iterations/neb0_image07_iter6_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 09:10:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.306- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.656 0.521- 76 1.59 43 1.65 78 1.67 74 1.72 80 1.92
12 0.850 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 2.35 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.39
17 0.103 0.542 0.822- 48 1.56 16 2.37 36 2.39 20 2.39
18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.39
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.539 0.434- 43 1.66 6 2.36 27 2.36 38 2.37
27 0.606 0.542 0.313- 52 1.68 26 2.36 5 2.37 30 2.39
28 0.353 0.459 0.068- 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 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.68 28 2.35 37 2.38 17 2.39
37 0.600 0.541 0.820- 56 1.65 36 2.38 40 2.38 16 2.39
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.598 0.661 0.742- 75 1.58 77 1.59 56 1.63 74 1.70
43 0.330 0.591 0.528- 11 1.65 26 1.66
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.112 0.600 0.776- 63 1.02 17 1.56
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.867 0.592 0.535- 66 0.98 5 1.65
52 0.617 0.591 0.208- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.597 0.742- 42 1.63 37 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.084 0.628 0.710- 48 1.02
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.533- 51 0.98
67 0.515 0.595 0.150- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 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 0.684 0.176 0.654- 58 1.01
73 0.445 0.747 0.646- 79 1.09
74 0.458 0.687 0.637- 42 1.70 11 1.72
75 0.794 0.679 0.722- 42 1.58
76 0.302 0.682 0.391- 11 1.59
77 0.545 0.680 0.877- 42 1.59
78 0.143 0.665 0.575- 11 1.67
79 0.434 0.790 0.663- 73 1.09
80 0.555 0.693 0.482- 11 1.92
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)
0.849142350 0.307739070 0.062585080
0.849760200 0.385308970 0.444320520
0.099048030 0.307493880 0.192499860
0.099350480 0.383472140 0.317714860
0.858954110 0.542399620 0.438160870
0.103022170 0.537543610 0.305603630
0.847318850 0.458951520 0.066406140
0.845515300 0.229831850 0.442154230
0.099215640 0.458547510 0.192124570
0.095319240 0.229076620 0.313809960
0.344832910 0.655774480 0.521019270
0.849688690 0.308126400 0.564934290
0.849369870 0.384421440 0.938918970
0.099352600 0.309204800 0.694455300
0.100347620 0.387731980 0.812942320
0.852206350 0.537415970 0.950112640
0.102724290 0.541957900 0.821566400
0.851162500 0.464343550 0.560762160
0.845504030 0.229070250 0.942530590
0.100793330 0.466038160 0.690880010
0.095653640 0.230201110 0.814988370
0.349173160 0.307760190 0.062725410
0.349934090 0.384675580 0.443594390
0.599242330 0.307925820 0.192472530
0.600242700 0.384004790 0.317795650
0.350612640 0.539264450 0.434473690
0.606095860 0.541768160 0.312753660
0.353196240 0.458718300 0.068346430
0.345208460 0.229494320 0.442044610
0.601590980 0.461060680 0.198887100
0.595402310 0.229466730 0.313957460
0.348749510 0.307712590 0.564763210
0.350903820 0.384528670 0.939459540
0.599112660 0.308485780 0.693409490
0.600058170 0.386556700 0.812052810
0.352714440 0.537010070 0.952501990
0.600113710 0.540871760 0.820317690
0.350948500 0.463105800 0.561264090
0.345622730 0.229095650 0.942689820
0.601077500 0.464748100 0.690836920
0.595498690 0.229828050 0.814782560
0.597670470 0.661218820 0.742459320
0.330061630 0.590706410 0.528247540
0.112854330 0.589682800 0.209357650
0.334459330 0.177993150 0.540553030
0.084222230 0.177339240 0.215972930
0.362958630 0.589480730 0.046671720
0.111743960 0.600107760 0.775668250
0.334469080 0.177570070 0.041061340
0.084667930 0.179576350 0.714104720
0.866502080 0.592344430 0.535284960
0.617154700 0.590724510 0.208319280
0.834253490 0.178455830 0.540993230
0.584628130 0.177802670 0.215893840
0.861992260 0.590079380 0.043898490
0.594266530 0.596758150 0.742415710
0.834516640 0.177554570 0.040923960
0.584393570 0.179005130 0.714455190
0.012801650 0.594116700 0.149507140
0.933435460 0.175182580 0.601187820
0.183193130 0.173804960 0.155827790
0.262869090 0.593960810 0.106874950
0.084044580 0.627907210 0.709961470
0.933453940 0.173984640 0.101116710
0.184112730 0.175829290 0.654245480
0.950875870 0.621428100 0.532509390
0.514690770 0.595105990 0.150422850
0.433450050 0.174668480 0.600849570
0.683594780 0.174211050 0.155745830
0.763068590 0.594025270 0.105433790
0.433488090 0.174067900 0.101192740
0.683704810 0.175530660 0.654389160
0.444768530 0.747452510 0.645929580
0.457555530 0.687167870 0.636788080
0.793836330 0.678773480 0.721572880
0.301549450 0.681835140 0.390686980
0.544960210 0.680441960 0.876874090
0.142577940 0.664708810 0.574947130
0.434121480 0.789725250 0.662776900
0.555294020 0.693372580 0.481510740
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)
0.84914235 0.30773907 0.06258508
0.84976020 0.38530897 0.44432052
0.09904803 0.30749388 0.19249986
0.09935048 0.38347214 0.31771486
0.85895411 0.54239962 0.43816087
0.10302217 0.53754361 0.30560363
