iterations/neb0_image03_iter27_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 14:13:07
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.849 0.458 0.066- 13 2.34 16 2.36 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 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.658 0.528- 76 1.61 43 1.62 78 1.62 74 1.67
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 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.65 16 2.36 36 2.37 20 2.41
18 0.850 0.464 0.562- 2 2.37 20 2.38 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 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.39
27 0.606 0.539 0.309- 52 1.68 26 2.36 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 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 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 2.36 14 2.37 34 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 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
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 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.743- 77 1.60 75 1.62 56 1.63 74 1.67
43 0.358 0.594 0.519- 11 1.62 26 1.63
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 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.96 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.742- 42 1.63 37 1.64
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 0.036 0.624 0.730- 48 0.96
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.523- 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 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.450 0.727 0.644- 74 1.11
74 0.454 0.683 0.641- 73 1.11 42 1.67 11 1.67
75 0.802 0.675 0.721- 42 1.62
76 0.363 0.679 0.391- 11 1.61
77 0.557 0.681 0.879- 42 1.60
78 0.126 0.668 0.553- 11 1.62
79 0.442 0.786 0.652-
80 0.572 0.764 0.522-
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)
0.848352850 0.307126040 0.062988920
0.848712700 0.385138350 0.444545890
0.098293950 0.307013850 0.192929530
0.098481160 0.383134220 0.317919690
0.855913980 0.541398690 0.436450280
0.103639260 0.537377490 0.307540120
0.848524520 0.458285290 0.065680160
0.844892360 0.229310970 0.442114360
0.099353440 0.458296980 0.192761160
0.094769340 0.228577120 0.313992150
0.331779800 0.657519820 0.528413040
0.848739480 0.307674400 0.564546520
0.849100080 0.383645480 0.938952250
0.098627660 0.308103760 0.693815890
0.099442540 0.386173670 0.812574660
0.848560470 0.537070010 0.949323380
0.098850840 0.541705400 0.823096630
0.850084680 0.464018340 0.561804550
0.844951340 0.228517220 0.942634900
0.099101220 0.464848650 0.692664550
0.094976940 0.229416580 0.814900180
0.348329490 0.307102830 0.063042920
0.349055630 0.384847140 0.444023210
0.598376070 0.307146730 0.192863930
0.599238200 0.383202990 0.317908370
0.354339200 0.540784500 0.435139790
0.605794910 0.538519500 0.309025700
0.350747190 0.458264920 0.066685870
0.344867950 0.229068430 0.441974280
0.600524630 0.458939900 0.194888360
0.594920190 0.228698610 0.313964160
0.348376250 0.307424430 0.564469780
0.349555700 0.383724780 0.939433170
0.598534210 0.307869790 0.693430100
0.599276020 0.385844230 0.812288320
0.348947100 0.536725820 0.950655310
0.597304440 0.540347050 0.822480300
0.349759210 0.463624880 0.562602570
0.344877110 0.228501400 0.942751660
0.600161720 0.464338170 0.692423450
0.594854780 0.229259390 0.814912920
0.599115210 0.659605060 0.742680490
0.358397690 0.594298820 0.519416090
0.111911530 0.589564280 0.211363180
0.333862880 0.177820700 0.541188020
0.083596570 0.176915280 0.215916270
0.362285570 0.588781880 0.046570270
0.126125040 0.598961980 0.753717540
0.333705140 0.176959150 0.041142040
0.083902080 0.178608250 0.714487830
0.852787080 0.594384300 0.525790690
0.614325680 0.589803500 0.210783060
0.833740480 0.178117130 0.541501600
0.583896060 0.177054020 0.215839260
0.862099650 0.589416010 0.044559880
0.593865050 0.595103370 0.742475450
0.833853220 0.176996020 0.041084160
0.583756170 0.178376360 0.714683020
0.012074420 0.593563510 0.151138340
0.933063070 0.174752530 0.601625940
0.182707640 0.173339990 0.155845890
0.262080220 0.593596570 0.106241490
0.036420660 0.623776270 0.730429160
0.932880640 0.173445960 0.101253410
0.183389250 0.175027140 0.654591520
0.944468010 0.621434030 0.522613580
0.513447670 0.593898820 0.151265750
0.433064150 0.174428110 0.601369170
0.682919740 0.173472310 0.155690030
0.762479960 0.593834070 0.104851020
0.432811880 0.173418420 0.101227250
0.683192170 0.174932290 0.654671810
0.450104740 0.726807010 0.643600610
0.454135590 0.683018970 0.641349070
0.801908970 0.674700010 0.721337910
0.363120040 0.678874030 0.390639600
0.557042050 0.680553890 0.878756570
0.126466960 0.668323340 0.553482870
0.442186020 0.785929680 0.652359170
0.571865040 0.763953430 0.522099370
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)
0.84835285 0.30712604 0.06298892
0.84871270 0.38513835 0.44454589
0.09829395 0.30701385 0.19292953
0.09848116 0.38313422 0.31791969
0.85591398 0.54139869 0.43645028
0.10363926 0.53737749 0.30754012
0.84852452 0.45828529 0.06568016
0.84489236 0.22931097 0.44211436
0.09935344 0.45829698 0.19276116
0.09476934 0.22857712 0.31399215
0.33177980 0.65751982 0.52841304
0.84873948 0.30767440 0.56454652
0.84910008 0.38364548 0.93895225
0.09862766 0.30810376 0.69381589
0.09944254 0.38617367 0.81257466
0.84856047 0.53707001 0.94932338
0.09885084 0.54170540 0.82309663
0.85008468 0.46401834 0.56180455
0.84495134 0.22851722 0.94263490
0.09910122 0.46484865 0.69266455
0.09497694 0.22941658 0.81490018
0.34832949 0.30710283 0.06304292
0.34905563 0.38484714 0.44402321
0.59837607 0.30714673 0.19286393
0.59923820 0.38320299 0.31790837
0.35433920 0.54078450 0.43513979
0.60579491 0.53851950 0.30902570
0.35074719 0.45826492 0.06668587
0.34486795 0.22906843 0.44197428
0.60052463 0.45893990 0.19488836
0.59492019 0.22869861 0.31396416
0.34837625 0.30742443 0.56446978
0.34955570 0.38372478 0.93943317
0.59853421 0.30786979 0.69343010
0.59927602 0.38584423 0.81228832
0.34894710 0.53672582 0.95065531
0.59730444 0.54034705 0.82248030
0.34975921 0.46362488 0.56260257
0.34487711 0.22850140 0.94275166
0.60016172 0.46433817 0.69242345
0.59485478 0.22925939 0.81491292
0.59911521 0.65960506 0.74268049
0.35839769 0.59429882 0.51941609
0.11191153 0.58956428 0.21136318
0.33386288 0.17782070 0.54118802
0.08359657 0.17691528 0.21591627
0.36228557 0.58878188 0.04657027
0.12612504 0.59896198 0.75371754
0.33370514 0.17695915 0.04114204
0.08390208 0.17860825 0.71448783
0.85278708 0.59438430 0.52579069
0.61432568 0.58980350 0.21078306
0.83374048 0.17811713 0.54150160
0.58389606 0.17705402 0.21583926
0.86209965 0.58941601 0.04455988
0.59386505 0.59510337 0.74247545
0.83385322 0.17699602 0.04108416
0.58375617 0.17837636 0.71468302
0.01207442 0.59356351 0.15113834
0.93306307 0.17475253 0.60162594
0.18270764 0.17333999 0.15584589
