./iterations/neb0_image09_iter65_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 22:44:18
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 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.353 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.61 6 2.38 38 2.38 27 2.38
27 0.609 0.541 0.310- 52 1.67 26 2.38 30 2.38 5 2.38
28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.36 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.588 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.340 0.592 0.524- 26 1.61 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.604 0.779- 63 1.01 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.593 0.597 0.745- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.113 0.626 0.701- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.948 0.623 0.530- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.435 0.754 0.655- 79 0.98
74 0.441 0.689 0.647- 42 1.68 11 1.73
75 0.783 0.681 0.718- 42 1.60
76 0.266 0.684 0.394- 11 1.62
77 0.547 0.679 0.886- 42 1.60
78 0.140 0.661 0.585- 11 1.79
79 0.437 0.792 0.659- 73 0.98
80 0.554 0.660 0.452- 11 1.69
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)
0.849680210 0.307900020 0.062633460
0.850181410 0.385242730 0.444485360
0.099618590 0.307612920 0.192726820
0.099962530 0.383587870 0.318132540
0.861201100 0.542486540 0.439397400
0.104689780 0.537955580 0.304805480
0.849153220 0.458889460 0.065866240
0.845894510 0.229913830 0.442294700
0.099980480 0.458692360 0.192956880
0.095686340 0.229150950 0.313696400
0.353166800 0.659313010 0.517375900
0.850107690 0.308146290 0.565184360
0.850027040 0.384475400 0.938457730
0.100058720 0.309573920 0.694502230
0.100787710 0.388282180 0.812426280
0.852011970 0.537744450 0.951189490
0.103451260 0.543554600 0.820838220
0.851210620 0.464307620 0.560708390
0.846035340 0.229230750 0.942592680
0.101358580 0.466921170 0.690644940
0.096284660 0.230456520 0.814910780
0.349521530 0.307881560 0.062695080
0.350056750 0.385411650 0.444237430
0.599554410 0.308073530 0.192642110
0.600293890 0.384023820 0.318450280
0.353686030 0.541308120 0.435175900
0.609115010 0.541290850 0.310430000
0.353386940 0.458709730 0.068511480
0.345578190 0.229835280 0.442121720
0.603166920 0.460587050 0.197847510
0.595791780 0.229587380 0.313878290
0.349186290 0.308196700 0.564491390
0.350688180 0.384655730 0.939529300
0.599278410 0.308718640 0.693542100
0.599964710 0.386856470 0.812246060
0.353597770 0.536996820 0.953673040
0.600334190 0.541648910 0.819208160
0.351390380 0.464278420 0.560561200
0.346232460 0.229214110 0.942752700
0.600981460 0.465118520 0.691017120
0.595992370 0.229953480 0.814599650
0.587584390 0.663034450 0.745807340
0.339692530 0.592144140 0.524483310
0.112826110 0.589589740 0.208350390
0.334875210 0.178312560 0.540470750
0.084619810 0.177426310 0.215937930
0.363973000 0.589249210 0.047063530
0.110738040 0.604412150 0.779497600
0.334857470 0.177717260 0.041089720
0.084963870 0.179900670 0.713930410
0.875332390 0.590701670 0.539122280
0.617300790 0.591206110 0.209507650
0.834661650 0.178445360 0.540779460
0.585012450 0.177943400 0.215855280
0.861218290 0.590078940 0.044543070
0.592816780 0.597216180 0.744709600
0.834879950 0.177709520 0.040880310
0.584868780 0.179123100 0.714372300
0.012227270 0.594217280 0.148994570
0.933794500 0.175242200 0.601031530
0.183615720 0.173852360 0.155815740
0.263419650 0.594221180 0.106789330
0.113080120 0.625662290 0.701037160
0.933895470 0.174021670 0.100959340
0.184526090 0.176016670 0.654216280
0.948151110 0.622597260 0.529690020
0.514695140 0.595661420 0.151909990
0.434009610 0.174780220 0.600560340
0.684005070 0.174344200 0.155720800
0.761889040 0.594731460 0.105844990
0.433874590 0.174175590 0.101216260
0.684184510 0.175524670 0.654354300
0.434702960 0.753687150 0.655211580
0.440799110 0.688759500 0.647200890
0.782978770 0.681387310 0.718342640
0.265622710 0.683547360 0.393588550
0.547129220 0.678797040 0.885911500
0.140189580 0.661124800 0.584792900
0.436998310 0.792490540 0.659369490
0.553686370 0.659596390 0.451855490
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)
0.84968021 0.30790002 0.06263346
0.85018141 0.38524273 0.44448536
0.09961859 0.30761292 0.19272682
0.09996253 0.38358787 0.31813254
0.86120110 0.54248654 0.43939740
0.10468978 0.53795558 0.30480548
0.84915322 0.45888946 0.06586624
0.84589451 0.22991383 0.44229470
0.09998048 0.45869236 0.19295688
0.09568634 0.22915095 0.31369640
0.35316680 0.65931301 0.51737590
0.85010769 0.30814629 0.56518436
0.85002704 0.38447540 0.93845773
0.10005872 0.30957392 0.69450223
0.10078771 0.38828218 0.81242628
0.85201197 0.53774445 0.95118949
0.10345126 0.54355460 0.82083822
0.85121062 0.46430762 0.56070839
0.84603534 0.22923075 0.94259268
0.10135858 0.46692117 0.69064494
0.09628466 0.23045652 0.81491078
0.34952153 0.30788156 0.06269508
0.35005675 0.38541165 0.44423743
0.59955441 0.30807353 0.19264211
0.60029389 0.38402382 0.31845028
0.35368603 0.54130812 0.43517590
0.60911501 0.54129085 0.31043000
0.35338694 0.45870973 0.06851148
0.34557819 0.22983528 0.44212172
0.60316692 0.46058705 0.19784751
0.59579178 0.22958738 0.31387829
0.34918629 0.30819670 0.56449139
0.35068818 0.38465573 0.93952930
0.59927841 0.30871864 0.69354210
0.59996471 0.38685647 0.81224606
0.35359777 0.53699682 0.95367304
0.60033419 0.54164891 0.81920816
0.35139038 0.46427842 0.56056120
0.34623246 0.22921411 0.94275270
0.60098146 0.46511852 0.69101712
0.59599237 0.22995348 0.81459965
0.58758439 0.66303445 0.74580734
0.33969253 0.59214414 0.52448331
0.11282611 0.58958974 0.20835039
