iterations/neb0_image06_iter28_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 14:27:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.38 19 2.38
2 0.849 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.857 0.541 0.437- 51 1.67 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.37 3 2.38
11 0.323 0.657 0.523- 43 1.59 76 1.59 78 1.61 74 1.74
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 0.309 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.850 0.537 0.949- 55 1.69 17 2.35 37 2.35 7 2.36
17 0.100 0.542 0.824- 48 1.63 16 2.35 36 2.36 20 2.42
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.39 17 2.42
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.38
24 0.599 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 0.540 0.433- 43 1.67 27 2.35 6 2.36 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.460 0.196- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 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 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.350 0.537 0.951- 47 1.69 37 2.35 28 2.35 17 2.36
37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.351 0.464 0.563- 40 2.37 20 2.37 23 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 0.601 0.465 0.691- 38 2.37 18 2.38 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.659 0.742- 75 1.58 77 1.58 56 1.61 74 1.77
43 0.355 0.595 0.518- 11 1.59 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.69
48 0.131 0.602 0.772- 63 0.99 17 1.63
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 0.859 0.593 0.532- 66 0.98 5 1.67
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.594 0.596 0.743- 42 1.61 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.061 0.624 0.716- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.437 0.751 0.652- 79 0.97
74 0.466 0.686 0.627- 80 1.64 11 1.74 42 1.77
75 0.798 0.679 0.720- 42 1.58
76 0.314 0.677 0.384- 11 1.59
77 0.546 0.681 0.873- 42 1.58
78 0.128 0.668 0.572- 11 1.61
79 0.433 0.789 0.664- 73 0.97
80 0.582 0.708 0.510- 74 1.64
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)
0.848949930 0.307554980 0.062915930
0.849448700 0.385214870 0.444369040
0.098866890 0.307298370 0.192519220
0.098849900 0.383428860 0.317683620
0.857277930 0.541481580 0.436869130
0.103003860 0.537498590 0.306836210
0.847741770 0.458854420 0.066291280
0.845314140 0.229660600 0.442056680
0.099365720 0.458524580 0.191775230
0.095131440 0.228906980 0.313949060
0.322751290 0.656744360 0.522584280
0.849369070 0.307929600 0.564944010
0.849323380 0.384252660 0.939118400
0.099097350 0.308768210 0.694045980
0.099941570 0.387053530 0.813001340
0.849959110 0.537221530 0.948856640
0.100228980 0.542361720 0.824197640
0.850819470 0.464088300 0.561599350
0.845362230 0.228896210 0.942521670
0.099802150 0.465555310 0.691324220
0.095464790 0.229941510 0.814978440
0.349014140 0.307539600 0.063031850
0.349552090 0.384918360 0.443582170
0.599039860 0.307701090 0.192541020
0.600043190 0.383663640 0.318194030
0.353646400 0.539895970 0.432733470
0.606805470 0.539637300 0.310418800
0.352319940 0.458844370 0.067867730
0.345150670 0.229400690 0.441894820
0.601283280 0.459822850 0.196219840
0.595284620 0.229245000 0.314001930
0.348693680 0.307682340 0.564797880
0.350284200 0.384356080 0.939725870
0.598965270 0.308274900 0.693338230
0.599704660 0.386354200 0.812235160
0.349573930 0.536799520 0.950850920
0.598258320 0.539496890 0.824670460
0.350504530 0.463608740 0.562797100
0.345388050 0.228891760 0.942691170
0.601079260 0.464686880 0.691494240
0.595306300 0.229613090 0.814864530
0.604431460 0.659443760 0.742213880
0.354836110 0.594903090 0.517902210
0.111963550 0.589870400 0.210780920
0.334350440 0.177964080 0.540712920
0.084032910 0.177153840 0.216002400
0.363823300 0.589137400 0.046415060
0.130915060 0.601843010 0.771664020
0.334188490 0.177287580 0.041035200
0.084389630 0.179196640 0.714249430
0.858636960 0.593063680 0.532441000
0.613968020 0.591013800 0.211923380
0.834138940 0.178303590 0.541086930
0.584423660 0.177531620 0.215932500
0.862059200 0.589801050 0.043898580