0.26208022 0.59359657 0.10624149
0.03642066 0.62377627 0.73042916
0.93288064 0.17344596 0.10125341
0.18338925 0.17502714 0.65459152
0.94446801 0.62143403 0.52261358
0.51344767 0.59389882 0.15126575
0.43306415 0.17442811 0.60136917
0.68291974 0.17347231 0.15569003
0.76247996 0.59383407 0.10485102
0.43281188 0.17341842 0.10122725
0.68319217 0.17493229 0.65467181
0.45010474 0.72680701 0.64360061
0.45413559 0.68301897 0.64134907
0.80190897 0.67470001 0.72133791
0.36312004 0.67887403 0.39063960
0.55704205 0.68055389 0.87875657
0.12646696 0.66832334 0.55348287
0.44218602 0.78592968 0.65235917
0.57186504 0.76395343 0.52209937
position of ions in cartesian coordinates (Angst):
6.50101272 7.77833551 0.68262730
6.50377029 9.75409088 4.81765939
0.75323637 7.77549417 2.09082748
0.75467098 9.70333388 3.44537834
6.55895442 13.71157150 4.72992516
0.79419801 13.60972979 3.33289224
6.50232825 11.60662491 0.71179297
6.47449464 5.80757549 4.79130827
0.76135535 11.60692097 2.08900281
0.72622693 5.78898986 3.40281457
2.54246179 16.65247847 5.72654950
6.50397551 7.79222339 6.11813742
6.50673882 9.71628216 10.17566966
0.75579362 7.80309745 7.51906319
0.76203813 9.78031160 8.80608286
6.50260374 13.60194249 10.28806429
0.75750387 13.71933930 8.92011218
6.51428391 11.75182128 6.08842198
6.47494661 5.78747282 10.21557950
0.75942256 11.77284988 7.50658582
0.72781779 5.81025019 8.83128512
2.66928371 7.77774769 0.68321252
2.67484820 9.74671564 4.81199497
4.58541566 7.77885951 2.09011655
4.59202225 9.70507557 3.44525566
2.71533672 13.69601640 4.71572304
4.64226697 13.63865256 3.34899186
2.68781079 11.60610902 0.72269211
2.64275759 5.80143287 4.78979019
4.60188029 11.62320370 2.11205583
4.55893291 5.79206674 3.40251123
2.66964204 7.78589260 6.11730577
2.67868028 9.71829052 10.18088152
4.58662750 7.79717188 7.51488229
4.59231207 9.77196814 8.80297972
2.67401652 13.59322546 10.30249876
4.57720365 13.68493746 8.91343286
2.68023980 11.74185644 6.09707033
2.64282778 5.78707216 10.21684485
4.59909928 11.75992136 7.50397296
4.55843166 5.80626916 8.83142319
4.59107977 16.70528967 8.04862157
2.74643734 15.05133078 5.62904722
0.85758925 14.93142287 2.29059774
2.55842464 4.50352261 5.86499528
0.64060888 4.48059176 2.33994076
2.77623055 14.91160765 0.50469412
0.96650879 15.16943090 8.16823295
2.55721586 4.48170282 0.44586698
0.64295003 4.52346826 7.74309038
6.53499267 15.05349566 5.69813041
4.70763912 14.93748140 2.28431082
6.38903667 4.51103006 5.86839363
4.47445390 4.48410552 2.33910618
6.60635583 14.92766775 0.48290701
4.55084726 15.07170697 8.04639950
6.38990061 4.48263660 0.44523972
4.47338191 4.51759537 7.74520571
0.09252749 15.03270817 1.63792549
7.15015561 4.42581753 6.51997673
1.40010692 4.39004325 1.68894243
2.00834693 15.03354545 1.15136665
0.27909516 15.79788257 7.91585072
7.14875763 4.39272707 1.09730953
1.40533016 4.43277235 7.09397850
7.23755281 15.73856253 5.66369925
3.93460084 15.04120030 1.63930626
3.31861389 4.41760120 6.51719405
5.23328226 4.39339442 1.68725333
5.84296018 15.03956042 1.13629777
3.31668072 4.39202959 1.09702603
5.23536992 4.43037016 7.09484862
3.44919763 18.40725970 6.97486715
3.48008644 17.29827504 6.95046662
6.14510863 17.08758739 7.81732648
2.78262518 17.19329946 4.23346291
4.26866893 17.23584393 9.52331343
0.96912896 16.92609057 5.99823777
3.38851569 19.90461226 7.06978594
4.38225899 19.34803736 5.65812662
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 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) : 0.2098651E+04 (-0.1159991E+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 = 22465.26169494
-Hartree energ DENC = -36647.62083301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76663435
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01003929
eigenvalues EBANDS = -528.85406825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.65082022 eV
energy without entropy = 2098.64078092 energy(sigma->0) = 2098.64747378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236011E+04 (-0.2146005E+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 = 22465.26169494
-Hartree energ DENC = -36647.62083301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76663435
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01312984
eigenvalues EBANDS = -2764.86847305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.36049404 eV
energy without entropy = -137.37362388 energy(sigma->0) = -137.36487065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3266302E+03 (-0.3213907E+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 = 22465.26169494
-Hartree energ DENC = -36647.62083301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76663435
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03228426
eigenvalues EBANDS = -3091.45329663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.99073172 eV
energy without entropy = -463.95844746 energy(sigma->0) = -463.97997030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1319605E+02 (-0.1314487E+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 = 22465.26169494
-Hartree energ DENC = -36647.62083301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76663435
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03052976
eigenvalues EBANDS = -3104.65110467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.18678525 eV
energy without entropy = -477.15625550 energy(sigma->0) = -477.17660867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4640264E+00 (-0.4637896E+00)
number of electron 325.9999922 magnetization
augmentation part 12.3236367 magnetization
Broyden mixing:
rms(total) = 0.43272E+01 rms(broyden)= 0.43241E+01
rms(prec ) = 0.45276E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -36647.62083301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.76663435
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03061683
eigenvalues EBANDS = -3105.11504399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.65081165 eV
energy without entropy = -477.62019482 energy(sigma->0) = -477.64060604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2575542E+02 (-0.1467210E+02)
number of electron 326.0000022 magnetization
augmentation part 7.9022932 magnetization
Broyden mixing:
rms(total) = 0.41760E+01 rms(broyden)= 0.41739E+01
rms(prec ) = 0.45806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5290
0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37037.54667365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.83459675
PAW double counting = 19968.40422664 -19299.88908466
entropy T*S EENTRO = 0.01930027
eigenvalues EBANDS = -2709.86132210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.89538761 eV
energy without entropy = -451.91468788 energy(sigma->0) = -451.90182103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2321668E+01 (-0.1338639E+02)
number of electron 325.9999920 magnetization