0.84731885 0.45895152 0.06640614
0.84551530 0.22983185 0.44215423
0.09921564 0.45854751 0.19212457
0.09531924 0.22907662 0.31380996
0.34483291 0.65577448 0.52101927
0.84968869 0.30812640 0.56493429
0.84936987 0.38442144 0.93891897
0.09935260 0.30920480 0.69445530
0.10034762 0.38773198 0.81294232
0.85220635 0.53741597 0.95011264
0.10272429 0.54195790 0.82156640
0.85116250 0.46434355 0.56076216
0.84550403 0.22907025 0.94253059
0.10079333 0.46603816 0.69088001
0.09565364 0.23020111 0.81498837
0.34917316 0.30776019 0.06272541
0.34993409 0.38467558 0.44359439
0.59924233 0.30792582 0.19247253
0.60024270 0.38400479 0.31779565
0.35061264 0.53926445 0.43447369
0.60609586 0.54176816 0.31275366
0.35319624 0.45871830 0.06834643
0.34520846 0.22949432 0.44204461
0.60159098 0.46106068 0.19888710
0.59540231 0.22946673 0.31395746
0.34874951 0.30771259 0.56476321
0.35090382 0.38452867 0.93945954
0.59911266 0.30848578 0.69340949
0.60005817 0.38655670 0.81205281
0.35271444 0.53701007 0.95250199
0.60011371 0.54087176 0.82031769
0.35094850 0.46310580 0.56126409
0.34562273 0.22909565 0.94268982
0.60107750 0.46474810 0.69083692
0.59549869 0.22982805 0.81478256
0.59767047 0.66121882 0.74245932
0.33006163 0.59070641 0.52824754
0.11285433 0.58968280 0.20935765
0.33445933 0.17799315 0.54055303
0.08422223 0.17733924 0.21597293
0.36295863 0.58948073 0.04667172
0.11174396 0.60010776 0.77566825
0.33446908 0.17757007 0.04106134
0.08466793 0.17957635 0.71410472
0.86650208 0.59234443 0.53528496
0.61715470 0.59072451 0.20831928
0.83425349 0.17845583 0.54099323
0.58462813 0.17780267 0.21589384
0.86199226 0.59007938 0.04389849
0.59426653 0.59675815 0.74241571
0.83451664 0.17755457 0.04092396
0.58439357 0.17900513 0.71445519
0.01280165 0.59411670 0.14950714
0.93343546 0.17518258 0.60118782
0.18319313 0.17380496 0.15582779
0.26286909 0.59396081 0.10687495
0.08404458 0.62790721 0.70996147
0.93345394 0.17398464 0.10111671
0.18411273 0.17582929 0.65424548
0.95087587 0.62142810 0.53250939
0.51469077 0.59510599 0.15042285
0.43345005 0.17466848 0.60084957
0.68359478 0.17421105 0.15574583
0.76306859 0.59402527 0.10543379
0.43348809 0.17406790 0.10119274
0.68370481 0.17553066 0.65438916
0.44476853 0.74745251 0.64592958
0.45755553 0.68716787 0.63678808
0.79383633 0.67877348 0.72157288
0.30154945 0.68183514 0.39068698
0.54496021 0.68044196 0.87687409
0.14257794 0.66470881 0.57494713
0.43412148 0.78972525 0.66277690
0.55529402 0.69337258 0.48151074
position of ions in cartesian coordinates (Angst):
6.50706274 7.79386123 0.67825078
6.51179739 9.75841204 4.81521700
0.75901496 7.78765150 2.08617103
0.76133266 9.71189211 3.44315854
6.58225124 13.73692126 4.74846327
0.78946919 13.61393698 3.31190600
6.49308908 11.62349799 0.71966060
6.47926830 5.82076740 4.79174035
0.76029937 11.61326595 2.08210392
0.73044087 5.80164029 3.40084013
2.64248907 16.60827564 5.64642129
6.51124940 7.80367083 6.12233978
6.50880625 9.73593427 10.17530900
0.76134891 7.83098261 7.52599264
0.76897385 9.81977767 8.81006729
6.53054248 13.61070434 10.29661771
0.78718651 13.72573417 8.90352868
6.52254335 11.76005762 6.07712533
6.47918193 5.80147897 10.21444906
0.77238937 11.80297565 7.48724630
0.73300341 5.83011935 8.83224086
2.67574884 7.79439612 0.67977158
2.68157993 9.74237067 4.80734774
4.59205390 7.79859090 2.08587485
4.59971983 9.72538211 3.44403409
2.68677972 13.65751931 4.70850434
4.64457318 13.72092877 3.38939273
2.70657811 11.61759141 0.74068803
2.64536695 5.81221905 4.79055237
4.61005184 11.67691499 2.15539121
4.56262744 5.81152030 3.40243862
2.67250237 7.79319060 6.12048575
2.68901106 9.73865000 10.18116729
4.59106022 7.81277256 7.51465893
4.59830576 9.79001230 8.80042744
2.70288603 13.60042443 10.32251172
4.59873137 13.69822637 8.88999609
2.68935345 11.72871011 6.08256487
2.64854154 5.80212225 10.21617468
4.60611699 11.77030333 7.48677932
4.56336601 5.82067116 8.83001045
4.58000858 16.74616008 8.04622469
2.52929528 14.96034868 5.72475594
0.86481402 14.93442453 2.26886329
2.56299529 4.50789012 5.85811373
0.64540337 4.49132906 2.34055480
2.78138828 14.92930686 0.50579356
0.85630514 15.19844915 8.40611850
2.56307001 4.49717511 0.44499242
0.64881881 4.54798656 7.73893852
6.64009209 15.00183350 5.80102229
4.72931818 14.96080709 2.25761020
6.39296792 4.51960804 5.86288429
4.48006382 4.50306598 2.33969768
6.60553289 14.94446839 0.47573935
4.55392385 15.11361626 8.04575208
6.39498446 4.49678255 0.44350359
4.47826637 4.53351972 7.74273665
0.09810032 15.04671837 1.62024775
7.15300927 4.43670906 6.51522871
1.40382727 4.40181918 1.68874628
2.01439212 15.04277027 1.15823162
0.64404202 15.90250358 7.69403704
7.15315089 4.40636979 1.09582808
1.41087426 4.45308776 7.09022837
7.28665688 15.73841235 5.77094271
3.94412684 15.07177332 1.63017154
3.32157108 4.42368886 6.51156301
5.23845516 4.41210389 1.68785805
5.84747091 15.04440279 1.14261340
3.32186258 4.40847845 1.09665203
5.23929833 4.44552460 7.09178547
3.40830572 18.93013176 7.00010680
3.50629378 17.40335091 6.90103799
6.08324718 17.19075291 7.81987291