0.33487521 0.17831256 0.54047075
0.08461981 0.17742631 0.21593793
0.36397300 0.58924921 0.04706353
0.11073804 0.60441215 0.77949760
0.33485747 0.17771726 0.04108972
0.08496387 0.17990067 0.71393041
0.87533239 0.59070167 0.53912228
0.61730079 0.59120611 0.20950765
0.83466165 0.17844536 0.54077946
0.58501245 0.17794340 0.21585528
0.86121829 0.59007894 0.04454307
0.59281678 0.59721618 0.74470960
0.83487995 0.17770952 0.04088031
0.58486878 0.17912310 0.71437230
0.01222727 0.59421728 0.14899457
0.93379450 0.17524220 0.60103153
0.18361572 0.17385236 0.15581574
0.26341965 0.59422118 0.10678933
0.11308012 0.62566229 0.70103716
0.93389547 0.17402167 0.10095934
0.18452609 0.17601667 0.65421628
0.94815111 0.62259726 0.52969002
0.51469514 0.59566142 0.15190999
0.43400961 0.17478022 0.60056034
0.68400507 0.17434420 0.15572080
0.76188904 0.59473146 0.10584499
0.43387459 0.17417559 0.10121626
0.68418451 0.17552467 0.65435430
0.43470296 0.75368715 0.65521158
0.44079911 0.68875950 0.64720089
0.78297877 0.68138731 0.71834264
0.26562271 0.68354736 0.39358855
0.54712922 0.67879704 0.88591150
0.14018958 0.66112480 0.58479290
0.43699831 0.79249054 0.65936949
0.55368637 0.65959639 0.45185549
position of ions in cartesian coordinates (Angst):
6.51118442 7.79793749 0.67877509
6.51502516 9.75673443 4.81700341
0.76338722 7.79066633 2.08863066
0.76602286 9.71482311 3.44768505
6.59947015 13.73912261 4.76186387
0.80224825 13.62437061 3.30325624
6.50714604 11.62192624 0.71380957
6.48217422 5.82284364 4.79326266
0.76616042 11.61693445 2.09112388
0.73325399 5.80352279 3.39960945
2.70635251 16.69789315 5.60693715
6.51446024 7.80417457 6.12504986
6.51384221 9.73730088 10.17031042
0.76675998 7.84033101 7.52650124
0.77234630 9.83371215 8.80447483
6.52905293 13.61902349 10.30828781
0.79275735 13.76617251 8.89563721
6.52291210 11.75914765 6.07654261
6.48325341 5.80554382 10.21512195
0.77672093 11.82533894 7.48469878
0.73783898 5.83658792 8.83140000
2.67841844 7.79746996 0.67944288
2.68251988 9.76101253 4.81431653
4.59444540 7.80233184 2.08771263
4.60011211 9.72586407 3.45112848
2.71033142 13.70927771 4.71611437
4.66770923 13.70884033 3.36421062
2.70803946 11.61737436 0.74247672
2.64820023 5.82085427 4.79138803
4.62212842 11.66491975 2.14412491
4.56561199 5.81457590 3.40158064
2.67584946 7.80545126 6.11753996
2.68735859 9.74186795 10.18192330
4.59233038 7.81867002 7.51609606
4.59758957 9.79760433 8.80252174
2.70965507 13.60008886 10.33520269
4.60042093 13.71790862 8.87797182
2.69273962 11.75840812 6.07494747
2.65321396 5.80512239 10.21685613
4.60538103 11.77968466 7.48873219
4.56714913 5.82384783 8.82802820
4.50271794 16.79214309 8.08250805
2.60309783 14.99676092 5.68396200
0.86459776 14.93206767 2.25794735
2.56618222 4.51597956 5.85722204
0.64845007 4.49353421 2.34017549
2.78916150 14.92344334 0.51003971
0.84859667 15.30746299 8.44761816
2.56604628 4.50090287 0.44529998
0.65108663 4.55620035 7.73704948
6.70775964 14.96022863 5.84260832
4.73043768 14.97300418 2.27048888
6.39609569 4.51934288 5.86056761
4.48300891 4.50663014 2.33927979
6.59960188 14.94445725 0.48272483
4.54281427 15.12521642 8.07061156
6.39776854 4.50070685 0.44303055
4.48190795 4.53650746 7.74183835
0.09369879 15.04926568 1.61469289
7.15576063 4.43821901 6.51353496
1.40706562 4.40301964 1.68861569
2.01861112 15.04936445 1.15730373
0.86654427 15.84564829 7.59732197
7.15653438 4.40730762 1.09412262
1.41404188 4.45783339 7.08991192
7.26577677 15.76802273 5.74038847
3.94416033 15.08584026 1.64628806
3.32585904 4.42651881 6.50842855
5.24159925 4.41547608 1.68758680
5.83843190 15.06228790 1.14706968
3.32482437 4.41120583 1.09690693
5.24297432 4.44537290 7.09140768
3.33117225 19.08803150 7.10069825
3.37788766 17.44366085 7.01388432
6.00004461 17.25695129 7.78486596
2.03549339 17.31165715 4.26542145
4.19270593 17.19134959 9.60085326
1.07428677 16.74377891 6.33755270
3.34876175 20.07077391 7.14575860
4.24295402 16.70507009 4.89687543
--------------------------------------------------------------------------------------------------------
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 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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 2348
Maximum index for augmentation-charges 4218 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096603E+04 (-0.1161102E+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 = 24084.31075650
-Hartree energ DENC = -38258.95923760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22645454
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00445839
eigenvalues EBANDS = -539.06694989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.60283482 eV
energy without entropy = 2096.59837643 energy(sigma->0) = 2096.60134869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2237657E+04 (-0.2146064E+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 = 24084.31075650
-Hartree energ DENC = -38258.95923760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22645454
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01929928
eigenvalues EBANDS = -2776.73839043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.05376484 eV
energy without entropy = -141.07306411 energy(sigma->0) = -141.06019793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3252922E+03 (-0.3218589E+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 = 24084.31075650
-Hartree energ DENC = -38258.95923760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22645454
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01482493
eigenvalues EBANDS = -3101.99648254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.34598115 eV
