30793383 0.69340773
0.59939138 0.38585912 0.81225815
0.35003355 0.53667654 0.95132138
0.59844979 0.53991432 0.82253949
0.35007589 0.46313643 0.56249542
0.34483635 0.22855474 0.94281476
0.60032598 0.46416871 0.69181087
0.59479709 0.22931994 0.81490320
0.60189000 0.65997597 0.74190244
0.34869048 0.59220979 0.52290252
0.11226144 0.58955553 0.21116592
0.33388077 0.17784427 0.54107781
0.08368877 0.17698542 0.21601625
0.36183588 0.58899647 0.04630726
0.11880005 0.59938017 0.75679881
0.33379137 0.17703659 0.04108438
0.08400041 0.17875156 0.71454289
0.85390534 0.59424066 0.52674668
0.61532553 0.58978163 0.20953296
0.83378376 0.17816058 0.54141028
0.58399388 0.17712094 0.21588523
0.86209223 0.58953703 0.04406099
0.59276904 0.59533932 0.74250591
0.83394458 0.17705411 0.04101440
0.58382145 0.17848350 0.71474260
0.01227069 0.59362014 0.15105006
0.93299759 0.17483268 0.60160409
0.18266029 0.17341858 0.15586568
0.26199650 0.59357205 0.10648646
0.04515485 0.62657874 0.72348526
0.93282830 0.17354164 0.10127942
0.18337177 0.17515647 0.65458132
0.94562553 0.62131101 0.52523618
0.51349425 0.59397183 0.15071986
0.43294528 0.17448720 0.60134585
0.68290184 0.17356469 0.15565872
0.76261258 0.59357370 0.10499945
0.43280003 0.17350879 0.10121875
0.68312975 0.17505003 0.65465523
0.44918597 0.73830992 0.64406488
0.46423175 0.68644536 0.63561324
0.80194808 0.67541494 0.72117795
0.35133456 0.68080353 0.38603804
0.55305260 0.68067693 0.87606642
0.13992364 0.66751564 0.55733986
0.42803886 0.78894106 0.66587993
0.56885355 0.74493973 0.52068881
position of ions in cartesian coordinates (Angst):
6.50181773 7.77992524 0.68219100
6.50525984 9.75490588 4.81785154
0.75356519 7.77709048 2.09070664
0.75594037 9.70474810 3.44451483
6.56355879 13.70875751 4.72426800
0.79038064 13.60817527 3.32784706
6.49943052 11.61067938 0.71246976
6.47400581 5.80790245 4.79139887
0.75971353 11.60780081 2.08765856
0.72614363 5.79001861 3.40269709
2.60648346 16.64514628 5.68505721
6.50349971 7.79355099 6.11781609
6.50748145 9.71880819 10.17621272
0.75515245 7.80777849 7.51974778
0.76338660 9.78909903 8.80437198
6.51937573 13.59797083 10.29292144
0.75763744 13.63956633 8.94813127
6.51689887 11.75301187 6.08810629
6.47428736 5.78852487 10.21639663
0.76357397 11.77386445 7.49907376
0.72728720 5.81254626 8.83162758
2.66947736 7.77966438 0.68317144
2.67611476 9.74366282 4.81169207
4.58596794 7.78106061 2.08939002
4.59280442 9.70985563 3.44314966
2.70488893 13.64589079 4.69410422
4.64300999 13.65352005 3.35788361
2.68950357 11.60686272 0.72517016
2.64226056 5.80202348 4.79040509
4.60183860 11.63585464 2.12115458
4.55840837 5.79296911 3.40195875
2.66891841 7.78664200 6.11724941
2.67968017 9.71961128 10.18009516
4.58598059 7.79879377 7.51463986
4.59319608 9.77234524 8.80265276
2.68234210 13.59197739 10.30971714
4.58598059 13.67397805 8.91407431
2.68266655 11.72948585 6.09590912
2.64251543 5.78842306 10.21752869
4.60035802 11.75562958 7.49733427
4.55798958 5.80780266 8.83131785
4.61234326 16.71468341 8.04018964
2.67205002 14.99842358 5.66683056
0.86027064 14.93120126 2.28845998
2.55856173 4.50411955 5.86380091
0.64131541 4.48236814 2.34102427
2.77278453 14.91704240 0.50184382
0.91037666 15.18002206 8.20162547
2.55787665 4.48366409 0.44524211
0.64370354 4.52709776 7.74368708
6.54356201 15.04985780 5.70849073
4.71530107 14.93692752 2.27076317
6.38936833 4.51213048 5.86740397
4.47520350 4.48580035 2.33960437
6.60629897 14.93073273 0.47750040
4.54244843 15.07768269 8.04672960
6.39060071 4.48410780 0.44448372
4.47388215 4.52030882 7.74585139
0.09403152 15.03414239 1.63696877
7.14965383 4.42784742 6.51973994
1.39974407 4.39203364 1.68915690
2.00770538 15.03292445 1.15402145
0.34602613 15.86885848 7.84059787
7.14835655 4.39515028 1.09759141
1.40519621 4.43604779 7.09386796
7.24642300 15.73544690 5.69212104
3.93495779 15.04304936 1.63339031
3.31770298 4.41909772 6.51694133
5.23314509 4.39573405 1.68691402
5.84397646 15.03296624 1.13790634
3.31658991 4.39431832 1.09693391
5.23489159 4.43335207 7.09466894
3.44215701 18.69858470 6.97989856
3.55745432 17.38505248 6.88830594
6.14540833 17.10569385 7.81559295
2.69231187 17.24216636 4.18359461
4.23809738 17.23896006 9.49415957
1.07224885 16.90563460 6.04003697
3.28010459 19.98087907 7.21631393
4.35918164 18.86649259 5.64284001
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2360
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088043E+04 (-0.1160513E+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 = 22666.17604292
-Hartree energ DENC = -36855.11605563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51141483
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02729304
eigenvalues EBANDS = -532.64317115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.04287690 eV
energy without entropy = 2088.01558386 energy(sigma->0) = 2088.03377922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2227990E+04 (-0.2140252E+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 = 22666.17604292
-Hartree energ DENC = -36855.11605563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51141483
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00804226
eigenvalues EBANDS = -2760.59790522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.94719247 eV
energy without entropy = -139.93915021 energy(sigma->0) = -139.94451171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3247141E+03 (-0.3210648E+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 = 22666.17604292
-Hartree energ DENC = -36855.11605563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51141483
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03138214
eigenvalues EBANDS = -3085.28867069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.66129782 eV
energy without entropy = -464.62991568 energy(sigma->0) = -464.65083711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1239714E+02 (-0.1234748E+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 = 22666.17604292