2.31080359 17.26829312 4.23397638
4.17608459 17.23300917 9.50291250
1.09258901 16.83454826 6.23085153
3.32671631 20.00073963 7.18268559
4.25527360 17.56049264 5.21825708
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2359
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2105756E+04 (-0.1160225E+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 = 23702.89297491
-Hartree energ DENC = -37878.76222015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36583237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00440978
eigenvalues EBANDS = -528.83207932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2105.75627048 eV
energy without entropy = 2105.75186069 energy(sigma->0) = 2105.75480055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2244041E+04 (-0.2156296E+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 = 23702.89297491
-Hartree energ DENC = -37878.76222015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36583237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01741787
eigenvalues EBANDS = -2772.88647118
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.28511330 eV
energy without entropy = -138.30253117 energy(sigma->0) = -138.29091925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3251467E+03 (-0.3201244E+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 = 23702.89297491
-Hartree energ DENC = -37878.76222015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36583237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01963896
eigenvalues EBANDS = -3097.99609609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.43179503 eV
energy without entropy = -463.41215608 energy(sigma->0) = -463.42524872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1288116E+02 (-0.1283027E+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 = 23702.89297491
-Hartree energ DENC = -37878.76222015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36583237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01970775
eigenvalues EBANDS = -3110.87718807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.31295581 eV
energy without entropy = -476.29324806 energy(sigma->0) = -476.30638656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4683223E+00 (-0.4680392E+00)
number of electron 325.9999985 magnetization
augmentation part 12.2423944 magnetization
Broyden mixing:
rms(total) = 0.43078E+01 rms(broyden)= 0.43045E+01
rms(prec ) = 0.44985E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -37878.76222015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36583237
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01971828
eigenvalues EBANDS = -3111.34549984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.78127811 eV
energy without entropy = -476.76155983 energy(sigma->0) = -476.77470535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2916622E+02 (-0.1475966E+02)
number of electron 325.9999966 magnetization
augmentation part 9.3494414 magnetization
Broyden mixing:
rms(total) = 0.27295E+01 rms(broyden)= 0.27267E+01
rms(prec ) = 0.27829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38284.21223789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.87215582
PAW double counting = 19952.85698124 -19284.06214696
entropy T*S EENTRO = 0.01507403
eigenvalues EBANDS = -2696.85973204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.61505668 eV
energy without entropy = -447.63013072 energy(sigma->0) = -447.62008136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2807795E+01 (-0.2445678E+01)
number of electron 325.9999979 magnetization
augmentation part 8.9476507 magnetization
Broyden mixing:
rms(total) = 0.12303E+01 rms(broyden)= 0.12298E+01
rms(prec ) = 0.12572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38323.62820085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.47956312
PAW double counting = 26914.01846858 -26244.95009934
entropy T*S EENTRO = -0.04869542
eigenvalues EBANDS = -2658.45314644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80726123 eV
energy without entropy = -444.75856581 energy(sigma->0) = -444.79102942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3875078E+00 (-0.4222374E+00)
number of electron 325.9999968 magnetization
augmentation part 9.0726244 magnetization
Broyden mixing:
rms(total) = 0.62765E+00 rms(broyden)= 0.62671E+00
rms(prec ) = 0.65474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
1.7545 1.0014 0.8260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38332.76356873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.68474577
PAW double counting = 31055.43333026 -30385.95527984
entropy T*S EENTRO = -0.02205040
eigenvalues EBANDS = -2651.57177954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41975338 eV
energy without entropy = -444.39770297 energy(sigma->0) = -444.41240324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1000189E+01 (-0.1070001E+01)
number of electron 325.9999992 magnetization
augmentation part 9.5393929 magnetization
Broyden mixing:
rms(total) = 0.86020E+00 rms(broyden)= 0.85395E+00