augmentation part 9.6072960 magnetization
Broyden mixing:
rms(total) = 0.21950E+01 rms(broyden)= 0.21920E+01
rms(prec ) = 0.23311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7582
1.1595 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37072.37904918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40769907
PAW double counting = 23500.37720106 -22829.96389964
entropy T*S EENTRO = -0.02204239
eigenvalues EBANDS = -2677.78053382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.21705576 eV
energy without entropy = -454.19501337 energy(sigma->0) = -454.20970830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6481543E+01 (-0.9827135E+00)
number of electron 325.9999927 magnetization
augmentation part 9.6468710 magnetization
Broyden mixing:
rms(total) = 0.13598E+01 rms(broyden)= 0.13597E+01
rms(prec ) = 0.14938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
0.3980 0.9543 1.9852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37121.75476389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23216615
PAW double counting = 29058.47766903 -28389.00730487
entropy T*S EENTRO = -0.01266738
eigenvalues EBANDS = -2625.81418137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.73551319 eV
energy without entropy = -447.72284580 energy(sigma->0) = -447.73129072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1145297E+01 (-0.1583645E+01)
number of electron 325.9999982 magnetization
augmentation part 8.8304843 magnetization
Broyden mixing:
rms(total) = 0.11986E+01 rms(broyden)= 0.11884E+01
rms(prec ) = 0.12560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
1.9681 0.9676 0.3883 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37147.60781774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48506595
PAW double counting = 34822.22445712 -34153.91165334
entropy T*S EENTRO = 0.02130694
eigenvalues EBANDS = -2603.94514437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.59021630 eV
energy without entropy = -446.61152324 energy(sigma->0) = -446.59731861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7824546E+00 (-0.4446931E+00)
number of electron 325.9999981 magnetization
augmentation part 8.8239133 magnetization
Broyden mixing:
rms(total) = 0.10834E+01 rms(broyden)= 0.10826E+01
rms(prec ) = 0.11371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8299
1.9195 0.9681 0.3956 0.4331 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37149.49773457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51232280
PAW double counting = 34924.59953663 -34256.04069209
entropy T*S EENTRO = 0.02142216
eigenvalues EBANDS = -2601.54618577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80776169 eV
energy without entropy = -445.82918385 energy(sigma->0) = -445.81490241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5343978E+00 (-0.3636490E-01)
number of electron 325.9999982 magnetization
augmentation part 8.8459045 magnetization
Broyden mixing:
rms(total) = 0.97932E+00 rms(broyden)= 0.97898E+00
rms(prec ) = 0.10382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
1.6516 1.0637 1.0637 0.9301 0.4015 0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37148.39254470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.36605560
PAW double counting = 34639.42213494 -33970.61509080
entropy T*S EENTRO = 0.00463516
eigenvalues EBANDS = -2602.20212327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27336392 eV
energy without entropy = -445.27799908 energy(sigma->0) = -445.27490897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.6660138E+00 (-0.8285399E+00)
number of electron 325.9999929 magnetization
augmentation part 9.6456781 magnetization
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10274E+01
rms(prec ) = 0.11505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
2.2194 1.0283 1.0283 0.7820 0.7820 0.3873 0.3414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37150.29214205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.50073633
PAW double counting = 33530.38984293 -32860.85986583
entropy T*S EENTRO = 0.00448037
eigenvalues EBANDS = -2599.49397101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60735012 eV
energy without entropy = -444.61183049 energy(sigma->0) = -444.60884357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2360635E+00 (-0.5729726E+00)
number of electron 325.9999979 magnetization
augmentation part 8.9334038 magnetization
Broyden mixing:
rms(total) = 0.60706E+00 rms(broyden)= 0.59317E+00
rms(prec ) = 0.64789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
2.3118 1.1431 1.1431 0.7067 0.5794 0.5794 0.3875 0.3346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37151.76689829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09667743
PAW double counting = 34756.46676455 -34087.11966914
entropy T*S EENTRO = 0.01297741
eigenvalues EBANDS = -2599.20470778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37128666 eV
energy without entropy = -444.38426407 energy(sigma->0) = -444.37561247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3752646E+00 (-0.1262832E+00)
number of electron 325.9999965 magnetization
augmentation part 9.1356120 magnetization
Broyden mixing:
rms(total) = 0.11963E+00 rms(broyden)= 0.11748E+00
rms(prec ) = 0.12216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9223
2.3410 1.1830 1.1830 1.0260 0.5884 0.5884 0.6716 0.3799 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37155.15317633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98542035
PAW double counting = 34588.17329143 -33918.68813293
entropy T*S EENTRO = -0.03502433
eigenvalues EBANDS = -2595.42196937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99602203 eV
energy without entropy = -443.96099770 energy(sigma->0) = -443.98434726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3158961E-01 (-0.7583594E-02)
number of electron 325.9999961 magnetization
augmentation part 9.2162129 magnetization
Broyden mixing:
rms(total) = 0.15487E+00 rms(broyden)= 0.15380E+00
rms(prec ) = 0.16359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9806
2.3310 1.5603 1.5603 0.8211 0.8211 0.7967 0.5961 0.5961 0.3828 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37156.67346704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00304239
PAW double counting = 34685.06304388 -34015.54254113
entropy T*S EENTRO = -0.05607778
eigenvalues EBANDS = -2593.96518111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02761164 eV
energy without entropy = -443.97153387 energy(sigma->0) = -444.00891905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1348734E-01 (-0.2349491E-02)
number of electron 325.9999960 magnetization
augmentation part 9.2198384 magnetization
Broyden mixing:
rms(total) = 0.14200E+00 rms(broyden)= 0.14186E+00
rms(prec ) = 0.15574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