-Hartree energ DENC = -36855.11605563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51141483
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03083563
eigenvalues EBANDS = -3097.68636164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.05844225 eV
energy without entropy = -477.02760663 energy(sigma->0) = -477.04816371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4877145E+00 (-0.4874313E+00)
number of electron 325.9999856 magnetization
augmentation part 12.2611306 magnetization
Broyden mixing:
rms(total) = 0.42837E+01 rms(broyden)= 0.42806E+01
rms(prec ) = 0.44836E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -36855.11605563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.51141483
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03085937
eigenvalues EBANDS = -3098.17405243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.54615679 eV
energy without entropy = -477.51529742 energy(sigma->0) = -477.53587033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3023895E+02 (-0.1464457E+02)
number of electron 325.9999870 magnetization
augmentation part 8.4540833 magnetization
Broyden mixing:
rms(total) = 0.35451E+01 rms(broyden)= 0.35420E+01
rms(prec ) = 0.37862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
0.6387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37248.10551877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26049737
PAW double counting = 19893.54263598 -19224.84952242
entropy T*S EENTRO = -0.00690381
eigenvalues EBANDS = -2695.20630943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.30720396 eV
energy without entropy = -447.30030015 energy(sigma->0) = -447.30490269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4462184E+01 (-0.1223234E+02)
number of electron 325.9999880 magnetization
augmentation part 9.4681618 magnetization
Broyden mixing:
rms(total) = 0.19764E+01 rms(broyden)= 0.19726E+01
rms(prec ) = 0.20973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
1.1728 0.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37273.99814374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20771201
PAW double counting = 24363.05130463 -23692.92033061
entropy T*S EENTRO = -0.02374978
eigenvalues EBANDS = -2675.14409807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.76938844 eV
energy without entropy = -451.74563866 energy(sigma->0) = -451.76147185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6313041E+01 (-0.9297042E+00)
number of electron 325.9999880 magnetization
augmentation part 9.5194150 magnetization
Broyden mixing:
rms(total) = 0.12295E+01 rms(broyden)= 0.12291E+01
rms(prec ) = 0.13432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
0.5047 0.9589 2.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37312.81569246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.60854893
PAW double counting = 29469.90879349 -28800.53055970
entropy T*S EENTRO = 0.02040901
eigenvalues EBANDS = -2633.70576354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45634714 eV
energy without entropy = -445.47675615 energy(sigma->0) = -445.46315014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2720203E+01 (-0.3274144E+01)
number of electron 325.9999862 magnetization
augmentation part 7.8177961 magnetization
Broyden mixing:
rms(total) = 0.25854E+01 rms(broyden)= 0.25819E+01
rms(prec ) = 0.29397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9168
1.9178 1.0344 0.4120 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37327.70848277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45246125
PAW double counting = 35037.13278954 -34368.84656011
entropy T*S EENTRO = -0.03132762
eigenvalues EBANDS = -2626.23334789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.17655047 eV
energy without entropy = -448.14522286 energy(sigma->0) = -448.16610793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3966310E+01 (-0.3431416E+01)
number of electron 325.9999885 magnetization
augmentation part 9.0249398 magnetization
Broyden mixing:
rms(total) = 0.88834E+00 rms(broyden)= 0.88271E+00
rms(prec ) = 0.95369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7973
1.9349 1.0363 0.4510 0.2823 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37335.57940296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.06164101
PAW double counting = 34602.33107211 -33933.32145021
entropy T*S EENTRO = 0.01739483
eigenvalues EBANDS = -2613.77741241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21024049 eV
energy without entropy = -444.22763532 energy(sigma->0) = -444.21603877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.6845367E+00 (-0.1198237E+00)
number of electron 325.9999884 magnetization
augmentation part 9.0880262 magnetization
Broyden mixing:
rms(total) = 0.71702E+00 rms(broyden)= 0.71612E+00
rms(prec ) = 0.76094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7709
1.9690 0.9726 0.4613 0.4613 0.4564 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37335.85699012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.29522439
PAW double counting = 34685.87511519 -34016.87511440
entropy T*S EENTRO = 0.00339480
eigenvalues EBANDS = -2613.02525081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.52570382 eV
energy without entropy = -443.52909862 energy(sigma->0) = -443.52683542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2491791E-01 (-0.2046280E+00)
number of electron 325.9999860 magnetization
augmentation part 8.9005150 magnetization
Broyden mixing:
rms(total) = 0.90940E+00 rms(broyden)= 0.90081E+00
rms(prec ) = 0.96621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
1.9832 0.9527 0.5029 0.5029 0.4944 0.2280 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37340.01107243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83216759
PAW double counting = 34761.81549961 -34092.84969992
entropy T*S EENTRO = -0.05647275