rms(prec ) = 0.97114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
2.2650 0.9447 0.9447 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38359.98381893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.05480825
PAW double counting = 33470.77180866 -32801.15907198
entropy T*S EENTRO = -0.01374492
eigenvalues EBANDS = -2627.86477253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41994234 eV
energy without entropy = -445.40619742 energy(sigma->0) = -445.41536070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) : 0.1085803E+01 (-0.1148326E+00)
number of electron 325.9999969 magnetization
augmentation part 9.1375391 magnetization
Broyden mixing:
rms(total) = 0.36948E+00 rms(broyden)= 0.35824E+00
rms(prec ) = 0.40691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.4157 1.0002 1.0002 0.8201 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38381.99643283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25866989
PAW double counting = 34929.64346190 -34260.28661534
entropy T*S EENTRO = -0.00171517
eigenvalues EBANDS = -2606.72635644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33413889 eV
energy without entropy = -444.33242372 energy(sigma->0) = -444.33356716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.5909880E-01 (-0.1004644E+00)
number of electron 325.9999976 magnetization
augmentation part 9.1867337 magnetization
Broyden mixing:
rms(total) = 0.81032E-01 rms(broyden)= 0.79533E-01
rms(prec ) = 0.87221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
2.3838 1.1112 0.9422 0.9422 0.6739 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38390.70275365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89834954
PAW double counting = 35270.53995851 -34601.21870159
entropy T*S EENTRO = -0.04849988
eigenvalues EBANDS = -2598.51824213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27504008 eV
energy without entropy = -444.22654021 energy(sigma->0) = -444.25887346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5281282E-02 (-0.7083632E-02)
number of electron 325.9999975 magnetization
augmentation part 9.1776785 magnetization
Broyden mixing:
rms(total) = 0.72903E-01 rms(broyden)= 0.72870E-01
rms(prec ) = 0.78167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
2.3332 1.7861 0.8614 0.8614 0.8008 0.8008 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38389.04761989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90377173
PAW double counting = 35161.24138142 -34491.83941862
entropy T*S EENTRO = -0.04118685
eigenvalues EBANDS = -2600.27209827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28032137 eV
energy without entropy = -444.23913451 energy(sigma->0) = -444.26659241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.4797889E-02 (-0.3273089E-02)
number of electron 325.9999976 magnetization
augmentation part 9.2020811 magnetization
Broyden mixing:
rms(total) = 0.53031E-01 rms(broyden)= 0.52513E-01
rms(prec ) = 0.60715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
2.5823 2.5823 0.9419 0.9419 0.7916 0.7435 0.7435 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38389.23050399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96660081
PAW double counting = 35045.11288987 -34375.65122051
entropy T*S EENTRO = -0.05019194
eigenvalues EBANDS = -2600.20754262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28511925 eV
energy without entropy = -444.23492732 energy(sigma->0) = -444.26838861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3822000E-02 (-0.1951655E-02)
number of electron 325.9999974 magnetization
augmentation part 9.1759987 magnetization
Broyden mixing:
rms(total) = 0.52703E-01 rms(broyden)= 0.52052E-01
rms(prec ) = 0.59856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
2.5172 2.5172 0.9411 0.9411 0.2762 0.8062 0.8062 0.7210 0.7210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38388.26378738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01318254
PAW double counting = 34912.91901042 -34243.40378862
entropy T*S EENTRO = -0.03713067
eigenvalues EBANDS = -2601.29127666
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28894125 eV
energy without entropy = -444.25181059 energy(sigma->0) = -444.27656437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1360206E-02 (-0.5280857E-03)
number of electron 325.9999976 magnetization
augmentation part 9.1954287 magnetization
Broyden mixing:
rms(total) = 0.10238E-01 rms(broyden)= 0.94938E-02
rms(prec ) = 0.13597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
2.7054 2.5287 1.0936 0.9571 0.9571 0.8961 0.8961 0.2762 0.6586 0.6586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38388.49092230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03021857
PAW double counting = 34923.92075461 -34254.40293923
entropy T*S EENTRO = -0.04515514
eigenvalues EBANDS = -2601.07438667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28758105 eV
energy without entropy = -444.24242591 energy(sigma->0) = -444.27252934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2920412E-02 (-0.1910173E-03)