2.2123 1.8503 1.8503 0.9600 0.9600 0.9953 0.5699 0.5699 0.5920 0.3812
0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37160.03242114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12546657
PAW double counting = 34810.69198563 -34141.17044095
entropy T*S EENTRO = -0.05860238
eigenvalues EBANDS = -2590.74065587
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04109899 eV
energy without entropy = -443.98249661 energy(sigma->0) = -444.02156486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2031817E-02 (-0.5038045E-03)
number of electron 325.9999960 magnetization
augmentation part 9.2196280 magnetization
Broyden mixing:
rms(total) = 0.12980E+00 rms(broyden)= 0.12979E+00
rms(prec ) = 0.14385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
2.4664 1.6869 1.6869 1.2604 1.2604 0.9367 0.9367 0.5835 0.5835 0.6192
0.3816 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37161.69664034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20080304
PAW double counting = 34843.22474648 -34173.68340403
entropy T*S EENTRO = -0.05812532
eigenvalues EBANDS = -2589.17001614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03906717 eV
energy without entropy = -443.98094185 energy(sigma->0) = -444.01969206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3433753E-02 (-0.6983127E-03)
number of electron 325.9999966 magnetization
augmentation part 9.1348122 magnetization
Broyden mixing:
rms(total) = 0.66795E-01 rms(broyden)= 0.64004E-01
rms(prec ) = 0.70903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
2.4910 2.0496 2.0496 1.1752 1.1752 0.9978 0.9978 0.5876 0.5876 0.6056
0.6056 0.3817 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37162.31531827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29231073
PAW double counting = 34881.07152104 -34211.54297520
entropy T*S EENTRO = -0.03059971
eigenvalues EBANDS = -2588.65414115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03563342 eV
energy without entropy = -444.00503370 energy(sigma->0) = -444.02543351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5695588E-02 (-0.2943214E-03)
number of electron 325.9999964 magnetization
augmentation part 9.1605955 magnetization
Broyden mixing:
rms(total) = 0.97211E-02 rms(broyden)= 0.93040E-02
rms(prec ) = 0.10758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
2.6788 2.5826 1.4529 1.4529 1.0441 1.0441 0.9748 0.9748 0.5876 0.5876
0.6181 0.6181 0.3399 0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37163.38643482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31488075
PAW double counting = 34888.78704878 -34219.25492571
entropy T*S EENTRO = -0.04089388
eigenvalues EBANDS = -2587.60457327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04132900 eV
energy without entropy = -444.00043512 energy(sigma->0) = -444.02769771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2444765E-02 (-0.5902610E-04)
number of electron 325.9999963 magnetization
augmentation part 9.1716395 magnetization
Broyden mixing:
rms(total) = 0.24154E-01 rms(broyden)= 0.23963E-01
rms(prec ) = 0.27093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1039
2.7754 2.3021 1.5803 1.5803 1.1817 1.1817 0.9470 0.9470 0.9539 0.5876
0.5876 0.3399 0.3817 0.6059 0.6059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37164.00140595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31981960
PAW double counting = 34889.86308402 -34220.33007867
entropy T*S EENTRO = -0.04470256
eigenvalues EBANDS = -2586.99405936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04377377 eV
energy without entropy = -443.99907121 energy(sigma->0) = -444.02887292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6236200E-03 (-0.4908907E-04)
number of electron 325.9999964 magnetization
augmentation part 9.1618460 magnetization
Broyden mixing:
rms(total) = 0.45729E-02 rms(broyden)= 0.41290E-02
rms(prec ) = 0.52370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
2.7520 2.0709 1.5420 1.3143 1.3143 1.0674 1.0674 1.0142 1.0142 0.5876
0.5876 0.3399 0.3817 0.6685 0.6365 0.6365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37164.17527720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32769618
PAW double counting = 34894.71972772 -34225.19347678
entropy T*S EENTRO = -0.04086527
eigenvalues EBANDS = -2586.82577119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04439739 eV
energy without entropy = -444.00353212 energy(sigma->0) = -444.03077563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1368193E-02 (-0.1551159E-04)
number of electron 325.9999963 magnetization
augmentation part 9.1700056 magnetization
Broyden mixing:
rms(total) = 0.18684E-01 rms(broyden)= 0.18618E-01
rms(prec ) = 0.20923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
3.3901 2.5740 2.5740 1.2822 1.2822 1.1710 1.1710 1.0940 0.9074 0.9074
0.5876 0.5876 0.3399 0.3817 0.8157 0.6292 0.6292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37164.49929177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33145987
PAW double counting = 34893.37658588 -34223.85189807
entropy T*S EENTRO = -0.04375503
eigenvalues EBANDS = -2586.50243560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04576558 eV
energy without entropy = -444.00201055 energy(sigma->0) = -444.03118057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1590587E-02 (-0.5084651E-04)
number of electron 325.9999964 magnetization
augmentation part 9.1557554 magnetization
Broyden mixing:
rms(total) = 0.12688E-01 rms(broyden)= 0.12359E-01
rms(prec ) = 0.13630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
4.0677 2.6836 2.2452 1.4908 1.4908 1.1033 1.1033 1.0723 0.9471 0.5874
0.5874 0.8145 0.8145 0.3399 0.3817 0.7562 0.6325 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37165.08872636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35075919
PAW double counting = 34902.59463952 -34233.07611654
entropy T*S EENTRO = -0.03883099
eigenvalues EBANDS = -2585.93265014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04735617 eV
energy without entropy = -444.00852518 energy(sigma->0) = -444.03441251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.5325855E-03 (-0.1302435E-04)
number of electron 325.9999964 magnetization
augmentation part 9.1630388 magnetization
Broyden mixing:
rms(total) = 0.46412E-02 rms(broyden)= 0.45154E-02
rms(prec ) = 0.50326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2219
4.4655 2.7743 2.4168 1.4647 1.4647 0.9859 0.9859 0.9610 0.9610 1.0301
1.0301 0.5875 0.5875 0.3399 0.3817 0.8305 0.7069 0.6213 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37165.21177935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34473906
PAW double counting = 34897.88806431 -34228.36848031
entropy T*S EENTRO = -0.04137187
eigenvalues EBANDS = -2585.80262975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04788875 eV