eigenvalues EBANDS = -2609.28912514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.50078591 eV
energy without entropy = -443.44431316 energy(sigma->0) = -443.48196166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1581087E+00 (-0.5416839E-01)
number of electron 325.9999872 magnetization
augmentation part 8.9262763 magnetization
Broyden mixing:
rms(total) = 0.56255E+00 rms(broyden)= 0.56126E+00
rms(prec ) = 0.60554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7804
1.8408 1.1645 0.9836 0.9836 0.3720 0.3720 0.3579 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37341.36626270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98448505
PAW double counting = 34787.27381445 -34118.28447319
entropy T*S EENTRO = -0.09103104
eigenvalues EBANDS = -2607.91712694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.34267725 eV
energy without entropy = -443.25164620 energy(sigma->0) = -443.31233357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1462239E+00 (-0.6472129E-01)
number of electron 325.9999866 magnetization
augmentation part 8.9963486 magnetization
Broyden mixing:
rms(total) = 0.52953E+00 rms(broyden)= 0.52801E+00
rms(prec ) = 0.56495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
2.1427 1.2438 1.2438 0.8760 0.8760 0.4412 0.4412 0.3092 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37339.40108371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.11737341
PAW double counting = 34445.19976438 -33775.88297855
entropy T*S EENTRO = -0.09229737
eigenvalues EBANDS = -2610.19514866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.19645338 eV
energy without entropy = -443.10415601 energy(sigma->0) = -443.16568759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6216359E-01 (-0.1994540E-01)
number of electron 325.9999867 magnetization
augmentation part 9.0582621 magnetization
Broyden mixing:
rms(total) = 0.49554E+00 rms(broyden)= 0.49535E+00
rms(prec ) = 0.52801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
2.1684 1.3061 1.0520 1.0520 0.9554 0.9554 0.4366 0.4366 0.3031 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37345.51900423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68225552
PAW double counting = 34671.94019737 -34002.52297680
entropy T*S EENTRO = -0.04760621
eigenvalues EBANDS = -2604.72507257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.13428979 eV
energy without entropy = -443.08668358 energy(sigma->0) = -443.11842105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2486283E-01 (-0.6839766E-01)
number of electron 325.9999879 magnetization
augmentation part 9.2500486 magnetization
Broyden mixing:
rms(total) = 0.22847E+00 rms(broyden)= 0.22001E+00
rms(prec ) = 0.25289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
2.3142 1.1103 1.1103 1.2412 1.2412 0.6518 0.6518 0.4354 0.4354 0.3018
0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37345.30559008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67787339
PAW double counting = 34603.40589477 -33933.84257568
entropy T*S EENTRO = -0.06683585
eigenvalues EBANDS = -2605.03611064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10942696 eV
energy without entropy = -443.04259111 energy(sigma->0) = -443.08714834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3698005E-01 (-0.3264102E-01)
number of electron 325.9999878 magnetization
augmentation part 9.1365861 magnetization
Broyden mixing:
rms(total) = 0.91537E-01 rms(broyden)= 0.88787E-01
rms(prec ) = 0.94467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8537
2.4318 1.3195 1.3195 1.0143 1.0143 0.6915 0.6915 0.4495 0.4495 0.3989
0.3042 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37344.99152925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.73964282
PAW double counting = 34661.18434019 -33991.63296011
entropy T*S EENTRO = -0.06320197
eigenvalues EBANDS = -2605.44061582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.14640701 eV
energy without entropy = -443.08320504 energy(sigma->0) = -443.12533969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7092173E-02 (-0.1373911E-02)
number of electron 325.9999879 magnetization
augmentation part 9.1558035 magnetization
Broyden mixing:
rms(total) = 0.81495E-01 rms(broyden)= 0.81309E-01
rms(prec ) = 0.86113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9532
2.2896 2.2896 1.1941 1.1941 1.0397 1.0397 0.7290 0.7290 0.5257 0.4488
0.4488 0.3027 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37345.87049340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80303426
PAW double counting = 34685.86955628 -34016.31555492
entropy T*S EENTRO = -0.06476298
eigenvalues EBANDS = -2604.63319555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15349919 eV
energy without entropy = -443.08873620 energy(sigma->0) = -443.13191153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1264206E-01 (-0.3705523E-02)
number of electron 325.9999880 magnetization
augmentation part 9.2040096 magnetization
Broyden mixing:
rms(total) = 0.13999E+00 rms(broyden)= 0.13966E+00
rms(prec ) = 0.15510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0093
2.6151 2.5457 1.3243 1.3243 1.0509 1.0509 0.8563 0.8563 0.5773 0.5773
0.4443 0.4443 0.3028 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37346.31559395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81143993
PAW double counting = 34644.17337660 -33974.58991565
entropy T*S EENTRO = -0.07104794
eigenvalues EBANDS = -2604.23231736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16614124 eV
energy without entropy = -443.09509330 energy(sigma->0) = -443.14245859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.6467445E-02 (-0.7098834E-02)
number of electron 325.9999877 magnetization
augmentation part 9.1385889 magnetization
Broyden mixing:
rms(total) = 0.58583E-01 rms(broyden)= 0.56860E-01
rms(prec ) = 0.58737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9402
2.5420 2.5420 1.3255 1.3255 1.0476 1.0476 0.8564 0.8564 0.5791 0.5791