number of electron 325.9999975 magnetization
augmentation part 9.1930727 magnetization
Broyden mixing:
rms(total) = 0.12164E-01 rms(broyden)= 0.12138E-01
rms(prec ) = 0.14891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
2.8142 2.3717 1.6193 0.9424 0.9424 0.9796 0.9796 0.2762 0.7614 0.7614
0.5932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38388.05079705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05286833
PAW double counting = 34900.32038802 -34230.79613040
entropy T*S EENTRO = -0.04329581
eigenvalues EBANDS = -2601.54838367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29050146 eV
energy without entropy = -444.24720565 energy(sigma->0) = -444.27606953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1868049E-02 (-0.5891917E-04)
number of electron 325.9999975 magnetization
augmentation part 9.1944765 magnetization
Broyden mixing:
rms(total) = 0.75065E-02 rms(broyden)= 0.74999E-02
rms(prec ) = 0.94691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
2.9828 2.1736 2.1736 1.0833 1.0833 0.9603 0.9603 0.2762 0.7899 0.7899
0.7884 0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38387.74301719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06791201
PAW double counting = 34897.73517534 -34228.21774699
entropy T*S EENTRO = -0.04390180
eigenvalues EBANDS = -2601.86563999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29236951 eV
energy without entropy = -444.24846771 energy(sigma->0) = -444.27773558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2055285E-02 (-0.4512986E-04)
number of electron 325.9999975 magnetization
augmentation part 9.1973910 magnetization
Broyden mixing:
rms(total) = 0.33487E-02 rms(broyden)= 0.32563E-02
rms(prec ) = 0.49176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
3.3366 2.3538 2.3538 1.1372 1.1372 0.9584 0.9584 0.2762 0.8444 0.8444
0.7644 0.7644 0.5989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38387.30235516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07220216
PAW double counting = 34894.70216337 -34225.18709693
entropy T*S EENTRO = -0.04475410
eigenvalues EBANDS = -2602.30943325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29442480 eV
energy without entropy = -444.24967070 energy(sigma->0) = -444.27950676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1640557E-02 (-0.2594611E-04)
number of electron 325.9999975 magnetization
augmentation part 9.1967525 magnetization
Broyden mixing:
rms(total) = 0.23218E-02 rms(broyden)= 0.23193E-02
rms(prec ) = 0.32076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
4.0427 2.6488 2.6488 1.3557 1.2209 1.2209 0.2762 0.9526 0.9526 0.8587
0.8587 0.7299 0.7299 0.6156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38386.87542224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07324402
PAW double counting = 34894.84223445 -34225.32770938
entropy T*S EENTRO = -0.04438371
eigenvalues EBANDS = -2602.73887760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29606535 eV
energy without entropy = -444.25168164 energy(sigma->0) = -444.28127078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1620570E-02 (-0.2798037E-04)
number of electron 325.9999975 magnetization
augmentation part 9.1969974 magnetization
Broyden mixing:
rms(total) = 0.19465E-02 rms(broyden)= 0.19442E-02
rms(prec ) = 0.23012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
5.2483 2.8170 2.4343 1.7557 0.2762 1.0850 1.0850 0.9624 0.9624 1.0181
0.8239 0.8239 0.8568 0.7385 0.6162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38386.32541710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07004155
PAW double counting = 34903.88499412 -34234.37214968
entropy T*S EENTRO = -0.04450007
eigenvalues EBANDS = -2603.28550385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29768592 eV
energy without entropy = -444.25318585 energy(sigma->0) = -444.28285256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3795548E-03 (-0.7311552E-05)
number of electron 325.9999975 magnetization
augmentation part 9.1969243 magnetization
Broyden mixing:
rms(total) = 0.14488E-02 rms(broyden)= 0.14469E-02
rms(prec ) = 0.16125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
5.7048 2.8981 2.4268 2.0485 1.0531 1.0531 0.2762 0.9545 0.9545 1.0683
0.8370 0.8370 0.8410 0.8410 0.6276 0.6276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38386.09504078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06716711
PAW double counting = 34903.58854463 -34234.07517174
entropy T*S EENTRO = -0.04440246
eigenvalues EBANDS = -2603.51401136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29806548 eV
energy without entropy = -444.25366302 energy(sigma->0) = -444.28326466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1371794E-03 (-0.1720493E-05)
number of electron 325.9999975 magnetization
augmentation part 9.1966658 magnetization
Broyden mixing:
rms(total) = 0.72270E-03 rms(broyden)= 0.71537E-03
rms(prec ) = 0.85209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