0.593600870 0.596033060 0.743353030
0.834304560 0.177311640 0.040912100
0.584224850 0.178716270 0.714564270
0.012581810 0.593588150 0.150093580
0.933324420 0.175121450 0.601314240
0.183036390 0.173718430 0.155843940
0.263147920 0.593598010 0.105628000
0.060982000 0.623987690 0.715522600
0.933258360 0.173856080 0.101127890
0.183858190 0.175618650 0.654376470
0.946323040 0.621067590 0.525139980
0.514116370 0.594152140 0.151158290
0.433401840 0.174678390 0.600984900
0.683364940 0.174036790 0.155733180
0.763276980 0.593837450 0.104435150
0.433212970 0.173916170 0.101203020
0.683560930 0.175373290 0.654483130
0.436768250 0.750597970 0.652263920
0.466330610 0.685732520 0.626764710
0.798010960 0.678793760 0.719843610
0.314397270 0.677065960 0.383632540
0.546446300 0.680966210 0.873163580
0.127583740 0.668206780 0.571988950
0.432720060 0.788650920 0.664286890
0.582083790 0.707625340 0.509786350
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)
0.84894993 0.30755498 0.06291593
0.84944870 0.38521487 0.44436904
0.09886689 0.30729837 0.19251922
0.09884990 0.38342886 0.31768362
0.85727793 0.54148158 0.43686913
0.10300386 0.53749859 0.30683621
0.84774177 0.45885442 0.06629128
0.84531414 0.22966060 0.44205668
0.09936572 0.45852458 0.19177523
0.09513144 0.22890698 0.31394906
0.32275129 0.65674436 0.52258428
0.84936907 0.30792960 0.56494401
0.84932338 0.38425266 0.93911840
0.09909735 0.30876821 0.69404598
0.09994157 0.38705353 0.81300134
0.84995911 0.53722153 0.94885664
0.10022898 0.54236172 0.82419764
0.85081947 0.46408830 0.56159935
0.84536223 0.22889621 0.94252167
0.09980215 0.46555531 0.69132422
0.09546479 0.22994151 0.81497844
0.34901414 0.30753960 0.06303185
0.34955209 0.38491836 0.44358217
0.59903986 0.30770109 0.19254102
0.60004319 0.38366364 0.31819403
0.35364640 0.53989597 0.43273347
0.60680547 0.53963730 0.31041880
0.35231994 0.45884437 0.06786773
0.34515067 0.22940069 0.44189482
0.60128328 0.45982285 0.19621984
0.59528462 0.22924500 0.31400193
0.34869368 0.30768234 0.56479788
0.35028420 0.38435608 0.93972587
0.59896527 0.30827490 0.69333823
0.59970466 0.38635420 0.81223516
0.34957393 0.53679952 0.95085092
0.59825832 0.53949689 0.82467046
0.35050453 0.46360874 0.56279710
0.34538805 0.22889176 0.94269117
0.60107926 0.46468688 0.69149424
0.59530630 0.22961309 0.81486453
0.60443146 0.65944376 0.74221388
0.35483611 0.59490309 0.51790221
0.11196355 0.58987040 0.21078092
0.33435044 0.17796408 0.54071292
0.08403291 0.17715384 0.21600240
0.36382330 0.58913740 0.04641506
0.13091506 0.60184301 0.77166402
0.33418849 0.17728758 0.04103520
0.08438963 0.17919664 0.71424943
0.85863696 0.59306368 0.53244100
0.61396802 0.59101380 0.21192338
0.83413894 0.17830359 0.54108693
0.58442366 0.17753162 0.21593250
0.86205920 0.58980105 0.04389858
0.59360087 0.59603306 0.74335303
0.83430456 0.17731164 0.04091210
0.58422485 0.17871627 0.71456427
0.01258181 0.59358815 0.15009358
0.93332442 0.17512145 0.60131424
0.18303639 0.17371843 0.15584394
0.26314792 0.59359801 0.10562800
0.06098200 0.62398769 0.71552260
0.93325836 0.17385608 0.10112789
0.18385819 0.17561865 0.65437647
0.94632304 0.62106759 0.52513998
0.51411637 0.59415214 0.15115829
0.43340184 0.17467839 0.60098490
0.68336494 0.17403679 0.15573318
0.76327698 0.59383745 0.10443515
0.43321297 0.17391617 0.10120302
0.68356093 0.17537329 0.65448313
0.43676825 0.75059797 0.65226392
0.46633061 0.68573252 0.62676471
0.79801096 0.67879376 0.71984361
0.31439727 0.67706596 0.38363254
0.54644630 0.68096621 0.87316358
0.12758374 0.66820678 0.57198895
0.43272006 0.78865092 0.66428689
0.58208379 0.70762534 0.50978635
position of ions in cartesian coordinates (Angst):
6.50558821 7.78919893 0.68183629
6.50941033 9.75602884 4.81574282
0.75762686 7.78269998 2.08638084
0.75749667 9.71079599 3.44281999
6.56940651 13.71367079 4.73446435
0.78932888 13.61279679 3.32526379
6.49632996 11.62103881 0.71841584
6.47772679 5.81643029 4.79068318
0.76144945 11.61268522 2.07831803
0.72900174 5.79734396 3.40234759
2.47327541 16.63283901 5.66338171
6.50880012 7.79868664 6.12244512