0.4444 0.4444 0.3028 0.1600 0.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37346.84662571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89172761
PAW double counting = 34698.61231271 -34029.05591293
entropy T*S EENTRO = -0.07336645
eigenvalues EBANDS = -2603.74572615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.15967380 eV
energy without entropy = -443.08630735 energy(sigma->0) = -443.13521831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2496546E-02 (-0.1897283E-03)
number of electron 325.9999877 magnetization
augmentation part 9.1378861 magnetization
Broyden mixing:
rms(total) = 0.51655E-01 rms(broyden)= 0.51616E-01
rms(prec ) = 0.53516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
2.5107 2.5107 1.3408 1.3408 1.0366 1.0366 0.8559 0.8559 0.5814 0.5814
0.4445 0.4445 0.3028 0.1600 0.2137 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37346.79627132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88748532
PAW double counting = 34699.24948625 -34029.69270354
entropy T*S EENTRO = -0.07269226
eigenvalues EBANDS = -2603.79539192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16217034 eV
energy without entropy = -443.08947809 energy(sigma->0) = -443.13793959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5980299E-03 (-0.1933156E-04)
number of electron 325.9999877 magnetization
augmentation part 9.1406156 magnetization
Broyden mixing:
rms(total) = 0.45339E-01 rms(broyden)= 0.45337E-01
rms(prec ) = 0.46964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
2.5596 2.5596 1.4121 1.4121 0.9426 0.9426 0.9924 0.8836 0.8836 0.6770
0.5863 0.5863 0.4439 0.4439 0.1600 0.3028 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37346.56388358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87590745
PAW double counting = 34690.29085691 -34020.72837790
entropy T*S EENTRO = -0.07251401
eigenvalues EBANDS = -2604.02147830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16157231 eV
energy without entropy = -443.08905830 energy(sigma->0) = -443.13740098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1205823E-02 (-0.2054242E-03)
number of electron 325.9999877 magnetization
augmentation part 9.1439512 magnetization
Broyden mixing:
rms(total) = 0.39315E-01 rms(broyden)= 0.39246E-01
rms(prec ) = 0.40905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
2.4903 2.4903 1.3324 1.3324 1.2500 1.2500 1.0559 1.0559 0.9253 0.8779
0.5609 0.5609 0.1600 0.3028 0.4405 0.4405 0.4562 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37345.44284760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83928290
PAW double counting = 34648.43993679 -33978.85953711
entropy T*S EENTRO = -0.07282717
eigenvalues EBANDS = -2605.12470307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16277814 eV
energy without entropy = -443.08995096 energy(sigma->0) = -443.13850241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1417776E-02 (-0.1916412E-03)
number of electron 325.9999878 magnetization
augmentation part 9.1455571 magnetization
Broyden mixing:
rms(total) = 0.18847E-01 rms(broyden)= 0.18451E-01
rms(prec ) = 0.19645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9714
2.4120 2.4120 1.4829 1.4829 1.2987 1.2987 1.1206 1.1206 1.0663 0.6759
0.6759 0.6097 0.5393 0.5393 0.4437 0.4437 0.1600 0.3028 0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37344.72096997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82026985
PAW double counting = 34647.04320166 -33977.46144710
entropy T*S EENTRO = -0.06870836
eigenvalues EBANDS = -2605.83445912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16419591 eV
energy without entropy = -443.09548756 energy(sigma->0) = -443.14129313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1654418E-02 (-0.7551206E-04)
number of electron 325.9999877 magnetization
augmentation part 9.1453819 magnetization
Broyden mixing:
rms(total) = 0.21974E-01 rms(broyden)= 0.21915E-01
rms(prec ) = 0.23143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9867
2.5542 1.9854 1.9854 1.6864 1.6864 1.1119 1.1119 0.9996 0.9996 0.7182
0.7182 0.7554 0.1600 0.5746 0.5746 0.3028 0.4430 0.4430 0.5106 0.4127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37344.39789427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81650675
PAW double counting = 34635.55377999 -33965.96994465
entropy T*S EENTRO = -0.07011311
eigenvalues EBANDS = -2606.15610216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16585033 eV
energy without entropy = -443.09573722 energy(sigma->0) = -443.14247929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8014031E-03 (-0.4701408E-04)
number of electron 325.9999877 magnetization
augmentation part 9.1487095 magnetization
Broyden mixing:
rms(total) = 0.26470E-01 rms(broyden)= 0.26432E-01
rms(prec ) = 0.27797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
2.7754 2.4932 2.4932 1.5633 1.5633 1.1088 1.1088 1.0397 1.0397 0.9106
0.9106 0.7039 0.7039 0.5521 0.5521 0.5709 0.1600 0.4432 0.4432 0.3028
0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37344.17351319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81603849
PAW double counting = 34634.70228295 -33965.11851458
entropy T*S EENTRO = -0.06996387
eigenvalues EBANDS = -2606.38089866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16665173 eV
energy without entropy = -443.09668786 energy(sigma->0) = -443.14333044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1466997E-02 (-0.4942008E-04)
number of electron 325.9999877 magnetization
augmentation part 9.1452162 magnetization
Broyden mixing:
rms(total) = 0.27925E-01 rms(broyden)= 0.27909E-01
rms(prec ) = 0.29698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
2.8209 2.8209 1.9207 1.9207 1.5014 1.5014 1.2088 1.2088 1.1445 1.1445
0.9064 0.7683 0.7683 0.5583 0.5583 0.6048 0.6048 0.1600 0.4433 0.4433
0.3028 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37343.72791406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81481027