6.3607 2.7539 2.3457 2.3457 0.2762 1.2380 1.2380 1.1243 1.1243 0.9786
0.9786 0.8345 0.8345 0.8780 0.6135 0.7251 0.7251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38385.98965439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06622560
PAW double counting = 34904.47814435 -34234.96482288
entropy T*S EENTRO = -0.04429118
eigenvalues EBANDS = -2603.61865327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29820266 eV
energy without entropy = -444.25391148 energy(sigma->0) = -444.28343893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1235837E-03 (-0.2884556E-05)
number of electron 325.9999975 magnetization
augmentation part 9.1964452 magnetization
Broyden mixing:
rms(total) = 0.10728E-02 rms(broyden)= 0.10706E-02
rms(prec ) = 0.11916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
6.8560 2.8412 2.4106 2.4106 1.2940 1.2940 0.2762 1.0382 1.0382 0.9156
0.9156 0.9301 0.9301 0.8301 0.8301 0.6147 0.7424 0.7424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38385.88829327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06608149
PAW double counting = 34904.01747895 -34234.50418950
entropy T*S EENTRO = -0.04426458
eigenvalues EBANDS = -2603.71998844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29832624 eV
energy without entropy = -444.25406166 energy(sigma->0) = -444.28357138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4248229E-04 (-0.4661261E-06)
number of electron 325.9999975 magnetization
augmentation part 9.1967786 magnetization
Broyden mixing:
rms(total) = 0.74408E-03 rms(broyden)= 0.73687E-03
rms(prec ) = 0.81290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
7.0871 2.9757 2.3830 2.3830 1.0515 1.0515 1.3443 0.2762 1.0735 1.0735
0.9440 0.9440 1.0716 0.9707 0.8192 0.8192 0.6146 0.7131 0.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38385.83477798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06522816
PAW double counting = 34903.73966366 -34234.22606643
entropy T*S EENTRO = -0.04441796
eigenvalues EBANDS = -2603.77284728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29836872 eV
energy without entropy = -444.25395076 energy(sigma->0) = -444.28356273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2406958E-04 (-0.5257381E-06)
number of electron 325.9999975 magnetization
augmentation part 9.1965577 magnetization
Broyden mixing:
rms(total) = 0.38929E-03 rms(broyden)= 0.38462E-03
rms(prec ) = 0.45950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
7.3303 2.7682 2.4778 2.4778 2.1472 1.0795 1.0795 0.2762 1.0656 1.0656
0.9315 0.9315 1.0150 0.9663 0.9663 0.8198 0.8198 0.6149 0.7145 0.7145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38385.79736171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06477470
PAW double counting = 34904.12477566 -34234.61115404
entropy T*S EENTRO = -0.04432185
eigenvalues EBANDS = -2603.80995467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29839279 eV
energy without entropy = -444.25407095 energy(sigma->0) = -444.28361884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3243328E-04 (-0.4339015E-06)
number of electron 325.9999975 magnetization
augmentation part 9.1968512 magnetization
Broyden mixing:
rms(total) = 0.62092E-03 rms(broyden)= 0.61527E-03
rms(prec ) = 0.70884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
7.6407 3.5680 2.5919 2.2440 2.2440 1.0758 1.0758 0.2762 1.1375 1.1375
1.0529 1.0529 0.9579 0.9579 0.8497 0.8497 0.8750 0.7435 0.7435 0.6215
0.6359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38385.74706195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06449924
PAW double counting = 34903.60264346 -34234.08888217
entropy T*S EENTRO = -0.04444851
eigenvalues EBANDS = -2603.86002439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29842523 eV
energy without entropy = -444.25397671 energy(sigma->0) = -444.28360905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1938764E-04 (-0.1861897E-06)
number of electron 325.9999975 magnetization
augmentation part 9.1967345 magnetization
Broyden mixing:
rms(total) = 0.23264E-03 rms(broyden)= 0.23087E-03
rms(prec ) = 0.26091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
7.6720 3.4362 2.6071 2.2758 2.2758 1.1254 1.1254 1.2445 1.2445 0.2762
0.9947 0.9947 0.9868 0.9868 0.8660 0.8660 0.8274 0.8274 0.7596 0.7484
0.6168 0.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38385.70563996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06419765
PAW double counting = 34904.00543238 -34234.49177597
entropy T*S EENTRO = -0.04438843
eigenvalues EBANDS = -2603.90111939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29844461 eV
energy without entropy = -444.25405618 energy(sigma->0) = -444.28364847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5216352E-05 (-0.4289642E-07)
number of electron 325.9999975 magnetization
augmentation part 9.1967345 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23702.89297491
-Hartree energ DENC = -38385.69271871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06440637
PAW double counting = 34903.92979936 -34234.41628768