energy without entropy = -466.33115622 energy(sigma->0) = -466.34103950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1286708E+02 (-0.1281586E+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 = 24084.31075650
-Hartree energ DENC = -38258.95923760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22645454
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01627848
eigenvalues EBANDS = -3114.86210933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.21306149 eV
energy without entropy = -479.19678301 energy(sigma->0) = -479.20763533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4775321E+00 (-0.4772881E+00)
number of electron 325.9999805 magnetization
augmentation part 12.2036766 magnetization
Broyden mixing:
rms(total) = 0.42720E+01 rms(broyden)= 0.42687E+01
rms(prec ) = 0.44549E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38258.95923760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22645454
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01630825
eigenvalues EBANDS = -3115.33961167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.69059360 eV
energy without entropy = -479.67428535 energy(sigma->0) = -479.68515751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3258915E+02 (-0.1430802E+02)
number of electron 325.9999830 magnetization
augmentation part 9.4446956 magnetization
Broyden mixing:
rms(total) = 0.27100E+01 rms(broyden)= 0.27081E+01
rms(prec ) = 0.27712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9090
0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38664.12566105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45213122
PAW double counting = 19900.94875943 -19231.96156217
entropy T*S EENTRO = 0.01564320
eigenvalues EBANDS = -2697.62338873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.10144739 eV
energy without entropy = -447.11709060 energy(sigma->0) = -447.10666179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2033743E+01 (-0.7630050E+01)
number of electron 325.9999841 magnetization
augmentation part 9.1014691 magnetization
Broyden mixing:
rms(total) = 0.13666E+01 rms(broyden)= 0.13648E+01
rms(prec ) = 0.14335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9942
1.1962 0.7922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38719.76043039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46876278
PAW double counting = 26878.08276749 -26209.13242766
entropy T*S EENTRO = -0.01517517
eigenvalues EBANDS = -2647.97131773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.13518997 eV
energy without entropy = -449.12001479 energy(sigma->0) = -449.13013158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.2924860E+01 (-0.8161029E+00)
number of electron 325.9999835 magnetization
augmentation part 9.1029426 magnetization
Broyden mixing:
rms(total) = 0.82385E+00 rms(broyden)= 0.82233E+00
rms(prec ) = 0.86947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0633
1.5031 1.1368 0.5502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38727.63823607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.01124194
PAW double counting = 30807.22502355 -30137.84971938
entropy T*S EENTRO = -0.02904201
eigenvalues EBANDS = -2640.12222854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21032980 eV
energy without entropy = -446.18128779 energy(sigma->0) = -446.20064913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5383891E+00 (-0.1246815E+01)
number of electron 325.9999837 magnetization
augmentation part 9.4072021 magnetization
Broyden mixing:
rms(total) = 0.46379E+00 rms(broyden)= 0.46118E+00
rms(prec ) = 0.53860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
2.1726 0.9651 0.9651 0.4674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38748.02332440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.84038724
PAW double counting = 33259.11948785 -32589.64124946
entropy T*S EENTRO = -0.00794698
eigenvalues EBANDS = -2622.22870381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.74871886 eV
energy without entropy = -446.74077187 energy(sigma->0) = -446.74606986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.6876656E+00 (-0.5682633E-01)
number of electron 325.9999834 magnetization
augmentation part 9.1803759 magnetization
Broyden mixing:
rms(total) = 0.40638E+00 rms(broyden)= 0.40394E+00
rms(prec ) = 0.45151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
2.2328 1.0924 1.0924 0.8180 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38772.95420869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48034616
PAW double counting = 34931.41230556 -34262.18304588
entropy T*S EENTRO = -0.04121407
eigenvalues EBANDS = -2598.96786709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06105329 eV
energy without entropy = -446.01983922 energy(sigma->0) = -446.04731527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1613297E+00 (-0.3613647E+00)
number of electron 325.9999839 magnetization
augmentation part 9.3183786 magnetization
Broyden mixing:
rms(total) = 0.41324E+00 rms(broyden)= 0.41045E+00
rms(prec ) = 0.48076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
2.3252 1.4825 0.9466 0.9466 0.5956 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38778.59748756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87272511
PAW double counting = 34956.44995209 -34287.15813347
entropy T*S EENTRO = 0.01027683
eigenvalues EBANDS = -2593.99234665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22238294 eV
energy without entropy = -446.23265977 energy(sigma->0) = -446.22580855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2230490E+00 (-0.8878731E-01)