6.50844999 9.73165972 10.17747027
0.75939290 7.81992544 7.52155674
0.76586225 9.80259511 8.81070690
6.51332166 13.60577991 10.28300611
0.76806470 13.73596139 8.93204412
6.51991468 11.75359310 6.08619817
6.47809530 5.79707119 10.21435239
0.76479386 11.79074689 7.49206032
0.73155623 5.82354467 8.83213325
2.67453026 7.78880942 0.68309255
2.67865262 9.74851937 4.80721531
4.59050235 7.79289935 2.08661709
4.59819097 9.71674208 3.44835143
2.71002773 13.67351332 4.68964513
4.65001100 13.66696219 3.36408924
2.69986293 11.62078428 0.73550024
2.64492410 5.80984776 4.78892906
4.60769390 11.64556546 2.12648542
4.56172557 5.80590472 3.40292056
2.67207454 7.79242448 6.12086147
2.68426285 9.73427895 10.18405358
4.58993076 7.80743177 7.51388667
4.59559678 9.78488374 8.80240361
2.67881998 13.59509200 10.30461864
4.58451333 13.66340614 8.93716819
2.68595126 11.74144767 6.09917850
2.64674317 5.79695849 10.21618931
4.60613048 11.76875286 7.49390287
4.56189171 5.81522704 8.83089878
4.63181872 16.70120455 8.04356479
2.71914459 15.06663464 5.61264090
0.85798788 14.93917572 2.28428763
2.56216086 4.50715388 5.85984650
0.64395259 4.48663358 2.34087417
2.78801433 14.92061162 0.50301207
1.00321520 15.24239644 8.36272362
2.56091982 4.49002071 0.44470913
0.64668617 4.53836994 7.74050678
6.57982089 15.02004937 5.77020155
4.70489833 14.96813370 2.29666877
6.39209011 4.51575238 5.86389974
4.47849695 4.49620131 2.34011664
6.60604586 14.93741935 0.47574033
4.54882283 15.09525248 8.05591006
6.39335927 4.49063006 0.44337506
4.47697345 4.52620400 7.74391878
0.09641567 15.03333220 1.62660315
7.15215836 4.43516087 6.51659876
1.40262616 4.39962770 1.68892130
2.01652883 15.03358192 1.14471810
0.46731116 15.80323703 7.75430445
7.15165214 4.40311385 1.09594924
1.40892370 4.44775305 7.09164794
7.25176809 15.72928200 5.69107850
3.93972515 15.04761593 1.63814169
3.32120164 4.42393984 6.51302962
5.23669387 4.40769055 1.68772096
5.84906783 15.03964603 1.13179087
3.31975431 4.40463570 1.09676344
5.23819576 4.44153902 7.09280385
3.34699878 19.00979431 7.06875369
3.57353810 17.36699895 6.79241212
6.11523779 17.19126652 7.80113236
2.40925772 17.14750792 4.15752558
4.18747264 17.24628643 9.46270074
0.97768696 16.92313855 6.19879297
3.31597709 19.97353093 7.19904974
4.46056629 17.92146089 5.52468722
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2362
Maximum index for augmentation-charges 4210 (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) : 0.2095465E+04 (-0.1161184E+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 = 23403.36266930
-Hartree energ DENC = -37578.83093834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25123620
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00231151
eigenvalues EBANDS = -539.40311778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2095.46489077 eV
energy without entropy = 2095.46720228 energy(sigma->0) = 2095.46566127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2234502E+04 (-0.2147447E+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 = 23403.36266930
-Hartree energ DENC = -37578.83093834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25123620
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00589346
eigenvalues EBANDS = -2773.91362115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.03740763 eV
energy without entropy = -139.04330109 energy(sigma->0) = -139.03937212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3224923E+03 (-0.3191511E+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 = 23403.36266930
-Hartree energ DENC = -37578.83093834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25123620
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01268641
eigenvalues EBANDS = -3096.41276282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.52975635 eV
energy without entropy = -461.54244276 energy(sigma->0) = -461.53398515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1295559E+02 (-0.1284458E+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 = 23403.36266930
-Hartree energ DENC = -37578.83093834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25123620