entropy T*S EENTRO = -0.04436316
eigenvalues EBANDS = -2603.91413512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29844983 eV
energy without entropy = -444.25408667 energy(sigma->0) = -444.28366211
--------------------------------------------------------------------------------------------------------
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 -89.7254 2 -89.7569 3 -89.7217 4 -89.7385 5 -89.9043
6 -89.8667 7 -89.6046 8 -90.0680 9 -89.6128 10 -90.0608
11 -90.7869 12 -89.6952 13 -89.7521 14 -89.7203 15 -89.8258
16 -89.9162 17 -89.9267 18 -89.7335 19 -90.0542 20 -89.7537
21 -90.0674 22 -89.7230 23 -89.7706 24 -89.7253 25 -89.7226
26 -90.0283 27 -89.9707 28 -89.6002 29 -90.0717 30 -89.6455
31 -90.0653 32 -89.6993 33 -89.7539 34 -89.7078 35 -89.7985
36 -89.9142 37 -90.1470 38 -89.7701 39 -90.0540 40 -89.7957
41 -90.0674 42 -90.6791 43 -76.8195 44 -76.7061 45 -76.8558
46 -76.8548 47 -76.6503 48 -76.5781 49 -76.8558 50 -76.8595
51 -76.4653 52 -76.7778 53 -76.8495 54 -76.8560 55 -76.6656
56 -76.7673 57 -76.8574 58 -76.8521 59 -39.8982 60 -40.1643
61 -40.1921 62 -39.8020 63 -39.9464 64 -40.1892 65 -40.1650
66 -40.2972 67 -39.9111 68 -40.1742 69 -40.1899 70 -39.8105
71 -40.1907 72 -40.1592 73 -36.8600 74 -69.5065 75 -80.9295
76 -80.2148 77 -80.8130 78 -80.6766 79 -77.5118 80 -80.2691
E-fermi : -0.7046 XC(G=0): -5.5253 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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203 3.2901 -0.00000
204 3.3207 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.8157 2.00000
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5 -23.5932 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29783.70648-35411.35918 29330.47999 171.35500 -49.83466 35.24341
Hartree 34203.29776-29066.84904 33249.15052 84.75565 -14.62658 41.51389
E(xc) -1328.36716 -1329.84153 -1327.58204 0.34377 -0.09801 -0.20576
Local -68253.47327 60211.77282-66797.39042 -252.35932 56.64497 -87.04927
n-local 892.02275 910.60186 911.19826 -0.04029 -1.51294 2.70314
augment -22.28299 -20.50045 -25.15478 -0.39254 0.60295 1.40875
Kinetic 4580.04598 4541.32049 4498.89677 -4.90856 9.21680 6.10957
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4937915 -20.2983811 -15.8450431 -1.2462813 0.3925374 -0.2762829
in kB -0.3761492 -15.4624378 -12.0700756 -0.9493637 0.2990182 -0.2104605
external PRESSURE = -9.3028876 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.845E+00 0.466E+01 -.132E-04 0.153E-03 0.122E-04
0.162E+01 -.793E+02 0.127E+01 -.172E+01 0.782E+02 -.141E+01 -.277E+00 0.373E+01 0.721E+00 -.548E-05 -.455E-04 -.575E-05
0.364E+02 -.547E+03 -.976E+02 -.443E+02 0.561E+03 0.101E+03 0.742E+01 -.135E+02 -.236E+01 0.826E-04 -.399E-03 0.980E-05
-.220E+03 -.799E+03 -.720E+02 0.266E+03 0.814E+03 0.652E+02 -.452E+02 -.150E+02 0.662E+01 -.316E-03 -.507E-03 -.498E-03
0.109E+03 -.806E+03 0.375E+03 -.118E+03 0.829E+03 -.417E+03 0.817E+01 -.229E+02 0.406E+02 0.236E-03 -.396E-03 0.943E-03
0.529E+02 -.799E+03 -.334E+03 -.654E+02 0.815E+03 0.378E+03 0.124E+02 -.160E+02 -.445E+02 -.198E-03 -.612E-03 -.102E-02
0.209E+03 -.753E+03 -.206E+02 -.240E+03 0.765E+03 0.304E+02 0.306E+02 -.119E+02 -.933E+01 0.232E-03 -.183E-03 0.327E-03
0.274E+02 -.828E+03 -.514E+02 -.303E+02 0.863E+03 0.573E+02 0.312E+01 -.382E+02 -.632E+01 -.598E-04 -.882E-03 -.154E-03
-.252E+03 -.804E+03 0.269E+03 0.270E+03 0.818E+03 -.282E+03 -.164E+02 -.149E+02 0.118E+02 -.154E-03 -.328E-03 0.721E-03
-----------------------------------------------------------------------------------------------
-.102E+03 0.593E+02 0.393E+02 -.284E-12 0.193E-11 -.568E-13 0.103E+03 -.593E+02 -.392E+02 0.248E-03 0.149E-02 0.133E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50706 7.79386 0.67825 0.002089 0.001174 0.024418
6.51180 9.75841 4.81522 -0.001796 0.000175 0.011082
0.75901 7.78765 2.08617 0.003715 -0.000508 -0.019342
0.76133 9.71189 3.44316 -0.008163 0.008053 -0.011017
6.58225 13.73692 4.74846 0.041854 -0.102273 -0.166667
0.78947 13.61394 3.31191 -0.025610 0.013517 0.061036
6.49309 11.62350 0.71966 -0.009456 0.040384 0.006628
6.47927 5.82077 4.79174 -0.000213 -0.002152 -0.016830
0.76030 11.61327 2.08210 0.009081 0.002126 -0.010697
0.73044 5.80164 3.40084 -0.001736 -0.003595 0.015700
2.64249 16.60828 5.64642 -0.851372 1.320326 -0.039819
6.51125 7.80367 6.12234 0.005233 -0.005996 0.018921
6.50881 9.73593 10.17531 -0.005519 0.009999 0.009641
0.76135 7.83098 7.52599 0.003594 0.001727 -0.020113
0.76897 9.81978 8.81007 -0.000118 -0.007572 -0.008620
6.53054 13.61070 10.29662 -0.048075 -0.063868 -0.070859
0.78719 13.72573 8.90353 -0.127066 -1.888357 0.876617
6.52254 11.76006 6.07713 -0.003730 -0.023694 0.008668
6.47918 5.80148 10.21445 0.005076 -0.003489 -0.011065
0.77239 11.80298 7.48725 -0.019610 -0.034278 -0.025196
0.73300 5.83012 8.83224 0.001752 -0.002578 0.009121
2.67575 7.79440 0.67977 0.003698 0.001708 0.025635
2.68158 9.74237 4.80735 0.000332 0.011380 -0.017045
4.59205 7.79859 2.08587 0.000649 0.009489 -0.023899