number of electron 325.9999836 magnetization
augmentation part 9.1555798 magnetization
Broyden mixing:
rms(total) = 0.22467E+00 rms(broyden)= 0.22161E+00
rms(prec ) = 0.25096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
2.3860 2.3860 0.9940 0.9940 0.9525 0.5497 0.3254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38777.31718859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10689356
PAW double counting = 34992.28341577 -34322.94391024
entropy T*S EENTRO = -0.06422243
eigenvalues EBANDS = -2595.25695276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99933398 eV
energy without entropy = -445.93511156 energy(sigma->0) = -445.97792651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1787093E-01 (-0.7528169E-01)
number of electron 325.9999837 magnetization
augmentation part 9.2933773 magnetization
Broyden mixing:
rms(total) = 0.24238E+00 rms(broyden)= 0.24096E+00
rms(prec ) = 0.28234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
2.4211 2.4211 0.9496 0.9496 0.8673 0.8673 0.5128 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38773.87350590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86138092
PAW double counting = 34686.24478892 -34016.74516601
entropy T*S EENTRO = -0.04875875
eigenvalues EBANDS = -2598.64857479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01720491 eV
energy without entropy = -445.96844616 energy(sigma->0) = -446.00095200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3680801E-01 (-0.2805494E-01)
number of electron 325.9999836 magnetization
augmentation part 9.2224464 magnetization
Broyden mixing:
rms(total) = 0.58640E-01 rms(broyden)= 0.55962E-01
rms(prec ) = 0.63812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
2.3834 2.3834 1.4670 0.9604 0.9604 0.7777 0.7777 0.4825 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38773.41794480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96132798
PAW double counting = 34672.21686269 -34002.72234197
entropy T*S EENTRO = -0.07824144
eigenvalues EBANDS = -2599.13269008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98039690 eV
energy without entropy = -445.90215547 energy(sigma->0) = -445.95431642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4388036E-02 (-0.9094059E-03)
number of electron 325.9999836 magnetization
augmentation part 9.2237513 magnetization
Broyden mixing:
rms(total) = 0.24572E-01 rms(broyden)= 0.24549E-01
rms(prec ) = 0.28727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
2.8429 2.4678 1.3912 0.9474 0.9474 0.8835 0.8835 0.7351 0.4892 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38774.35755868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04684263
PAW double counting = 34680.52625691 -34011.03920246
entropy T*S EENTRO = -0.07931079
eigenvalues EBANDS = -2598.27444326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98478494 eV
energy without entropy = -445.90547415 energy(sigma->0) = -445.95834801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1585489E-02 (-0.2933137E-03)
number of electron 325.9999836 magnetization
augmentation part 9.2314296 magnetization
Broyden mixing:
rms(total) = 0.71854E-02 rms(broyden)= 0.70432E-02
rms(prec ) = 0.10636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.9903 2.4420 1.8711 0.9168 0.9168 0.9965 0.9965 0.7278 0.7278 0.4872
0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38773.57519230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03350341
PAW double counting = 34624.84206096 -33955.33009237
entropy T*S EENTRO = -0.07934024
eigenvalues EBANDS = -2599.06994058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98637043 eV
energy without entropy = -445.90703018 energy(sigma->0) = -445.95992368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3229542E-02 (-0.5192644E-03)
number of electron 325.9999836 magnetization
augmentation part 9.2416704 magnetization
Broyden mixing:
rms(total) = 0.42137E-01 rms(broyden)= 0.42017E-01
rms(prec ) = 0.49309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
3.3810 2.2803 2.2803 0.9283 0.9283 0.9881 0.9881 0.9690 0.7298 0.7298
0.4865 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38773.55331583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04761720
PAW double counting = 34617.01318782 -33947.50880805
entropy T*S EENTRO = -0.07790338
eigenvalues EBANDS = -2599.10300845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98959997 eV
energy without entropy = -445.91169659 energy(sigma->0) = -445.96363218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.2420501E-02 (-0.1987390E-02)
number of electron 325.9999836 magnetization
augmentation part 9.2162366 magnetization
Broyden mixing:
rms(total) = 0.49478E-01 rms(broyden)= 0.49083E-01
rms(prec ) = 0.56783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
3.4782 2.4545 2.4545 1.4475 0.9192 0.9192 0.9827 0.9827 0.7400 0.7254
0.3122 0.4734 0.5193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38773.21048667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07282552
PAW double counting = 34630.24290385 -33960.74482247
entropy T*S EENTRO = -0.07903890
eigenvalues EBANDS = -2599.46603251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99202047 eV
energy without entropy = -445.91298157 energy(sigma->0) = -445.96567417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7548628E-03 (-0.1420662E-03)
number of electron 325.9999836 magnetization
augmentation part 9.2263046 magnetization
Broyden mixing:
rms(total) = 0.13761E-01 rms(broyden)= 0.13679E-01
rms(prec ) = 0.15731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