energy without entropy = -444.00651688 energy(sigma->0) = -444.03409813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2381626E-03 (-0.4921912E-05)
number of electron 325.9999964 magnetization
augmentation part 9.1628175 magnetization
Broyden mixing:
rms(total) = 0.31222E-02 rms(broyden)= 0.31217E-02
rms(prec ) = 0.34441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
5.5209 2.7371 2.3706 1.7062 1.7062 1.1338 1.1338 1.1814 1.1814 0.9932
0.8932 0.8932 0.5875 0.5875 0.3399 0.3817 0.7794 0.7794 0.6272 0.6272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37165.24191685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34280737
PAW double counting = 34896.23522910 -34226.71592447
entropy T*S EENTRO = -0.04114658
eigenvalues EBANDS = -2585.77074463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04812692 eV
energy without entropy = -444.00698034 energy(sigma->0) = -444.03441139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2080273E-03 (-0.6286379E-05)
number of electron 325.9999964 magnetization
augmentation part 9.1595367 magnetization
Broyden mixing:
rms(total) = 0.52043E-02 rms(broyden)= 0.51471E-02
rms(prec ) = 0.56709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
5.6603 2.9238 2.3969 1.6069 1.6069 1.3064 1.3064 1.1060 1.1060 0.8454
0.8454 0.5875 0.5875 0.3399 0.3817 0.9185 0.8260 0.6467 0.6467 0.6680
0.6680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37165.27894828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34249184
PAW double counting = 34897.17253842 -34227.65272526
entropy T*S EENTRO = -0.03994484
eigenvalues EBANDS = -2585.73531598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04833494 eV
energy without entropy = -444.00839011 energy(sigma->0) = -444.03502000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3293595E-04 (-0.9158976E-06)
number of electron 325.9999964 magnetization
augmentation part 9.1611074 magnetization
Broyden mixing:
rms(total) = 0.17327E-02 rms(broyden)= 0.17203E-02
rms(prec ) = 0.18684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
6.3646 2.8898 2.3449 2.3449 1.3348 1.3348 1.0750 1.0750 1.0500 1.0500
1.0449 1.0449 0.8974 0.8974 0.5875 0.5875 0.3399 0.3817 0.7621 0.7621
0.6317 0.6317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37165.27740227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34049520
PAW double counting = 34895.66008928 -34226.13933548
entropy T*S EENTRO = -0.04052165
eigenvalues EBANDS = -2585.73526211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04836788 eV
energy without entropy = -444.00784623 energy(sigma->0) = -444.03486067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.5497775E-04 (-0.1601889E-05)
number of electron 325.9999964 magnetization
augmentation part 9.1608233 magnetization
Broyden mixing:
rms(total) = 0.20807E-02 rms(broyden)= 0.20800E-02
rms(prec ) = 0.23090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
6.7617 2.9040 2.5383 2.5383 1.3662 1.3662 1.0690 1.0690 1.3439 0.9572
0.9572 1.0152 0.8728 0.8728 0.5875 0.5875 0.3399 0.3817 0.8297 0.6955
0.6955 0.6301 0.6301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37165.28081485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33976977
PAW double counting = 34895.52479929 -34226.00292273
entropy T*S EENTRO = -0.04039633
eigenvalues EBANDS = -2585.73242716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04842286 eV
energy without entropy = -444.00802653 energy(sigma->0) = -444.03495742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2010044E-04 (-0.3964278E-06)
number of electron 325.9999964 magnetization
augmentation part 9.1614431 magnetization
Broyden mixing:
rms(total) = 0.65457E-03 rms(broyden)= 0.63752E-03
rms(prec ) = 0.69914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
7.0539 2.7052 2.7052 2.5571 1.4194 1.4194 1.4774 1.0281 1.0281 1.0146
1.0146 1.1475 0.9022 0.9022 0.5875 0.5875 0.3399 0.3817 0.8425 0.8425
0.7202 0.7202 0.6340 0.6340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37165.29319059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33943073
PAW double counting = 34895.44618272 -34225.92403207
entropy T*S EENTRO = -0.04064255
eigenvalues EBANDS = -2585.71976034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04844296 eV
energy without entropy = -444.00780041 energy(sigma->0) = -444.03489544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2103837E-04 (-0.1752523E-06)
number of electron 325.9999964 magnetization
augmentation part 9.1616767 magnetization
Broyden mixing:
rms(total) = 0.18710E-03 rms(broyden)= 0.16646E-03
rms(prec ) = 0.19110E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
7.1792 2.7576 2.7576 2.6055 1.4694 1.4694 1.0880 1.0880 1.1982 1.1982
1.0301 1.0301 1.1080 0.9440 0.9440 0.5875 0.5875 0.3399 0.3817 0.8971
0.8971 0.7180 0.7180 0.6335 0.6335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37165.30094390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33932521
PAW double counting = 34895.30762133 -34225.78539187
entropy T*S EENTRO = -0.04072936
eigenvalues EBANDS = -2585.71191457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04846400 eV
energy without entropy = -444.00773464 energy(sigma->0) = -444.03488754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1315086E-04 (-0.1250663E-06)
number of electron 325.9999964 magnetization
augmentation part 9.1618631 magnetization
Broyden mixing:
rms(total) = 0.50415E-03 rms(broyden)= 0.50038E-03
rms(prec ) = 0.55468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
7.3853 3.0461 3.0461 2.3903 1.7957 1.7957 1.3219 1.3219 1.0444 1.0444
1.3354 1.0430 1.0430 0.5875 0.5875 0.9209 0.9209 0.3399 0.3817 0.8838
0.8419 0.8419 0.7235 0.7235 0.6327 0.6327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37165.30457744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33910330
PAW double counting = 34895.00961557 -34225.48746815
entropy T*S EENTRO = -0.04079778
eigenvalues EBANDS = -2585.70792180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04847715 eV
energy without entropy = -444.00767937 energy(sigma->0) = -444.03487789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1451321E-04 (-0.7673276E-07)
number of electron 325.9999964 magnetization
augmentation part 9.1617714 magnetization
Broyden mixing:
rms(total) = 0.30726E-03 rms(broyden)= 0.30701E-03
rms(prec ) = 0.33590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
7.5054 3.4785 2.5451 2.4991 2.4991 1.4797 1.4797 1.0692 1.0692 1.2088
1.2088 1.0343 1.0343 0.5875 0.5875 0.9253 0.9253 0.9941 0.9941 0.3399
0.3817 0.8549 0.8549 0.7070 0.7070 0.6334 0.6334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37165.30845896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33897829
PAW double counting = 34894.83656635 -34225.31446951
entropy T*S EENTRO = -0.04076194
eigenvalues EBANDS = -2585.70391504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04849166 eV