4.59972 9.72538 3.44403 0.007419 0.014800 0.003401
2.68678 13.65752 4.70850 0.001471 -0.065727 -0.230461
4.64457 13.72093 3.38939 0.078728 -0.221481 -0.046896
2.70658 11.61759 0.74069 0.013536 0.042595 0.010513
2.64537 5.81222 4.79055 0.003887 -0.001647 -0.025116
4.61005 11.67691 2.15539 -0.011731 -0.047252 -0.006751
4.56263 5.81152 3.40244 0.005023 -0.004571 0.021796
2.67250 7.79319 6.12049 0.001240 0.010569 0.029929
2.68901 9.73865 10.18117 -0.000183 0.005978 0.010339
4.59106 7.81277 7.51466 0.006805 0.001469 -0.023023
4.59831 9.79001 8.80043 -0.005838 0.007404 0.016363
2.70289 13.60042 10.32251 -0.032157 -0.047421 -0.081434
4.59873 13.69823 8.89000 0.020746 -0.032346 0.173233
2.68935 11.72871 6.08256 0.017349 -0.008593 0.058641
2.64854 5.80212 10.21617 0.002865 -0.006748 -0.012945
4.60612 11.77030 7.48678 0.002661 0.017259 -0.012808
4.56337 5.82067 8.83001 0.001838 -0.003071 0.012629
4.58001 16.74616 8.04622 0.376404 -0.322754 0.398659
2.52930 14.96035 5.72476 1.011183 0.438871 -0.455973
0.86481 14.93442 2.26886 0.017217 -0.015987 0.051507
2.56300 4.50789 5.85811 0.001196 0.003780 0.000626
0.64540 4.49133 2.34055 -0.001759 -0.001866 -0.002155
2.78139 14.92931 0.50579 0.049098 -0.001389 -0.023100
0.85631 15.19845 8.40612 -0.113666 3.471347 -1.906947
2.56307 4.49718 0.44499 -0.002124 -0.004421 0.002081
0.64882 4.54799 7.73894 -0.002969 -0.001780 -0.005463
6.64009 15.00183 5.80102 -0.111495 0.083894 0.133963
4.72932 14.96081 2.25761 -0.073442 0.107476 0.207448
6.39297 4.51961 5.86288 -0.000138 -0.001276 -0.000787
4.48006 4.50307 2.33970 -0.000619 0.000471 -0.001445
6.60553 14.94447 0.47574 0.042245 -0.005621 -0.044132
4.55392 15.11362 8.04575 -0.069952 -0.195399 -0.018153
6.39498 4.49678 0.44350 -0.001798 -0.002253 0.002030
4.47827 4.53352 7.74274 -0.001206 -0.003363 -0.003650
0.09810 15.04672 1.62025 -0.009980 -0.020625 0.002097
7.15301 4.43671 6.51523 0.002899 0.002652 -0.000171
1.40383 4.40182 1.68875 0.003522 0.001669 -0.000710
2.01439 15.04277 1.15823 -0.017553 -0.015064 -0.010199
0.64404 15.90250 7.69404 0.417639 -1.359882 1.081757
7.15315 4.40637 1.09583 0.002944 0.000141 -0.001595
1.41087 4.45309 7.09023 0.002143 0.000528 0.000608
7.28666 15.73841 5.77094 0.005095 0.010001 -0.195483
3.94413 15.07177 1.63017 -0.034175 -0.030900 -0.024770
3.32157 4.42369 6.51156 0.005755 0.001839 -0.000906
5.23846 4.41210 1.68786 0.002197 0.002086 -0.000374
5.84747 15.04440 1.14261 -0.004986 -0.002726 -0.017365
3.32186 4.40848 1.09665 0.000850 0.002837 0.000196
5.23930 4.44552 7.09179 0.003716 -0.001366 -0.000825
3.40831 18.93013 7.00011 -0.379874 2.598252 0.578646
3.50629 17.40335 6.90104 -0.476345 0.090131 1.097341
6.08325 17.19075 7.81987 0.276481 0.192132 -0.156210
2.31080 17.26829 4.23398 -0.961032 -0.647996 -0.941582
4.17608 17.23301 9.50291 -0.153766 0.115885 0.140185
1.09259 16.83455 6.23085 -0.526779 0.057375 0.437872
3.32672 20.00074 7.18269 0.246616 -2.613058 -0.469453
4.25527 17.56049 5.21826 1.388191 -0.876556 -0.377274
-----------------------------------------------------------------------------------
total drift: 0.054761 -0.010449 0.093118
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2984498292 eV
energy without entropy= -444.2540866665 energy(sigma->0) = -444.28366211
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.924 0.168 1.795
6 0.708 0.929 0.151 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.610 0.915 0.470 1.995
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.715 0.915 0.151 1.780
17 0.706 0.942 0.219 1.868
18 0.726 0.920 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.061 1.714
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.922 0.163 1.790
27 0.709 0.917 0.151 1.776
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.770
30 0.727 0.928 0.058 1.713
31 0.706 0.916 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.714 0.916 0.151 1.781
37 0.706 0.903 0.164 1.773
38 0.725 0.924 0.057 1.706
39 0.706 0.918 0.149 1.773
40 0.724 0.918 0.055 1.698
41 0.706 0.916 0.149 1.770
42 0.632 0.971 0.502 2.104
43 1.244 2.950 0.006 4.201
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.231 2.986 0.007 4.224
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.241 2.951 0.009 4.202
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.973 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.128 0.005 0.000 0.133
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 0.135 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 0.111 0.005 0.000 0.116
74 1.026 2.048 0.009 3.083
75 1.474 3.756 0.006 5.235
76 1.476 3.757 0.006 5.238
77 1.475 3.749 0.006 5.230
78 1.470 3.759 0.004 5.233
79 1.473 3.702 0.004 5.180
80 1.496 3.637 0.004 5.137
--------------------------------------------------
tot 61.79 110.39 5.06 177.25
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 787.384
User time (sec): 785.544
System time (sec): 1.840
Elapsed time (sec): 787.542
Maximum memory used (kb): 1580180.
Average memory used (kb): N/A
Minor page faults: 176682
Major page faults: 0
Voluntary context switches: 9355