PAW double counting = 34630.19383616 -33960.60890407
entropy T*S EENTRO = -0.06924484
eigenvalues EBANDS = -2606.82861931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16811873 eV
energy without entropy = -443.09887389 energy(sigma->0) = -443.14503712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4373429E-03 (-0.8274021E-04)
number of electron 325.9999877 magnetization
augmentation part 9.1513296 magnetization
Broyden mixing:
rms(total) = 0.12959E-01 rms(broyden)= 0.12752E-01
rms(prec ) = 0.13306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
3.6087 2.5752 2.1694 2.1694 1.1592 1.1592 1.3712 1.3712 1.2536 1.2536
0.8464 0.8464 0.7462 0.7462 0.5564 0.5564 0.6261 0.6261 0.1600 0.4432
0.4432 0.3028 0.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37343.80829655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81728857
PAW double counting = 34638.55525578 -33968.97056234
entropy T*S EENTRO = -0.06836028
eigenvalues EBANDS = -2606.75179837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16855607 eV
energy without entropy = -443.10019579 energy(sigma->0) = -443.14576931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7478540E-03 (-0.3018185E-04)
number of electron 325.9999877 magnetization
augmentation part 9.1520504 magnetization
Broyden mixing:
rms(total) = 0.10534E-01 rms(broyden)= 0.10520E-01
rms(prec ) = 0.11325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
3.7836 2.4267 2.1622 2.1622 1.5224 1.5224 1.1402 1.1402 1.2232 1.2232
0.9188 0.9188 0.7428 0.7428 0.7938 0.1600 0.5578 0.5578 0.3028 0.4432
0.4432 0.5967 0.5967 0.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37343.99652561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82951151
PAW double counting = 34648.48926872 -33978.90857266
entropy T*S EENTRO = -0.06880594
eigenvalues EBANDS = -2606.57209707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16930393 eV
energy without entropy = -443.10049798 energy(sigma->0) = -443.14636861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5852558E-04 (-0.1613254E-04)
number of electron 325.9999877 magnetization
augmentation part 9.1508698 magnetization
Broyden mixing:
rms(total) = 0.70339E-02 rms(broyden)= 0.70269E-02
rms(prec ) = 0.74449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
3.6281 2.8414 2.3314 2.3314 2.5041 1.3846 1.3846 1.1389 1.1389 1.0051
1.0051 0.8014 0.8014 0.7081 0.7081 0.6999 0.6999 0.5573 0.5573 0.6279
0.1600 0.4432 0.4432 0.3028 0.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37344.01672640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82996919
PAW double counting = 34651.74105613 -33982.16099507
entropy T*S EENTRO = -0.06857155
eigenvalues EBANDS = -2606.55201188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16936245 eV
energy without entropy = -443.10079090 energy(sigma->0) = -443.14650527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1763779E-03 (-0.8729963E-05)
number of electron 325.9999877 magnetization
augmentation part 9.1496932 magnetization
Broyden mixing:
rms(total) = 0.45138E-02 rms(broyden)= 0.45112E-02
rms(prec ) = 0.48744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
4.2320 2.9033 2.4095 2.4095 2.2659 1.5488 1.5488 1.1504 1.1504 1.0361
1.0361 0.8435 0.8435 0.8630 0.7819 0.7819 0.1600 0.5575 0.5575 0.3028
0.4432 0.4432 0.6226 0.6226 0.6162 0.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37344.16406185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83596570
PAW double counting = 34657.73683384 -33988.16070146
entropy T*S EENTRO = -0.06864801
eigenvalues EBANDS = -2606.40684419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16953883 eV
energy without entropy = -443.10089083 energy(sigma->0) = -443.14665616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1138720E-03 (-0.5640585E-05)
number of electron 325.9999877 magnetization
augmentation part 9.1502415 magnetization
Broyden mixing:
rms(total) = 0.31294E-02 rms(broyden)= 0.30551E-02
rms(prec ) = 0.32424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
5.7422 3.0390 2.7099 2.7099 2.2949 1.4609 1.4609 1.1652 1.1652 1.0662
1.0662 0.8799 0.8799 0.9636 0.9636 0.7909 0.7909 0.1600 0.5574 0.5574
0.3028 0.4432 0.4432 0.6332 0.6332 0.6061 0.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37344.21447917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83547094
PAW double counting = 34659.02643068 -33989.45030070
entropy T*S EENTRO = -0.06846772
eigenvalues EBANDS = -2606.35622386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16965270 eV
energy without entropy = -443.10118498 energy(sigma->0) = -443.14683013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.7592073E-04 (-0.3530258E-05)
number of electron 325.9999878 magnetization
augmentation part 9.1494922 magnetization
Broyden mixing:
rms(total) = 0.31717E-02 rms(broyden)= 0.31552E-02
rms(prec ) = 0.33195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
6.3323 2.9162 2.7924 2.7924 2.3098 1.4611 1.4611 1.1627 1.1627 1.0569
1.0569 1.0310 1.0310 0.8797 0.8797 0.7796 0.7796 0.1600 0.7770 0.5574
0.5574 0.3028 0.4432 0.4432 0.6475 0.6475 0.6170 0.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37344.27298262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83590309
PAW double counting = 34660.34279723 -33990.76776531
entropy T*S EENTRO = -0.06848085
eigenvalues EBANDS = -2606.29711729
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16972862 eV
energy without entropy = -443.10124777 energy(sigma->0) = -443.14690167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3023597E-05 (-0.9095879E-06)
number of electron 325.9999878 magnetization
augmentation part 9.1494922 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22666.17604292
-Hartree energ DENC = -37344.28536685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83626582
PAW double counting = 34660.09869454 -33990.52376882
entropy T*S EENTRO = -0.06866635