3.4119 2.8036 2.4280 1.7835 0.8966 0.8966 0.8860 0.8860 0.8754 0.8754
0.3122 0.6285 0.4844 0.5420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38772.82609880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05435906
PAW double counting = 34627.99033087 -33958.48985199
entropy T*S EENTRO = -0.07920894
eigenvalues EBANDS = -2599.83493624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99277533 eV
energy without entropy = -445.91356640 energy(sigma->0) = -445.96637235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1248211E-02 (-0.3917067E-04)
number of electron 325.9999836 magnetization
augmentation part 9.2288598 magnetization
Broyden mixing:
rms(total) = 0.82887E-02 rms(broyden)= 0.82665E-02
rms(prec ) = 0.96291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
4.1345 2.7106 2.4057 1.7295 0.9368 0.9368 0.9636 0.9636 0.8256 0.8256
0.7189 0.7189 0.3122 0.5003 0.4721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38772.56878331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04656787
PAW double counting = 34626.38190952 -33956.88066012
entropy T*S EENTRO = -0.07928287
eigenvalues EBANDS = -2600.08640535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99402355 eV
energy without entropy = -445.91474068 energy(sigma->0) = -445.96759592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7555464E-03 (-0.3155301E-04)
number of electron 325.9999836 magnetization
augmentation part 9.2319639 magnetization
Broyden mixing:
rms(total) = 0.54341E-02 rms(broyden)= 0.53261E-02
rms(prec ) = 0.61945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
4.8481 3.0166 2.4249 1.6869 1.3850 0.9122 0.9122 0.9650 0.9650 0.8082
0.8082 0.8526 0.6886 0.3122 0.5068 0.4757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38772.48551640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04692990
PAW double counting = 34624.79521712 -33955.29328776
entropy T*S EENTRO = -0.07920491
eigenvalues EBANDS = -2600.17154775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99477909 eV
energy without entropy = -445.91557419 energy(sigma->0) = -445.96837746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.6366037E-03 (-0.1123115E-04)
number of electron 325.9999836 magnetization
augmentation part 9.2327955 magnetization
Broyden mixing:
rms(total) = 0.80739E-02 rms(broyden)= 0.80635E-02
rms(prec ) = 0.92631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
5.6774 2.9732 2.2190 2.2190 1.5287 0.9838 0.9838 0.8908 0.8908 0.9539
0.9539 0.3122 0.7304 0.7304 0.7472 0.5035 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38772.38454860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04641395
PAW double counting = 34629.01464570 -33959.51302803
entropy T*S EENTRO = -0.07918626
eigenvalues EBANDS = -2600.27234317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99541570 eV
energy without entropy = -445.91622943 energy(sigma->0) = -445.96902028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1841795E-03 (-0.5900278E-05)
number of electron 325.9999836 magnetization
augmentation part 9.2316915 magnetization
Broyden mixing:
rms(total) = 0.34801E-02 rms(broyden)= 0.34702E-02
rms(prec ) = 0.39727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
5.9964 3.1967 2.5140 1.8271 1.8271 1.0807 1.0807 0.9696 0.9696 0.8263
0.8263 0.8337 0.8337 0.8621 0.3122 0.6958 0.5046 0.4756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38772.30442884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04517642
PAW double counting = 34628.52028565 -33959.01892923
entropy T*S EENTRO = -0.07924246
eigenvalues EBANDS = -2600.35109212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99559988 eV
energy without entropy = -445.91635742 energy(sigma->0) = -445.96918572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1696168E-03 (-0.1020654E-04)
number of electron 325.9999836 magnetization
augmentation part 9.2297510 magnetization
Broyden mixing:
rms(total) = 0.40627E-02 rms(broyden)= 0.40211E-02
rms(prec ) = 0.46398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
6.7169 2.8835 2.5521 2.5521 1.5502 1.0014 1.0014 0.9511 0.9511 0.8693
0.8693 0.9419 0.9419 0.3122 0.8198 0.7203 0.7203 0.5043 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38772.29193389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04739668
PAW double counting = 34631.19429231 -33961.69423753
entropy T*S EENTRO = -0.07929519
eigenvalues EBANDS = -2600.36462257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99576949 eV
energy without entropy = -445.91647430 energy(sigma->0) = -445.96933776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.5647131E-04 (-0.1060341E-05)
number of electron 325.9999836 magnetization
augmentation part 9.2301190 magnetization
Broyden mixing:
rms(total) = 0.24383E-02 rms(broyden)= 0.24382E-02
rms(prec ) = 0.28149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
7.0707 3.1706 2.5627 2.4900 1.4132 1.0857 1.0857 1.0465 1.0465 1.0763
0.9150 0.9150 0.8014 0.8014 0.3122 0.7799 0.7799 0.7011 0.5045 0.4754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38772.27057851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04670363
PAW double counting = 34629.66877012 -33960.16779859
entropy T*S EENTRO = -0.07928092
eigenvalues EBANDS = -2600.38627240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99582596 eV
energy without entropy = -445.91654504 energy(sigma->0) = -445.96939899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4943287E-04 (-0.7669561E-06)
number of electron 325.9999836 magnetization
augmentation part 9.2301858 magnetization
Broyden mixing:
rms(total) = 0.20322E-02 rms(broyden)= 0.20320E-02
rms(prec ) = 0.23658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
7.2070 3.2045 2.5015 2.5015 1.0338 1.0338 1.3421 1.1095 1.1095 0.9702
0.9702 1.0844 0.8424 0.8424 0.3122 0.8286 0.8286 0.7294 0.7294 0.5043
0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38772.26863669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04722264
PAW double counting = 34629.91058831 -33960.40958718
entropy T*S EENTRO = -0.07928380
eigenvalues EBANDS = -2600.38880938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99587540 eV
energy without entropy = -445.91659160 energy(sigma->0) = -445.96944746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2140685E-04 (-0.1101220E-05)
number of electron 325.9999836 magnetization
augmentation part 9.2308887 magnetization
Broyden mixing:
rms(total) = 0.84199E-03 rms(broyden)= 0.81312E-03
rms(prec ) = 0.93861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
7.4894 3.3220 3.0357 2.3105 2.1782 1.5349 1.1131 1.1131 1.0527 1.0527
0.9354 0.9354 0.8232 0.8232 0.3122 0.9050 0.8353 0.8353 0.7125 0.7125
0.5042 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38772.27292435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04712258
PAW double counting = 34629.58706396 -33960.08628437
entropy T*S EENTRO = -0.07925044
eigenvalues EBANDS = -2600.38425488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99589680 eV
energy without entropy = -445.91664636 energy(sigma->0) = -445.96947999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3764949E-04 (-0.2688458E-06)
number of electron 325.9999836 magnetization
augmentation part 9.2308145 magnetization
Broyden mixing:
rms(total) = 0.66758E-03 rms(broyden)= 0.66687E-03
rms(prec ) = 0.76648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
7.6133 3.8977 2.6414 2.4233 2.4233 1.5110 1.0777 1.0777 1.1048 1.1048
0.9546 0.9546 0.3122 0.8376 0.8376 0.8615 0.8615 0.8372 0.8372 0.7053
0.7053 0.5042 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38772.26744615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04753971
PAW double counting = 34629.30159110 -33959.80113227
entropy T*S EENTRO = -0.07925500
eigenvalues EBANDS = -2600.38986255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99593445 eV
energy without entropy = -445.91667946 energy(sigma->0) = -445.96951612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7609982E-05 (-0.9267498E-07)
number of electron 325.9999836 magnetization
augmentation part 9.2308145 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24084.31075650
-Hartree energ DENC = -38772.25527588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04719209
PAW double counting = 34629.29693862 -33959.79634910
entropy T*S EENTRO = -0.07926019
eigenvalues EBANDS = -2600.40181831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99594206 eV
energy without entropy = -445.91668187 energy(sigma->0) = -445.96952200
--------------------------------------------------------------------------------------------------------
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 -89.9467 2 -89.9503 3 -89.9402 4 -89.9329 5 -90.0847
6 -90.1081 7 -89.8247 8 -90.2888 9 -89.8179 10 -90.2803
11 -89.7519 12 -89.9088 13 -89.9476 14 -89.9366 15 -90.0283
16 -90.2512 17 -90.1909 18 -89.9307 19 -90.2744 20 -89.9863
21 -90.2895 22 -89.9434 23 -89.9562 24 -89.9450 25 -89.9224
26 -90.0113 27 -90.1692 28 -89.8176 29 -90.2901 30 -89.8439
31 -90.2835 32 -89.9110 33 -89.9539 34 -89.9221 35 -89.9977
36 -90.2173 37 -90.3200 38 -89.9241 39 -90.2725 40 -89.9878
41 -90.2865 42 -90.0140 43 -76.0900 44 -76.8657 45 -77.0597
46 -77.0601 47 -76.8199 48 -76.2482 49 -77.0607 50 -77.0679
51 -76.3841 52 -76.8531 53 -77.0519 54 -77.0601 55 -76.8504
56 -76.5441 57 -77.0634 58 -77.0564 59 -40.0402 60 -40.3677
61 -40.3953 62 -39.9474 63 -39.2756 64 -40.3951 65 -40.3702
66 -39.9138 67 -40.0213 68 -40.3793 69 -40.3928 70 -39.9240
71 -40.3936 72 -40.3637 73 -37.4131 74 -67.8523 75 -80.2019
76 -79.4347 77 -80.2477 78 -79.6181 79 -77.7404 80 -79.1286
E-fermi : -0.9666 XC(G=0): -5.5308 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6526 2.00000
2 -24.1466 2.00000
3 -24.0067 2.00000
4 -23.3149 2.00000
5 -22.9071 2.00000
6 -21.9652 2.00000
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23 -14.8304 2.00000
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31 -10.6393 2.00000
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34 -10.3748 2.00000
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130 -3.5737 2.00000
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133 -3.3685 2.00000
134 -3.2992 2.00000
135 -3.2438 2.00000
136 -3.2284 2.00000
137 -2.9189 2.00000
138 -2.6952 2.00000
139 -2.6843 2.00000
140 -2.6239 2.00000
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142 -2.4383 2.00000
143 -2.4235 2.00000
144 -2.3892 2.00000
145 -2.3836 2.00000
146 -2.3287 2.00000
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148 -2.3029 2.00000
149 -2.2732 2.00000
150 -2.1638 2.00000
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153 -2.0400 2.00000
154 -1.9626 2.00000
155 -1.9258 2.00000
156 -1.9187 2.00000
157 -1.8597 2.00000
158 -1.7409 2.00000
159 -1.6582 2.00001
160 -1.5306 2.00049
161 -1.0958 1.87950
162 -1.0078 1.34134
163 -0.9904 1.20000
164 -0.6661 -0.05510
165 0.2195 -0.00000
166 0.5447 -0.00000
167 0.5502 -0.00000
168 0.6114 -0.00000
169 0.6122 -0.00000
170 0.6197 -0.00000
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173 0.8796 -0.00000
174 0.8924 -0.00000
175 0.9858 -0.00000
176 1.0859 -0.00000
177 1.1400 -0.00000
178 1.2743 -0.00000