energy without entropy = -444.00772972 energy(sigma->0) = -444.03490435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4850895E-05 (-0.4854215E-07)
number of electron 325.9999964 magnetization
augmentation part 9.1617714 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.26169494
-Hartree energ DENC = -37165.31155718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33894256
PAW double counting = 34894.76238195 -34225.24024801
entropy T*S EENTRO = -0.04074942
eigenvalues EBANDS = -2585.70083558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04849651 eV
energy without entropy = -444.00774710 energy(sigma->0) = -444.03491337
--------------------------------------------------------------------------------------------------------
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 -89.7665 2 -89.8007 3 -89.7672 4 -89.7724 5 -89.9056
6 -89.9241 7 -89.6477 8 -90.1144 9 -89.6500 10 -90.1068
11 -90.3165 12 -89.7439 13 -89.7761 14 -89.7528 15 -89.8268
16 -89.9021 17 -89.9108 18 -89.7482 19 -90.1021 20 -89.7594
21 -90.1132 22 -89.7653 23 -89.8174 24 -89.7669 25 -89.7671
26 -90.0245 27 -89.9056 28 -89.6159 29 -90.1180 30 -89.6410
31 -90.1073 32 -89.7496 33 -89.7756 34 -89.7502 35 -89.8213
36 -89.8502 37 -89.9900 38 -89.7775 39 -90.1024 40 -89.7801
41 -90.1133 42 -90.2119 43 -76.6219 44 -76.7015 45 -76.8946
46 -76.8956 47 -76.6091 48 -76.4542 49 -76.8952 50 -76.8975
51 -76.4072 52 -76.6570 53 -76.8887 54 -76.8936 55 -76.6729
56 -76.5009 57 -76.8944 58 -76.8915 59 -39.8931 60 -40.1962
61 -40.2275 62 -39.8060 63 -40.4619 64 -40.2234 65 -40.2031
66 -40.2190 67 -39.8066 68 -40.2046 69 -40.2239 70 -39.8417
71 -40.2269 72 -40.1958 73 -37.3459 74 -67.8086 75 -80.5822
76 -80.3117 77 -80.3272 78 -81.0039 79 -79.0215 80 -78.6342
E-fermi : -0.8074 XC(G=0): -5.5516 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2295 2.00000
2 -24.8860 2.00000
3 -24.3940 2.00000
4 -24.3306 2.00000
5 -22.5650 2.00000
6 -21.6339 2.00000
7 -21.5900 2.00000
8 -21.4729 2.00000
9 -21.1006 2.00000
10 -21.1005 2.00000
11 -21.0982 2.00000
12 -21.0971 2.00000
13 -20.8997 2.00000
14 -20.8614 2.00000
15 -20.8097 2.00000
16 -20.7425 2.00000
17 -20.6656 2.00000
18 -20.6604 2.00000
19 -20.6001 2.00000
20 -20.5910 2.00000
21 -20.5740 2.00000
22 -20.3121 2.00000
23 -15.8195 2.00000
24 -12.2818 2.00000
25 -11.6007 2.00000
26 -11.2866 2.00000
27 -11.2052 2.00000
28 -10.8729 2.00000
29 -10.8586 2.00000
30 -10.6507 2.00000
31 -10.5553 2.00000
32 -10.3630 2.00000
33 -10.3401 2.00000
34 -10.2373 2.00000
35 -10.2297 2.00000
36 -10.1425 2.00000
37 -10.1260 2.00000
38 -10.0066 2.00000
39 -9.9609 2.00000
40 -9.9537 2.00000
41 -9.6437 2.00000
42 -9.6012 2.00000
43 -9.5569 2.00000
44 -9.5354 2.00000
45 -9.4176 2.00000
46 -9.3023 2.00000
47 -9.2129 2.00000
48 -9.0821 2.00000
49 -9.0019 2.00000
50 -8.7903 2.00000
51 -8.7645 2.00000
52 -8.6173 2.00000
53 -8.5889 2.00000
54 -8.3835 2.00000
55 -8.2446 2.00000
56 -8.0610 2.00000
57 -7.9835 2.00000
58 -7.8656 2.00000
59 -7.7282 2.00000
60 -7.7099 2.00000
61 -7.6035 2.00000
62 -7.5589 2.00000
63 -7.5008 2.00000
64 -7.4377 2.00000
65 -7.0585 2.00000
66 -6.9890 2.00000
67 -6.9299 2.00000
68 -6.9045 2.00000
69 -6.8649 2.00000
70 -6.8147 2.00000
71 -6.7928 2.00000
72 -6.7439 2.00000
73 -6.6924 2.00000
74 -6.6317 2.00000
75 -6.5713 2.00000
76 -6.5314 2.00000
77 -6.4324 2.00000
78 -6.2814 2.00000
79 -6.2151 2.00000
80 -6.1553 2.00000
81 -5.9174 2.00000
82 -5.7689 2.00000
83 -5.7324 2.00000
84 -5.6459 2.00000
85 -5.6398 2.00000
86 -5.6248 2.00000
87 -5.5574 2.00000
88 -5.5333 2.00000
89 -5.4845 2.00000
90 -5.3967 2.00000
91 -5.2910 2.00000
92 -5.2337 2.00000
93 -5.1037 2.00000
94 -5.0274 2.00000
95 -4.9740 2.00000
96 -4.9373 2.00000
97 -4.9214 2.00000
98 -4.9184 2.00000
99 -4.8710 2.00000
100 -4.8128 2.00000
101 -4.7716 2.00000
102 -4.6762 2.00000
103 -4.6481 2.00000
104 -4.6138 2.00000
105 -4.5969 2.00000
106 -4.5661 2.00000
107 -4.5566 2.00000
108 -4.5446 2.00000
109 -4.4830 2.00000
110 -4.4466 2.00000
111 -4.4046 2.00000
112 -4.3861 2.00000
113 -4.3507 2.00000
114 -4.3223 2.00000
115 -4.3034 2.00000
116 -4.2906 2.00000
117 -4.1596 2.00000
118 -4.1234 2.00000
119 -4.0376 2.00000
120 -4.0302 2.00000
121 -3.9986 2.00000
122 -3.9717 2.00000
123 -3.9177 2.00000
124 -3.6853 2.00000
125 -3.6463 2.00000
126 -3.6398 2.00000
127 -3.6224 2.00000
128 -3.5190 2.00000
129 -3.4606 2.00000
130 -3.4082 2.00000
131 -3.3983 2.00000
132 -3.3721 2.00000
133 -3.3658 2.00000
134 -3.1370 2.00000
135 -3.1192 2.00000
136 -3.0747 2.00000
137 -2.7938 2.00000
138 -2.5658 2.00000
139 -2.5514 2.00000
140 -2.4666 2.00000
141 -2.3772 2.00000
142 -2.3280 2.00000
143 -2.2565 2.00000
144 -2.2448 2.00000
145 -2.2345 2.00000
146 -2.2111 2.00000
147 -2.1687 2.00000
148 -2.1556 2.00000
149 -2.1355 2.00000
150 -2.0856 2.00000
151 -2.0288 2.00000
152 -1.9847 2.00000
153 -1.8827 2.00000
154 -1.8672 2.00000
155 -1.7932 2.00000
156 -1.7323 2.00000
157 -1.6772 2.00000
158 -1.5700 2.00000
159 -1.4081 2.00018
160 -1.3708 2.00050
161 -1.1014 2.05792
162 -0.8953 1.67028
163 -0.7642 0.64361
164 -0.5754 -0.06951
165 0.3853 -0.00000
166 0.7076 -0.00000
167 0.7132 -0.00000
168 0.7770 -0.00000
169 0.7838 -0.00000
170 0.7880 -0.00000
171 0.9656 -0.00000
172 0.9899 -0.00000
173 1.0301 -0.00000
174 1.0761 -0.00000
175 1.1352 -0.00000
176 1.2789 -0.00000
177 1.2953 -0.00000
178 1.4452 -0.00000
179 1.6344 -0.00000
180 1.6715 -0.00000
181 1.7792 -0.00000
182 1.7852 -0.00000
183 2.1437 -0.00000
184 2.1507 -0.00000
185 2.2166 -0.00000
186 2.2999 -0.00000
187 2.3174 -0.00000
188 2.3535 -0.00000
189 2.4724 -0.00000
190 2.5166 -0.00000
191 2.5373 -0.00000
192 2.5574 -0.00000
193 2.5952 -0.00000
194 2.6253 -0.00000
195 2.6512 -0.00000
196 2.8837 -0.00000
197 2.8885 -0.00000
198 2.9486 -0.00000
199 3.0685 -0.00000
200 3.2208 -0.00000
201 3.2463 -0.00000
202 3.2497 -0.00000
203 3.2746 -0.00000
204 3.2846 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2285 2.00000
2 -24.8858 2.00000
3 -24.3933 2.00000
4 -24.3302 2.00000
5 -22.5646 2.00000
6 -21.4771 2.00000
7 -21.4740 2.00000
8 -21.4432 2.00000
9 -21.4407 2.00000
10 -21.3172 2.00000
11 -21.2785 2.00000
12 -20.7994 2.00000
13 -20.7819 2.00000
14 -20.7786 2.00000
15 -20.7560 2.00000
16 -20.7430 2.00000
17 -20.7389 2.00000
18 -20.6648 2.00000
19 -20.5900 2.00000
20 -20.5746 2.00000
21 -20.4931 2.00000
22 -20.4511 2.00000
23 -15.8188 2.00000
24 -11.7537 2.00000
25 -11.7478 2.00000
26 -11.1324 2.00000
27 -11.1111 2.00000
28 -10.9081 2.00000
29 -10.8637 2.00000
30 -10.7473 2.00000
31 -10.7385 2.00000
32 -10.6760 2.00000
33 -10.5517 2.00000
34 -10.4885 2.00000
35 -10.4414 2.00000
36 -10.2822 2.00000
37 -10.2190 2.00000
38 -10.2067 2.00000
39 -10.1749 2.00000
40 -9.6899 2.00000
41 -9.6375 2.00000
42 -9.6037 2.00000
43 -9.5093 2.00000
44 -9.4830 2.00000
45 -9.3841 2.00000