eigenvalues EBANDS = -2606.28480712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16973165 eV
energy without entropy = -443.10106529 energy(sigma->0) = -443.14684286
--------------------------------------------------------------------------------------------------------
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 -89.8810 2 -89.9148 3 -89.8788 4 -89.8865 5 -90.0202
6 -90.0132 7 -89.7355 8 -90.2166 9 -89.7478 10 -90.2087
11 -90.6524 12 -89.8522 13 -89.8957 14 -89.8631 15 -89.9474
16 -89.9999 17 -90.0620 18 -89.8724 19 -90.2044 20 -89.8933
21 -90.2142 22 -89.8793 23 -89.9251 24 -89.8822 25 -89.8797
26 -90.1343 27 -90.0315 28 -89.7234 29 -90.2185 30 -89.7420
31 -90.2119 32 -89.8546 33 -89.8974 34 -89.8591 35 -89.9397
36 -89.9880 37 -90.1571 38 -89.9038 39 -90.2041 40 -89.9074
41 -90.2149 42 -90.5355 43 -76.6663 44 -76.8125 45 -76.9912
46 -76.9943 47 -76.7276 48 -76.0991 49 -76.9941 50 -76.9942
51 -76.4825 52 -76.7962 53 -76.9874 54 -76.9941 55 -76.7592
56 -76.6947 57 -76.9951 58 -76.9888 59 -39.9956 60 -40.2957
61 -40.3278 62 -39.9027 63 -40.3161 64 -40.3250 65 -40.3003
66 -40.3115 67 -39.9233 68 -40.3035 69 -40.3248 70 -39.9022
71 -40.3273 72 -40.2945 73 -36.2954 74 -68.8528 75 -80.8031
76 -80.4028 77 -80.5782 78 -81.0539 79 -77.4251 80 -78.2810
E-fermi : -0.9207 XC(G=0): -5.5473 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3780 2.00000
2 -25.1618 2.00000
3 -24.6069 2.00000
4 -24.4191 2.00000
5 -21.7337 2.00000
6 -21.6904 2.00000
7 -21.5853 2.00000
8 -21.4034 2.00000
9 -21.2034 2.00000
10 -21.2029 2.00000
11 -21.1999 2.00000
12 -21.1969 2.00000
13 -21.0210 2.00000
14 -20.9590 2.00000
15 -20.7661 2.00000
16 -20.7643 2.00000
17 -20.7033 2.00000
18 -20.7033 2.00000
19 -20.6281 2.00000
20 -20.4213 2.00000
21 -20.4026 2.00000
22 -20.1943 2.00000
23 -15.9028 2.00000
24 -12.4030 2.00000
25 -11.7219 2.00000
26 -11.4078 2.00000
27 -11.3253 2.00000
28 -10.9773 2.00000
29 -10.9678 2.00000
30 -10.7695 2.00000
31 -10.6499 2.00000
32 -10.4707 2.00000
33 -10.4599 2.00000
34 -10.3381 2.00000
35 -10.3329 2.00000
36 -10.2319 2.00000
37 -10.2189 2.00000
38 -10.1065 2.00000
39 -10.0661 2.00000
40 -10.0599 2.00000
41 -9.7528 2.00000
42 -9.7039 2.00000
43 -9.6565 2.00000
44 -9.6367 2.00000
45 -9.5117 2.00000
46 -9.3507 2.00000
47 -9.2957 2.00000
48 -9.1835 2.00000
49 -9.1087 2.00000
50 -8.9050 2.00000
51 -8.8655 2.00000
52 -8.7417 2.00000
53 -8.7052 2.00000
54 -8.5002 2.00000
55 -8.3738 2.00000
56 -8.1574 2.00000
57 -8.1072 2.00000
58 -7.9926 2.00000
59 -7.8426 2.00000
60 -7.8212 2.00000
61 -7.7035 2.00000
62 -7.6630 2.00000
63 -7.6221 2.00000
64 -7.5422 2.00000
65 -7.1741 2.00000
66 -7.0955 2.00000
67 -7.0632 2.00000
68 -7.0050 2.00000
69 -6.9724 2.00000
70 -6.9498 2.00000
71 -6.9046 2.00000
72 -6.8913 2.00000
73 -6.8348 2.00000
74 -6.7411 2.00000
75 -6.6888 2.00000
76 -6.5923 2.00000
77 -6.4927 2.00000
78 -6.3605 2.00000
79 -6.3302 2.00000
80 -6.2603 2.00000
81 -6.0051 2.00000
82 -5.8603 2.00000
83 -5.8176 2.00000
84 -5.7811 2.00000
85 -5.7443 2.00000
86 -5.7237 2.00000
87 -5.6683 2.00000
88 -5.6184 2.00000
89 -5.5834 2.00000
90 -5.5354 2.00000
91 -5.3712 2.00000
92 -5.3615 2.00000
93 -5.2066 2.00000
94 -5.1510 2.00000
95 -5.0994 2.00000
96 -5.0254 2.00000
97 -5.0177 2.00000
98 -5.0100 2.00000
99 -4.9089 2.00000
100 -4.8654 2.00000
101 -4.7921 2.00000
102 -4.7587 2.00000
103 -4.7273 2.00000
104 -4.7190 2.00000
105 -4.6777 2.00000
106 -4.6556 2.00000
107 -4.6522 2.00000
108 -4.5660 2.00000
109 -4.5232 2.00000
110 -4.5033 2.00000
111 -4.4792 2.00000
112 -4.4621 2.00000
113 -4.4115 2.00000
114 -4.3818 2.00000
115 -4.3419 2.00000
116 -4.2083 2.00000
117 -4.1871 2.00000
118 -4.1462 2.00000
119 -4.1392 2.00000
120 -4.0872 2.00000
121 -3.9817 2.00000
122 -3.9133 2.00000
123 -3.7784 2.00000
124 -3.7609 2.00000
125 -3.7338 2.00000
126 -3.6972 2.00000
127 -3.6254 2.00000
128 -3.5532 2.00000
129 -3.5219 2.00000
130 -3.4952 2.00000
131 -3.4691 2.00000
132 -3.4155 2.00000
133 -3.3444 2.00000
134 -3.2327 2.00000
135 -3.1766 2.00000
136 -2.7412 2.00000
137 -2.6702 2.00000
138 -2.6504 2.00000
139 -2.5667 2.00000
140 -2.4910 2.00000
141 -2.3719 2.00000
142 -2.3537 2.00000
143 -2.3465 2.00000
144 -2.3331 2.00000
145 -2.2788 2.00000
146 -2.2686 2.00000
147 -2.2678 2.00000
148 -2.1991 2.00000
149 -2.1757 2.00000
150 -2.1389 2.00000
151 -2.1216 2.00000
152 -2.0005 2.00000
153 -1.9821 2.00000
154 -1.9146 2.00000
155 -1.8474 2.00000
156 -1.7694 2.00000
157 -1.6877 2.00000
158 -1.4740 2.00065
159 -1.3490 2.00985
160 -1.2655 2.03500
161 -1.0228 1.75158
162 -0.9947 1.58145
163 -0.9128 0.93383
164 -0.7012 -0.06500
165 0.2646 -0.00000
166 0.5893 -0.00000
167 0.5977 -0.00000
168 0.6651 -0.00000
169 0.6678 -0.00000
170 0.6733 -0.00000
171 0.8390 -0.00000
172 0.8707 -0.00000
173 0.9218 -0.00000
174 0.9519 -0.00000
175 1.0214 -0.00000
176 1.1664 -0.00000
177 1.1897 -0.00000
178 1.3359 -0.00000
179 1.5012 -0.00000
180 1.5528 -0.00000
181 1.6471 -0.00000
182 1.6613 -0.00000
183 2.0331 -0.00000
184 2.0422 -0.00000
185 2.1040 -0.00000
186 2.1785 -0.00000
187 2.2061 -0.00000
188 2.2393 -0.00000
189 2.3654 -0.00000
190 2.3939 -0.00000
191 2.4301 -0.00000
192 2.4465 -0.00000
193 2.4808 -0.00000
194 2.5067 -0.00000
195 2.5117 -0.00000
196 2.7657 -0.00000
197 2.7723 -0.00000
198 2.8486 -0.00000
199 2.9465 -0.00000
200 3.1180 -0.00000
201 3.1404 -0.00000
202 3.1433 -0.00000
203 3.1530 -0.00000
204 3.1682 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3768 2.00000
2 -25.1617 2.00000
3 -24.6065 2.00000
4 -24.4184 2.00000
5 -21.5768 2.00000
6 -21.5749 2.00000
7 -21.5436 2.00000
8 -21.5419 2.00000
9 -21.4196 2.00000
10 -21.4029 2.00000
11 -21.4006 2.00000
12 -20.8847 2.00000
13 -20.8826 2.00000
14 -20.8449 2.00000
15 -20.8420 2.00000
16 -20.7601 2.00000
17 -20.7118 2.00000
18 -20.6320 2.00000
19 -20.5951 2.00000
20 -20.5607 2.00000
21 -20.4019 2.00000
22 -20.1952 2.00000
23 -15.9020 2.00000
24 -11.8752 2.00000