179 1.5246 -0.00000
180 1.5314 -0.00000
181 1.6234 -0.00000
182 1.6391 -0.00000
183 1.9710 -0.00000
184 1.9852 -0.00000
185 2.0421 -0.00000
186 2.1248 -0.00000
187 2.1799 -0.00000
188 2.2237 -0.00000
189 2.3106 -0.00000
190 2.3441 -0.00000
191 2.3733 -0.00000
192 2.3923 -0.00000
193 2.4436 -0.00000
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196 2.7028 -0.00000
197 2.7162 -0.00000
198 2.7588 -0.00000
199 2.9078 -0.00000
200 2.9864 -0.00000
201 3.0778 -0.00000
202 3.0928 -0.00000
203 3.1006 -0.00000
204 3.1368 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.1457 2.00000
3 -24.0064 2.00000
4 -23.3157 2.00000
5 -22.9054 2.00000
6 -21.9642 2.00000
7 -21.6430 2.00000
8 -21.6397 2.00000
9 -21.6094 2.00000
10 -21.6068 2.00000
11 -21.5285 2.00000
12 -21.5069 2.00000
13 -20.9514 2.00000
14 -20.9490 2.00000
15 -20.9124 2.00000
16 -20.9090 2.00000
17 -20.6774 2.00000
18 -20.6713 2.00000
19 -20.6306 2.00000
20 -20.5293 2.00000
21 -20.3548 2.00000
22 -20.0839 2.00000
23 -14.8294 2.00000
24 -11.9199 2.00000
25 -11.9180 2.00000
26 -11.2772 2.00000
27 -11.2640 2.00000
28 -11.0339 2.00000
29 -11.0283 2.00000
30 -10.9138 2.00000
31 -10.9123 2.00000
32 -10.7265 2.00000
33 -10.7094 2.00000
34 -10.5967 2.00000
35 -10.5634 2.00000
36 -10.3864 2.00000
37 -10.3791 2.00000
38 -10.3446 2.00000
39 -10.3366 2.00000
40 -9.7906 2.00000
41 -9.7651 2.00000
42 -9.6531 2.00000
43 -9.6441 2.00000
44 -9.5955 2.00000
45 -9.4862 2.00000
46 -9.4807 2.00000
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48 -9.3667 2.00000
49 -9.2649 2.00000
50 -8.7562 2.00000
51 -8.7162 2.00000
52 -8.5870 2.00000
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55 -8.4486 2.00000
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72 -6.4154 2.00000
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140 -3.1149 2.00000
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143 -2.9662 2.00000
144 -2.8891 2.00000
145 -2.6461 2.00000
146 -2.5560 2.00000
147 -2.4241 2.00000
148 -2.4204 2.00000
149 -2.3094 2.00000
150 -2.2949 2.00000
151 -2.2262 2.00000
152 -2.2223 2.00000
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162 -1.7409 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.0064 2.00000
4 -23.3145 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30263.79231-36043.19329 29863.64591 58.50503 50.99609 -0.22368
Hartree 34671.66362-29666.16298 33766.70924 13.28188 63.92318 14.05314
E(xc) -1328.15733 -1329.75881 -1327.49981 0.29079 -0.18657 -0.25230
Local -69193.64800 61443.08010-67852.26486 -69.58704 -122.91148 -21.81981
n-local 888.63582 908.20054 908.39709 -1.15231 0.43447 4.10184
augment -22.30538 -20.86214 -24.10388 -0.26326 0.40725 0.85781
Kinetic 4567.91178 4544.98826 4502.89856 -2.06589 7.51673 2.46614
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5505299 -19.1516715 -17.6610854 -0.9908004 0.1796746 -0.8168552
in kB -5.7516705 -14.5889236 -13.4534588 -0.7547493 0.1368684 -0.6222453
external PRESSURE = -11.2646843 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.919E+00 0.463E+01 0.368E-06 0.912E-04 0.887E-05
-.216E+02 -.128E+03 0.271E+02 0.259E+02 0.134E+03 -.277E+02 -.435E+01 -.654E+01 0.581E+00 -.601E-04 -.131E-03 0.999E-04
0.388E+02 -.849E+02 0.299E+02 -.440E+02 0.859E+02 -.342E+02 0.526E+01 -.103E+01 0.429E+01 0.550E-04 -.117E-03 -.283E-05
-.415E+02 0.111E+03 -.311E+02 0.468E+02 -.112E+03 0.357E+02 -.529E+01 0.864E+00 -.468E+01 -.422E-04 0.892E-04 -.538E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 -.534E-05 -.625E-04 -.123E-04
0.323E+02 -.861E+02 -.309E+02 -.371E+02 0.871E+02 0.352E+02 0.482E+01 -.103E+01 -.431E+01 -.285E-04 -.128E-03 -.339E-04
-.416E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.866E+00 -.470E+01 0.420E-05 -.632E-04 0.257E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.870E+00 0.465E+01 -.443E-05 0.912E-04 0.711E-05
0.562E+01 -.535E+02 -.115E+01 -.580E+01 0.470E+02 0.820E+00 0.151E+00 0.677E+01 0.314E+00 -.994E-05 0.242E-03 0.241E-04
0.297E+02 -.596E+03 -.600E+02 -.353E+02 0.610E+03 0.602E+02 0.562E+01 -.138E+02 -.205E+00 0.179E-03 -.554E-03 0.104E-03
-.209E+03 -.823E+03 -.482E+02 0.254E+03 0.838E+03 0.390E+02 -.443E+02 -.152E+02 0.920E+01 0.864E-03 -.516E-04 -.259E-03
0.125E+03 -.867E+03 0.335E+03 -.143E+03 0.885E+03 -.372E+03 0.179E+02 -.182E+02 0.369E+02 -.259E-03 -.899E-04 0.185E-03
0.392E+02 -.804E+03 -.321E+03 -.488E+02 0.817E+03 0.365E+03 0.956E+01 -.133E+02 -.443E+02 -.969E-04 -.464E-03 0.156E-04
0.189E+03 -.751E+03 -.303E+02 -.211E+03 0.761E+03 0.367E+02 0.220E+02 -.100E+02 -.635E+01 -.885E-03 -.963E-04 0.468E-03
0.998E+01 -.811E+03 -.223E+02 -.929E+01 0.857E+03 0.243E+02 -.703E+00 -.463E+02 -.197E+01 -.705E-04 0.692E-03 0.136E-03
-.238E+03 -.701E+03 0.231E+03 0.270E+03 0.704E+03 -.246E+03 -.327E+02 -.318E+01 0.152E+02 0.199E-03 -.409E-03 0.164E-03
-----------------------------------------------------------------------------------------------
-.755E+02 0.723E+02 0.357E+02 -.568E-13 -.341E-12 0.284E-13 0.755E+02 -.723E+02 -.356E+02 -.629E-03 -.663E-02 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51118 7.79794 0.67878 0.000009 0.008557 -0.000681
6.51503 9.75673 4.81700 -0.001598 0.005460 0.001147
0.76339 7.79067 2.08863 0.000620 0.006314 0.002850
0.76602 9.71482 3.44769 -0.008252 -0.001007 0.002663
6.59947 13.73912 4.76186 -0.014256 0.005419 0.006147
0.80225 13.62437 3.30326 0.041647 -0.002478 0.003740
6.50715 11.62193 0.71381 -0.005857 0.003263 -0.006656
6.48217 5.82284 4.79326 -0.000110 -0.003967 -0.002693
0.76616 11.61693 2.09112 0.000163 -0.010841 -0.018423
0.73325 5.80352 3.39961 0.000675 0.001890 0.000264