46 -9.3175 2.00000
47 -9.3138 2.00000
48 -9.2938 2.00000
49 -9.2318 2.00000
50 -8.6142 2.00000
51 -8.5883 2.00000
52 -8.5657 2.00000
53 -8.3763 2.00000
54 -8.3681 2.00000
55 -8.2909 2.00000
56 -8.1949 2.00000
57 -7.9717 2.00000
58 -7.8520 2.00000
59 -7.6900 2.00000
60 -7.4664 2.00000
61 -7.4591 2.00000
62 -7.3883 2.00000
63 -7.3651 2.00000
64 -7.2696 2.00000
65 -7.2177 2.00000
66 -6.9983 2.00000
67 -6.8543 2.00000
68 -6.8031 2.00000
69 -6.7626 2.00000
70 -6.6580 2.00000
71 -6.5965 2.00000
72 -6.5478 2.00000
73 -6.4564 2.00000
74 -6.4180 2.00000
75 -6.2857 2.00000
76 -6.0090 2.00000
77 -5.9459 2.00000
78 -5.9087 2.00000
79 -5.8583 2.00000
80 -5.8083 2.00000
81 -5.7488 2.00000
82 -5.7323 2.00000
83 -5.6390 2.00000
84 -5.6130 2.00000
85 -5.5394 2.00000
86 -5.4819 2.00000
87 -5.4122 2.00000
88 -5.3785 2.00000
89 -5.3522 2.00000
90 -5.3035 2.00000
91 -5.2942 2.00000
92 -5.2549 2.00000
93 -5.2050 2.00000
94 -5.1432 2.00000
95 -5.1092 2.00000
96 -5.0505 2.00000
97 -4.9528 2.00000
98 -4.9214 2.00000
99 -4.9044 2.00000
100 -4.8703 2.00000
101 -4.8621 2.00000
102 -4.8149 2.00000
103 -4.8045 2.00000
104 -4.7913 2.00000
105 -4.6594 2.00000
106 -4.6430 2.00000
107 -4.5966 2.00000
108 -4.5804 2.00000
109 -4.5383 2.00000
110 -4.4775 2.00000
111 -4.4585 2.00000
112 -4.4293 2.00000
113 -4.3844 2.00000
114 -4.3697 2.00000
115 -4.2586 2.00000
116 -4.2328 2.00000
117 -4.2098 2.00000
118 -4.1733 2.00000
119 -4.1205 2.00000
120 -4.0939 2.00000
121 -3.9906 2.00000
122 -3.9746 2.00000
123 -3.8916 2.00000
124 -3.8532 2.00000
125 -3.8215 2.00000
126 -3.7611 2.00000
127 -3.7484 2.00000
128 -3.7237 2.00000
129 -3.6027 2.00000
130 -3.5606 2.00000
131 -3.3751 2.00000
132 -3.3503 2.00000
133 -3.2752 2.00000
134 -3.2561 2.00000
135 -3.1833 2.00000
136 -3.1798 2.00000
137 -3.1358 2.00000
138 -3.0135 2.00000
139 -3.0063 2.00000
140 -2.9988 2.00000
141 -2.9410 2.00000
142 -2.8278 2.00000
143 -2.8175 2.00000
144 -2.7559 2.00000
145 -2.6073 2.00000
146 -2.5329 2.00000
147 -2.3209 2.00000
148 -2.2559 2.00000
149 -2.2521 2.00000
150 -2.1391 2.00000
151 -2.1340 2.00000
152 -2.0790 2.00000
153 -2.0762 2.00000
154 -1.9649 2.00000
155 -1.9626 2.00000
156 -1.8399 2.00000
157 -1.8364 2.00000
158 -1.7905 2.00000
159 -1.7679 2.00000
160 -1.7577 2.00000
161 -1.6368 2.00000
162 -1.6141 2.00000
163 -1.3909 2.00029
164 -0.7630 0.63481
165 0.4545 -0.00000
166 0.4642 -0.00000
167 0.9259 -0.00000
168 0.9317 -0.00000
169 1.6147 -0.00000
170 1.6389 -0.00000
171 1.6956 -0.00000
172 1.7007 -0.00000
173 1.7133 -0.00000
174 1.7350 -0.00000
175 1.8698 -0.00000
176 1.8740 -0.00000
177 2.0621 -0.00000
178 2.0719 -0.00000
179 2.2740 -0.00000
180 2.2918 -0.00000
181 2.3290 -0.00000
182 2.3404 -0.00000
183 2.4424 -0.00000
184 2.4485 -0.00000
185 2.4625 -0.00000
186 2.4697 -0.00000
187 2.4841 -0.00000
188 2.4936 -0.00000
189 2.6777 -0.00000
190 2.6839 -0.00000
191 2.7094 -0.00000
192 2.7249 -0.00000
193 2.8904 -0.00000
194 2.9123 -0.00000
195 3.4116 -0.00000
196 3.4163 -0.00000
197 3.4951 -0.00000
198 3.5029 -0.00000
199 3.5701 -0.00000
200 3.5874 -0.00000
201 3.5970 -0.00000
202 3.6090 -0.00000
203 3.7008 -0.00000
204 3.7193 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2289 2.00000
2 -24.8855 2.00000
3 -24.3936 2.00000
4 -24.3303 2.00000
5 -22.5647 2.00000
6 -21.6180 2.00000
7 -21.6067 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 32834.70270-27552.50102 31883.06428 94.04627 -96.32473 -61.68824
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Total -4.4158806 -16.8277817 -20.3096087 -0.2076845 -1.4341235 -0.8066321
in kB -3.3638288 -12.8186838 -15.4709906 -0.1582051 -1.0924539 -0.6144578
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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0.484E+01 -.351E+03 -.267E+02 -.929E+01 0.351E+03 0.245E+02 0.440E+01 -.135E+00 0.216E+01 0.270E-03 -.144E-02 0.501E-03
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0.428E+02 -.315E+03 0.504E+02 -.711E+02 0.316E+03 -.298E+02 0.283E+02 -.996E+00 -.206E+02 0.970E-04 -.211E-02 -.929E-04
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0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.618E+01 -.295E-04 0.108E-02 0.835E-04
0.261E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.645E+01 -.164E-04 0.768E-03 -.287E-03
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-.546E+01 -.201E+03 -.121E+02 0.375E+01 0.196E+03 -.592E+01 0.177E+01 0.396E+01 0.181E+02 0.935E-04 -.218E-02 0.604E-03
0.261E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.638E+01 -.274E-04 0.544E-03 -.109E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.595E+01 0.129E-04 0.857E-03 0.318E-03
0.401E+02 -.859E+02 0.309E+02 -.452E+02 0.869E+02 -.353E+02 0.509E+01 -.929E+00 0.448E+01 -.331E-04 -.323E-03 -.365E-04
-.411E+02 0.109E+03 -.307E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.827E+00 -.466E+01 -.162E-04 0.173E-03 0.212E-04
-.417E+02 0.110E+03 0.310E+02 0.470E+02 -.111E+03 -.357E+02 -.530E+01 0.871E+00 0.469E+01 -.111E-04 0.113E-03 -.348E-04
0.416E+02 -.853E+02 -.288E+02 -.466E+02 0.864E+02 0.332E+02 0.508E+01 -.107E+01 -.441E+01 -.245E-04 -.323E-03 -.181E-04
0.485E+02 -.119E+03 -.289E+01 -.549E+02 0.125E+03 0.556E+00 0.591E+01 -.579E+01 0.231E+01 -.116E-04 -.338E-03 0.363E-04
-.415E+02 0.109E+03 -.309E+02 0.468E+02 -.110E+03 0.356E+02 -.529E+01 0.865E+00 -.469E+01 0.642E-05 0.100E-03 -.280E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.864E+00 0.464E+01 0.254E-06 0.160E-03 0.473E-04
-.347E+02 -.115E+03 0.228E+02 0.403E+02 0.121E+03 -.229E+02 -.558E+01 -.575E+01 0.102E+00 0.324E-04 -.343E-03 0.968E-05
0.372E+02 -.825E+02 0.293E+02 -.424E+02 0.835E+02 -.337E+02 0.511E+01 -.947E+00 0.439E+01 -.146E-04 -.322E-03 -.290E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.834E+00 -.467E+01 -.225E-05 0.169E-03 0.301E-04
-.416E+02 0.110E+03 0.311E+02 0.468E+02 -.110E+03 -.358E+02 -.529E+01 0.871E+00 0.469E+01 -.104E-05 0.111E-03 -.450E-04
0.347E+02 -.850E+02 -.334E+02 -.398E+02 0.861E+02 0.379E+02 0.506E+01 -.999E+00 -.445E+01 -.512E-04 -.321E-03 -.337E-05
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.110E+03 0.356E+02 -.530E+01 0.864E+00 -.469E+01 0.130E-04 0.977E-04 -.255E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.840E+00 0.465E+01 0.669E-05 0.158E-03 0.406E-04
0.145E+02 -.126E+03 -.184E+02 -.147E+02 0.130E+03 0.186E+02 0.102E+00 -.496E+01 -.500E-01 -.166E-03 -.904E-03 0.277E-03
0.241E+02 -.473E+03 -.344E+02 -.260E+02 0.473E+03 0.360E+02 0.172E+01 0.298E+00 -.157E+01 -.300E-03 -.265E-02 0.570E-03
-.207E+03 -.754E+03 -.631E+02 0.248E+03 0.767E+03 0.561E+02 -.414E+02 -.134E+02 0.696E+01 0.636E-03 -.239E-02 0.541E-03
-.191E+02 -.756E+03 0.342E+03 0.269E+02 0.774E+03 -.385E+03 -.789E+01 -.174E+02 0.435E+02 -.516E-03 -.281E-02 -.712E-03
0.451E+02 -.785E+03 -.333E+03 -.554E+02 0.801E+03 0.376E+03 0.104E+02 -.168E+02 -.431E+02 0.100E-03 -.215E-02 0.629E-03