25 -11.8681 2.00000
26 -11.2461 2.00000
27 -11.2323 2.00000
28 -11.0203 2.00000
29 -10.9825 2.00000
30 -10.8644 2.00000
31 -10.8571 2.00000
32 -10.7672 2.00000
33 -10.6704 2.00000
34 -10.5764 2.00000
35 -10.5512 2.00000
36 -10.3823 2.00000
37 -10.3330 2.00000
38 -10.3217 2.00000
39 -10.2821 2.00000
40 -9.7717 2.00000
41 -9.7452 2.00000
42 -9.7068 2.00000
43 -9.6066 2.00000
44 -9.5803 2.00000
45 -9.4582 2.00000
46 -9.4187 2.00000
47 -9.4156 2.00000
48 -9.3494 2.00000
49 -9.2879 2.00000
50 -8.7515 2.00000
51 -8.7049 2.00000
52 -8.6866 2.00000
53 -8.4923 2.00000
54 -8.4842 2.00000
55 -8.3918 2.00000
56 -8.3033 2.00000
57 -8.0810 2.00000
58 -7.9718 2.00000
59 -7.8244 2.00000
60 -7.5677 2.00000
61 -7.5623 2.00000
62 -7.5006 2.00000
63 -7.4557 2.00000
64 -7.3865 2.00000
65 -7.3270 2.00000
66 -7.1490 2.00000
67 -6.9496 2.00000
68 -6.9137 2.00000
69 -6.8842 2.00000
70 -6.8643 2.00000
71 -6.7024 2.00000
72 -6.6665 2.00000
73 -6.4900 2.00000
74 -6.4533 2.00000
75 -6.3891 2.00000
76 -6.1118 2.00000
77 -6.0578 2.00000
78 -6.0084 2.00000
79 -5.9472 2.00000
80 -5.9043 2.00000
81 -5.8742 2.00000
82 -5.8181 2.00000
83 -5.7535 2.00000
84 -5.7008 2.00000
85 -5.6402 2.00000
86 -5.6120 2.00000
87 -5.5200 2.00000
88 -5.4753 2.00000
89 -5.4393 2.00000
90 -5.4215 2.00000
91 -5.3934 2.00000
92 -5.3668 2.00000
93 -5.2937 2.00000
94 -5.2562 2.00000
95 -5.2120 2.00000
96 -5.1287 2.00000
97 -5.0410 2.00000
98 -5.0304 2.00000
99 -4.9901 2.00000
100 -4.9641 2.00000
101 -4.9465 2.00000
102 -4.9300 2.00000
103 -4.8705 2.00000
104 -4.8519 2.00000
105 -4.7483 2.00000
106 -4.7203 2.00000
107 -4.6866 2.00000
108 -4.5963 2.00000
109 -4.5793 2.00000
110 -4.5352 2.00000
111 -4.5263 2.00000
112 -4.4771 2.00000
113 -4.4665 2.00000
114 -4.3738 2.00000
115 -4.3430 2.00000
116 -4.3014 2.00000
117 -4.2613 2.00000
118 -4.1950 2.00000
119 -4.1700 2.00000
120 -4.0581 2.00000
121 -4.0488 2.00000
122 -3.9945 2.00000
123 -3.9389 2.00000
124 -3.9255 2.00000
125 -3.8572 2.00000
126 -3.8140 2.00000
127 -3.7415 2.00000
128 -3.7006 2.00000
129 -3.6105 2.00000
130 -3.5067 2.00000
131 -3.4290 2.00000
132 -3.4020 2.00000
133 -3.3806 2.00000
134 -3.3455 2.00000
135 -3.2868 2.00000
136 -3.2652 2.00000
137 -3.1310 2.00000
138 -3.1227 2.00000
139 -3.1070 2.00000
140 -3.0340 2.00000
141 -2.9342 2.00000
142 -2.8695 2.00000
143 -2.7412 2.00000
144 -2.6878 2.00000
145 -2.6395 2.00000
146 -2.3627 2.00000
147 -2.3583 2.00000
148 -2.2642 2.00000
149 -2.2505 2.00000
150 -2.2130 2.00000
151 -2.1902 2.00000
152 -2.1664 2.00000
153 -2.0738 2.00000
154 -2.0705 2.00000
155 -1.9668 2.00000
156 -1.9526 2.00000
157 -1.9080 2.00000
158 -1.8990 2.00000
159 -1.8618 2.00000
160 -1.7346 2.00000
161 -1.7186 2.00000
162 -1.3471 2.01019
163 -1.0003 1.61814
164 -0.9174 0.97200
165 0.3397 -0.00000
166 0.3442 -0.00000
167 0.8007 -0.00000
168 0.8028 -0.00000
169 1.5093 -0.00000
170 1.5334 -0.00000
171 1.5730 -0.00000
172 1.5845 -0.00000
173 1.6004 -0.00000
174 1.6146 -0.00000
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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
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Hartree 33024.63997-27765.10029 32084.38916 78.18143 -57.29764 -30.84506
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Total -0.3850695 -26.3905894 -20.0239410 -0.9969634 1.2065496 -2.3773180
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VOLUME and BASIS-vectors are now :
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0.259E+02 0.621E+03 0.501E+02 -.495E+02 -.642E+03 -.563E+02 0.236E+02 0.210E+02 0.620E+01 -.576E-04 0.554E-02 -.810E-03
0.261E+02 0.623E+03 -.499E+02 -.499E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.647E+01 -.167E-04 0.446E-02 0.114E-03
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0.260E+02 0.620E+03 -.504E+02 -.496E+02 -.640E+03 0.563E+02 0.237E+02 0.207E+02 -.596E+01 -.738E-04 0.534E-02 0.135E-02
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0.375E+02 -.828E+02 0.286E+02 -.426E+02 0.837E+02 -.329E+02 0.513E+01 -.959E+00 0.432E+01 -.184E-03 -.113E-02 -.114E-03
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-.415E+02 0.110E+03 0.312E+02 0.468E+02 -.111E+03 -.359E+02 -.529E+01 0.870E+00 0.470E+01 0.683E-04 0.493E-03 -.978E-04
0.339E+02 -.843E+02 -.331E+02 -.389E+02 0.852E+02 0.375E+02 0.496E+01 -.930E+00 -.441E+01 -.417E-03 -.120E-02 0.217E-03
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0.174E+02 -.103E+03 -.225E+02 -.178E+02 0.105E+03 0.228E+02 -.767E-03 -.696E+00 0.130E+00 0.503E-03 -.713E-02 -.543E-03
0.250E+02 -.468E+03 -.426E+02 -.282E+02 0.477E+03 0.450E+02 0.307E+01 -.846E+01 -.250E+01 0.981E-03 -.156E-01 -.633E-03
-.215E+03 -.756E+03 -.687E+02 0.258E+03 0.770E+03 0.618E+02 -.432E+02 -.143E+02 0.689E+01 0.127E-02 -.848E-02 -.187E-02
0.596E+01 -.754E+03 0.350E+03 -.323E+01 0.774E+03 -.392E+03 -.249E+01 -.204E+02 0.431E+02 0.593E-03 -.768E-02 -.213E-02
0.509E+02 -.782E+03 -.335E+03 -.628E+02 0.799E+03 0.379E+03 0.119E+02 -.175E+02 -.439E+02 -.354E-03 -.947E-02 0.364E-03
0.208E+03 -.738E+03 0.270E+02 -.249E+03 0.750E+03 -.167E+02 0.398E+02 -.119E+02 -.100E+02 -.601E-03 -.923E-02 0.874E-03
0.828E+02 -.835E+03 -.123E+03 -.844E+02 0.854E+03 0.125E+03 0.155E+01 -.211E+02 -.194E+01 -.900E-03 -.204E-02 0.277E-02
-.178E+03 -.815E+03 0.245E+03 0.182E+03 0.821E+03 -.250E+03 -.318E+01 -.597E+01 0.378E+01 0.891E-02 -.178E-01 -.125E-01
-----------------------------------------------------------------------------------------------
-.905E+02 0.212E+02 0.270E+02 0.227E-12 -.682E-12 0.000E+00 0.905E+02 -.211E+02 -.269E+02 0.791E-02 -.843E-01 -.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50182 7.77993 0.68219 0.000139 -0.001080 -0.009949
6.50526 9.75491 4.81785 0.005228 -0.010685 0.013705
0.75357 7.77709 2.09071 0.000032 -0.006157 0.011009
0.75594 9.70475 3.44451 -0.005004 0.000177 -0.011678
6.56356 13.70876 4.72427 0.006161 0.270751 0.223517
0.79038 13.60818 3.32785 0.001803 0.025857 -0.070247