2.70635 16.69789 5.60694 -0.032012 0.000176 0.023815
6.51446 7.80417 6.12505 -0.000565 0.001351 -0.000545
6.51384 9.73730 10.17031 0.001446 0.004478 -0.003627
0.76676 7.84033 7.52650 -0.002582 -0.004082 -0.003950
0.77235 9.83371 8.80447 0.000949 -0.002091 0.003918
6.52905 13.61902 10.30829 0.016723 0.012953 -0.011571
0.79276 13.76617 8.89564 0.009418 -0.025353 -0.009688
6.52291 11.75915 6.07654 0.003337 -0.007561 -0.002540
6.48325 5.80554 10.21512 0.002112 0.004428 -0.001387
0.77672 11.82534 7.48470 -0.003622 0.005068 0.006439
0.73784 5.83659 8.83140 0.000251 0.001285 0.000730
2.67842 7.79747 0.67944 0.004001 0.001892 0.002718
2.68252 9.76101 4.81432 0.005919 -0.016692 -0.021973
4.59445 7.80233 2.08771 0.005184 0.007863 -0.001174
4.60011 9.72586 3.45113 0.014415 0.003525 -0.008507
2.71033 13.70928 4.71611 0.015011 -0.057426 -0.021302
4.66771 13.70884 3.36421 -0.033870 0.014551 0.016903
2.70804 11.61737 0.74248 0.013890 -0.011874 0.007028
2.64820 5.82085 4.79139 0.001426 -0.005812 -0.004475
4.62213 11.66492 2.14412 0.003644 0.012761 0.009288
4.56561 5.81458 3.40158 0.002893 0.003864 -0.002566
2.67585 7.80545 6.11754 0.003405 -0.018254 0.011432
2.68736 9.74187 10.18192 0.007289 0.001189 -0.006724
4.59233 7.81867 7.51610 0.007142 0.004054 0.002164
4.59759 9.79760 8.80252 0.007069 -0.001348 0.002856
2.70966 13.60009 10.33520 -0.003133 0.001685 0.013711
4.60042 13.71791 8.87797 -0.004652 0.021379 -0.009669
2.69274 11.75841 6.07495 0.004964 0.007365 -0.001692
2.65321 5.80512 10.21686 0.002344 -0.005629 -0.001002
4.60538 11.77968 7.48873 0.012813 0.004488 0.000304
4.56715 5.82385 8.82803 0.002616 0.002026 0.001675
4.50272 16.79214 8.08251 -0.019483 -0.011079 -0.007156
2.60310 14.99676 5.68396 -0.035868 0.008027 0.001802
0.86460 14.93207 2.25795 -0.010643 0.007228 -0.004224
2.56618 4.51598 5.85722 0.000416 0.005345 0.004928
0.64845 4.49353 2.34018 0.003763 0.002702 0.001561
2.78916 14.92344 0.51004 -0.004976 0.008736 0.014492
0.84860 15.30746 8.44762 -0.018570 0.045478 -0.051115
2.56605 4.50090 0.44530 0.002053 -0.002183 0.001866
0.65109 4.55620 7.73705 0.003048 0.004328 -0.000603
6.70776 14.96023 5.84261 -0.010346 -0.045003 0.006490
4.73044 14.97300 2.27049 0.001274 0.000722 -0.009060
6.39610 4.51934 5.86057 0.002534 -0.000526 0.000332
4.48301 4.50663 2.33928 0.002813 0.001522 0.002237
6.59960 14.94446 0.48272 -0.002281 0.011127 0.003897
4.54281 15.12522 8.07061 0.015695 0.038792 -0.005918
6.39777 4.50071 0.44303 0.003803 0.000645 -0.001116
4.48191 4.53651 7.74184 0.002919 0.002729 0.000464
0.09370 15.04927 1.61469 0.001120 0.008127 -0.007950
7.15576 4.43822 6.51353 0.000785 -0.002737 -0.000027
1.40707 4.40302 1.68862 0.000917 0.000064 0.002055
2.01861 15.04936 1.15730 -0.006071 0.002747 0.003013
0.86654 15.84565 7.59732 0.095296 0.007541 -0.033021
7.15653 4.40731 1.09412 -0.000206 -0.001285 -0.001129
1.41404 4.45783 7.08991 0.000858 0.003638 0.000987
7.26578 15.76802 5.74039 0.009595 0.030492 0.021954
3.94416 15.08584 1.64629 0.012306 0.000101 -0.008018
3.32586 4.42652 6.50843 0.001656 0.006120 0.000354
5.24160 4.41548 1.68759 -0.000854 -0.002378 0.002137
5.83843 15.06229 1.14707 0.008816 -0.003849 0.003445
3.32482 4.41121 1.09691 0.000471 -0.002001 -0.000086
5.24297 4.44537 7.09141 0.001388 -0.001001 0.003187
3.33117 19.08803 7.10070 -0.027274 0.250861 -0.017132
3.37789 17.44366 7.01388 -0.018368 0.067167 -0.011447
6.00004 17.25695 7.78487 -0.042735 0.014136 0.010325
2.03549 17.31166 4.26542 -0.000512 0.033132 0.091533
4.19271 17.19135 9.60085 -0.004351 0.004321 -0.029891
1.07429 16.74378 6.33755 0.011771 -0.062853 0.054701
3.34876 20.07077 7.14576 -0.010593 -0.198553 0.016182
4.24295 16.70507 4.89688 -0.051028 -0.205248 -0.038997
-----------------------------------------------------------------------------------
total drift: 0.026342 -0.025165 0.046505
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9959420628 eV
energy without entropy= -445.9166818744 energy(sigma->0) = -445.96952200
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.173 1.797
6 0.714 0.919 0.153 1.786
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.890 0.454 1.940
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.917 0.059 1.700
16 0.719 0.903 0.153 1.775
17 0.709 0.907 0.186 1.802
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.719
26 0.706 0.925 0.185 1.817
27 0.715 0.903 0.152 1.770
28 0.727 0.939 0.059 1.726
29 0.707 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.719 0.906 0.154 1.779
37 0.707 0.904 0.176 1.787
38 0.727 0.921 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.950 0.479 2.058
43 1.244 2.954 0.006 4.204
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.954 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.200
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.965 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.131 0.006 0.000 0.138
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.008 2.077 0.006 3.091
75 1.475 3.748 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.228
78 1.471 3.740 0.003 5.214
79 1.471 3.740 0.006 5.218
80 1.475 3.731 0.004 5.210
--------------------------------------------------
tot 61.80 110.33 5.04 177.17
total amount of memory used by VASP MPI-rank0 810206. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9191. 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): 779.206
User time (sec): 777.342
System time (sec): 1.864
Elapsed time (sec): 779.234
Maximum memory used (kb): 1589720.
Average memory used (kb): N/A
Minor page faults: 168952
Major page faults: 0
Voluntary context switches: 8697