0.195E+03 -.744E+03 0.450E+02 -.234E+03 0.756E+03 -.366E+02 0.392E+02 -.123E+02 -.859E+01 -.529E-03 -.247E-02 0.207E-03
0.116E+03 -.837E+03 -.168E+03 -.120E+03 0.850E+03 0.173E+03 0.406E+01 -.128E+02 -.563E+01 -.200E-02 0.978E-03 0.343E-02
-.176E+03 -.747E+03 0.255E+03 0.181E+03 0.748E+03 -.263E+03 -.572E+01 0.221E+00 0.779E+01 0.225E-02 -.170E-02 -.287E-02
-----------------------------------------------------------------------------------------------
-.705E+02 0.975E+01 0.132E+02 0.000E+00 -.125E-11 0.171E-12 0.705E+02 -.971E+01 -.132E+02 -.836E-03 -.305E-01 0.233E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50101 7.77834 0.68263 -0.001359 -0.003423 -0.003210
6.50377 9.75409 4.81766 0.006113 -0.004923 0.016477
0.75324 7.77549 2.09083 -0.000380 -0.002464 0.002804
0.75467 9.70333 3.44538 0.003735 0.002045 -0.012427
6.55895 13.71157 4.72993 -0.008252 0.029269 0.036210
0.79420 13.60973 3.33289 0.040891 0.071983 0.000753
6.50233 11.60662 0.71179 0.037852 0.052658 -0.051487
6.47449 5.80758 4.79131 0.001981 -0.006381 0.011581
0.76136 11.60692 2.08900 0.021314 0.014813 0.033586
0.72623 5.78899 3.40281 0.001487 -0.005388 -0.013195
2.54246 16.65248 5.72655 0.404911 0.600949 -0.121140
6.50398 7.79222 6.11814 -0.001307 0.001587 -0.005068
6.50674 9.71628 10.17567 -0.004854 -0.016989 0.016030
0.75579 7.80310 7.51906 0.002511 0.003231 -0.002354
0.76204 9.78031 8.80608 0.003876 0.028252 -0.017938
6.50260 13.60194 10.28806 0.048656 0.073369 -0.010456
0.75750 13.71934 8.92011 0.057962 -0.056807 0.024240
6.51428 11.75182 6.08842 0.005606 0.004709 0.029436
6.47495 5.78747 10.21558 -0.000657 -0.003918 0.016379
0.75942 11.77285 7.50659 0.003923 0.069935 0.041042
0.72782 5.81025 8.83129 0.001650 -0.012249 -0.005731
2.66928 7.77775 0.68321 0.002169 -0.001756 -0.002398
2.67485 9.74672 4.81199 -0.007277 0.049546 0.030517
4.58542 7.77886 2.09012 0.000493 -0.012355 0.002123
4.59202 9.70508 3.44526 -0.004732 -0.004560 -0.013622
2.71534 13.69602 4.71572 0.002999 -0.310537 -0.181650
4.64227 13.63865 3.34899 -0.029751 0.043897 -0.018356
2.68781 11.60611 0.72269 -0.019898 0.019010 -0.038335
2.64276 5.80143 4.78979 0.003895 -0.001171 0.008507
4.60188 11.62320 2.11206 -0.009297 0.006646 -0.001867
4.55893 5.79207 3.40251 0.001481 -0.006018 -0.012094
2.66964 7.78589 6.11731 0.004834 0.021141 -0.010379
2.67868 9.71829 10.18088 -0.001339 -0.012703 0.012681
4.58663 7.79717 7.51488 0.000772 0.004682 0.010722
4.59231 9.77197 8.80298 -0.004884 0.006744 -0.013258
2.67402 13.59323 10.30250 -0.017622 0.042973 0.046473
4.57720 13.68494 8.91343 -0.010052 -0.131922 0.084370
2.68024 11.74186 6.09707 -0.014515 0.088698 -0.004391
2.64283 5.78707 10.21684 0.003849 -0.006274 0.013740
4.59910 11.75992 7.50397 -0.014121 -0.001613 -0.000832
4.55843 5.80627 8.83142 0.004785 -0.003646 -0.012160
4.59108 16.70529 8.04862 -0.047500 0.044948 0.004958
2.74644 15.05133 5.62905 -0.098791 -0.641830 0.134449
0.85759 14.93142 2.29060 -0.018281 -0.026445 0.039896
2.55842 4.50352 5.86500 0.006373 0.001328 -0.001417
0.64061 4.48059 2.33994 0.007753 -0.002663 0.004050
2.77623 14.91161 0.50469 -0.021502 -0.042588 -0.014026
0.96651 15.16943 8.16823 0.416382 -0.408854 0.109284
2.55722 4.48170 0.44587 0.006356 -0.003496 -0.004466
0.64295 4.52347 7.74309 0.005603 -0.007696 0.002842
6.53499 15.05350 5.69813 0.006528 -0.094699 -0.037103
4.70764 14.93748 2.28431 0.007250 -0.019029 0.031237
6.38904 4.51103 5.86839 0.006439 0.000473 -0.004250
4.47445 4.48411 2.33911 0.007316 -0.002302 0.005074
6.60636 14.92767 0.48291 -0.005384 -0.024300 -0.032705
4.55085 15.07171 8.04640 0.058316 -0.242253 0.055753
6.38990 4.48264 0.44524 0.007425 -0.003135 -0.005370
4.47338 4.51760 7.74521 0.006907 -0.003805 0.003738
0.09253 15.03271 1.63793 -0.002923 -0.022396 0.007731
7.15016 4.42582 6.51998 -0.003198 0.003744 -0.004870
1.40011 4.39004 1.68894 -0.004460 0.003636 0.003960
2.00835 15.03355 1.15137 0.033408 -0.006614 -0.020968
0.27910 15.79788 7.91585 -0.522460 0.291705 -0.025231
7.14876 4.39273 1.09731 -0.003821 0.003404 -0.004731
1.40533 4.43277 7.09398 -0.000958 -0.000043 0.000471
7.23755 15.73856 5.66370 -0.064507 0.026200 -0.061481
3.93460 15.04120 1.63931 -0.006011 -0.012258 0.030551
3.31861 4.41760 6.51719 -0.000688 0.004569 -0.003479
5.23328 4.39339 1.68725 -0.003708 0.005055 0.004996
5.84296 15.03956 1.13630 -0.026574 0.018709 0.021253
3.31668 4.39203 1.09703 -0.003297 0.004367 -0.002906
5.23537 4.43037 7.09485 -0.002282 0.001276 0.002899
3.44920 18.40726 6.97487 -0.100555 -1.086887 0.074243
3.48009 17.29828 6.95047 -0.092913 0.881759 0.033616
6.14511 17.08759 7.81733 -0.220954 -0.004713 0.012328
2.78263 17.19330 4.23346 -0.093453 0.046471 0.345051
4.26867 17.23584 9.52331 0.133515 -0.035570 0.002616
0.96913 16.92609 5.99824 -0.160315 0.002455 -0.202795
3.38852 19.90461 7.06979 0.319396 -0.011822 -0.444747
4.38226 19.34804 5.65813 -0.041879 0.732259 0.054227
-----------------------------------------------------------------------------------
total drift: -0.000716 0.010042 -0.008356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0484965119 eV
energy without entropy= -444.0077470968 energy(sigma->0) = -444.03491337
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.164 1.791
6 0.710 0.923 0.151 1.783
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.629 0.959 0.487 2.075
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.711 0.922 0.151 1.784
17 0.705 0.918 0.167 1.789
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.693
21 0.706 0.916 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.707
25 0.723 0.933 0.062 1.719
26 0.703 0.919 0.173 1.795
27 0.711 0.920 0.151 1.782
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.722
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.711 0.924 0.151 1.786
37 0.703 0.920 0.174 1.797
38 0.725 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.148 1.770
42 0.628 0.955 0.485 2.069
43 1.236 2.988 0.005 4.230
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.242 2.955 0.010 4.207
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.236 2.979 0.005 4.221
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 0.137 0.006 0.000 0.143
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.127 0.004 0.000 0.131
74 0.962 2.253 0.007 3.222
75 1.472 3.751 0.005 5.228
76 1.474 3.746 0.006 5.226
77 1.474 3.750 0.006 5.230
78 1.471 3.758 0.005 5.234
79 1.499 3.572 0.002 5.073
80 1.501 3.556 0.002 5.059
--------------------------------------------------
tot 61.81 110.38 5.02 177.22
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 837.863
User time (sec): 836.120
System time (sec): 1.744
Elapsed time (sec): 837.989
Maximum memory used (kb): 1598048.
Average memory used (kb): N/A
Minor page faults: 189600
Major page faults: 0
Voluntary context switches: 9751