6.49943 11.61068 0.71247 -0.011782 -0.013076 0.019923
6.47401 5.80790 4.79140 0.004952 0.011669 -0.002113
0.75971 11.60780 2.08766 0.001650 -0.002086 -0.002180
0.72614 5.79002 3.40270 0.003317 0.006323 0.001469
2.60648 16.64515 5.68506 0.193240 0.395826 -0.719107
6.50350 7.79355 6.11782 0.004343 -0.002251 -0.007119
6.50748 9.71881 10.17621 -0.001565 0.008863 0.015588
0.75515 7.80778 7.51975 0.002990 -0.007467 0.014983
0.76339 9.78910 8.80437 -0.003550 -0.034377 -0.007427
6.51938 13.59797 10.29292 -0.227029 0.035900 0.077983
0.75764 13.63957 8.94813 0.088611 2.186380 -0.917224
6.51690 11.75301 6.08811 -0.016106 -0.007487 0.008867
6.47429 5.78852 10.21640 0.005266 0.006360 -0.007829
0.76357 11.77386 7.49907 -0.024420 -0.176526 -0.086331
0.72729 5.81255 8.83163 0.006369 0.006964 0.000885
2.66948 7.77966 0.68317 0.000837 -0.002938 -0.009800
2.67611 9.74366 4.81169 -0.012222 -0.004008 0.012379
4.58597 7.78106 2.08939 -0.000365 -0.003738 0.015696
4.59280 9.70986 3.44315 0.000548 0.003866 0.000270
2.70489 13.64589 4.69410 0.020170 0.425050 0.230106
4.64301 13.65352 3.35788 0.021650 -0.014828 -0.140971
2.68950 11.60686 0.72517 0.012241 0.000896 0.017536
2.64226 5.80202 4.79041 0.004861 0.009756 -0.004119
4.60184 11.63585 2.12115 0.006550 -0.047509 -0.033856
4.55841 5.79297 3.40196 0.004419 0.008508 0.004633
2.66892 7.78664 6.11725 0.003070 -0.000779 -0.010524
2.67968 9.71961 10.18010 -0.000544 0.008289 0.018536
4.58598 7.79879 7.51464 0.003718 -0.002373 0.011846
4.59320 9.77235 8.80265 -0.002258 -0.000616 -0.016960
2.68234 13.59198 10.30972 0.053030 0.066809 0.010188
4.58598 13.67398 8.91407 -0.033898 0.139656 -0.003700
2.68267 11.72949 6.09591 0.007794 0.015832 0.034571
2.64252 5.78842 10.21753 0.005710 0.004482 -0.007804
4.60036 11.75563 7.49733 0.001416 0.015614 0.012239
4.55799 5.80780 8.83132 0.006517 0.006758 0.001321
4.61234 16.71468 8.04019 0.092759 0.048270 -0.053472
2.67205 14.99842 5.66683 0.395340 0.081621 -0.371083
0.86027 14.93120 2.28846 -0.021531 -0.039770 0.030461
2.55856 4.50412 5.86380 0.002186 -0.001104 0.008970
0.64132 4.48237 2.34102 -0.001200 -0.006218 -0.011843
2.77278 14.91704 0.50184 -0.008217 -0.081064 -0.026743
0.91038 15.18002 8.20163 0.900457 -2.098160 1.046173
2.55788 4.48366 0.44524 -0.002097 -0.004678 0.008307
0.64370 4.52710 7.74369 -0.002688 -0.007409 -0.010313
6.54356 15.04986 5.70849 -0.018698 -0.174782 -0.161027
4.71530 14.93693 2.27076 -0.069024 -0.035481 0.117412
6.38937 4.51213 5.86740 0.000659 -0.001602 0.007807
4.47520 4.48580 2.33960 -0.000408 -0.002010 -0.009493
6.60630 14.93073 0.47750 0.036659 -0.059405 -0.031652
4.54245 15.07768 8.04673 0.003625 -0.120002 0.071590
6.39060 4.48411 0.44448 -0.001589 -0.003071 0.009589
4.47388 4.52031 7.74585 -0.000933 -0.008014 -0.010899
0.09403 15.03414 1.63697 0.008884 0.000323 0.009349
7.14965 4.42785 6.51974 0.001005 -0.005469 -0.003551
1.39974 4.39203 1.68916 0.001204 -0.005480 0.001542
2.00771 15.03292 1.15402 0.016862 0.010914 -0.029860
0.34603 15.86886 7.84060 -0.789697 0.130521 0.005550
7.14836 4.39515 1.09759 0.002420 -0.007272 -0.003186
1.40520 4.43605 7.09387 0.003013 -0.007871 -0.000320
7.24642 15.73545 5.69212 -0.069732 -0.064250 -0.117350
3.93496 15.04305 1.63339 0.024925 -0.006012 0.039118
3.31770 4.41910 6.51694 0.003676 -0.005580 -0.003033
5.23315 4.39573 1.68691 0.001063 -0.005196 0.002948
5.84398 15.03297 1.13791 -0.000347 0.011567 -0.023423
3.31659 4.39432 1.09693 0.001427 -0.005770 -0.000901
5.23489 4.43335 7.09467 0.002431 -0.008546 0.001330
3.44216 18.69858 6.97990 -0.437302 1.166560 0.528164
3.55745 17.38505 6.88831 -0.178535 0.280052 -0.093381
6.14541 17.10569 7.81559 0.104770 0.028388 -0.029021
2.69231 17.24217 4.18359 0.241710 -0.636384 0.761231
4.23810 17.23896 9.49416 -0.011829 0.007489 0.127102
1.07225 16.90563 6.04004 -1.005341 0.245705 0.160334
3.28010 19.98088 7.21631 -0.088161 -1.674011 0.132266
4.35918 18.86649 5.64284 0.724365 -0.259404 -0.767000
-----------------------------------------------------------------------------------
total drift: 0.000609 -0.014343 0.039714
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.1697316473 eV
energy without entropy= -443.1010652925 energy(sigma->0) = -443.14684286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.921 0.161 1.786
6 0.709 0.929 0.152 1.790
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.917 0.149 1.772
11 0.626 0.938 0.468 2.031
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.921 0.060 1.705
16 0.711 0.928 0.153 1.791
17 0.704 0.893 0.145 1.741
18 0.726 0.920 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.922 0.056 1.704
21 0.706 0.915 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.705 0.914 0.161 1.780
27 0.710 0.923 0.151 1.783
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.925 0.153 1.787
37 0.704 0.911 0.165 1.779
38 0.725 0.922 0.056 1.703
39 0.706 0.918 0.149 1.773
40 0.725 0.919 0.055 1.699
41 0.706 0.916 0.149 1.771
42 0.627 0.956 0.489 2.073
43 1.238 2.957 0.005 4.201
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.934 0.009 4.191
48 1.234 2.944 0.008 4.186
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.939 0.010 4.192
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.237 2.969 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.150 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.095 0.003 0.000 0.099
74 0.993 2.117 0.007 3.118
75 1.473 3.754 0.005 5.233
76 1.476 3.736 0.006 5.217
77 1.475 3.750 0.006 5.231
78 1.471 3.768 0.005 5.244
79 1.485 3.631 0.002 5.118
80 1.499 3.582 0.001 5.082
--------------------------------------------------
tot 61.78 110.26 4.97 177.01
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 869.734
User time (sec): 867.522
System time (sec): 2.212
Elapsed time (sec): 869.847
Maximum memory used (kb): 1581012.
Average memory used (kb): N/A
Minor page faults: 176811
Major page faults: 0
Voluntary context switches: 9544