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02815758
eigenvalues EBANDS = -3109.32750981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.48534733 eV
energy without entropy = -474.45718975 energy(sigma->0) = -474.47596147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4404440E+00 (-0.4393034E+00)
number of electron 325.9999831 magnetization
augmentation part 11.9010411 magnetization
Broyden mixing:
rms(total) = 0.42234E+01 rms(broyden)= 0.42196E+01
rms(prec ) = 0.43804E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -37578.83093834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25123620
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02711409
eigenvalues EBANDS = -3109.76899726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.92579129 eV
energy without entropy = -474.89867720 energy(sigma->0) = -474.91675326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2920111E+02 (-0.1287256E+02)
number of electron 325.9999846 magnetization
augmentation part 9.4643216 magnetization
Broyden mixing:
rms(total) = 0.25217E+01 rms(broyden)= 0.25207E+01
rms(prec ) = 0.25510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0529
1.0529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -37974.18867861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40893511
PAW double counting = 19934.43907891 -19265.09744021
entropy T*S EENTRO = 0.00440833
eigenvalues EBANDS = -2704.53552597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72467893 eV
energy without entropy = -445.72908726 energy(sigma->0) = -445.72614838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.7022540E-01 (-0.1674565E+01)
number of electron 325.9999847 magnetization
augmentation part 8.8847543 magnetization
Broyden mixing:
rms(total) = 0.10770E+01 rms(broyden)= 0.10768E+01
rms(prec ) = 0.11038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
1.1870 1.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38038.08368033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.89949246
PAW double counting = 28220.98905543 -27551.64524464
entropy T*S EENTRO = 0.01439558
eigenvalues EBANDS = -2646.07301555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65445354 eV
energy without entropy = -445.66884912 energy(sigma->0) = -445.65925206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3205652E+00 (-0.3983176E+00)
number of electron 325.9999849 magnetization
augmentation part 9.3120688 magnetization
Broyden mixing:
rms(total) = 0.60975E+00 rms(broyden)= 0.60839E+00
rms(prec ) = 0.66185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
1.6632 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38050.06578301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.58185766
PAW double counting = 31553.84983908 -30884.11733069
entropy T*S EENTRO = -0.04838848
eigenvalues EBANDS = -2635.77862645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33388838 eV
energy without entropy = -445.28549990 energy(sigma->0) = -445.31775889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1383066E+00 (-0.6792809E+00)
number of electron 325.9999846 magnetization
augmentation part 9.1673619 magnetization
Broyden mixing:
rms(total) = 0.38874E+00 rms(broyden)= 0.38713E+00
rms(prec ) = 0.41151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.3589 1.0017 1.0017 0.4721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38079.74819696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.38608965
PAW double counting = 33213.07756950 -32543.70977093
entropy T*S EENTRO = 0.00334278
eigenvalues EBANDS = -2608.72577255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47219500 eV
energy without entropy = -445.47553777 energy(sigma->0) = -445.47330926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6651190E-01 (-0.7824471E-01)
number of electron 325.9999847 magnetization
augmentation part 9.1193074 magnetization
Broyden mixing:
rms(total) = 0.27779E+00 rms(broyden)= 0.27773E+00
rms(prec ) = 0.30454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
2.3631 1.0500 1.0500 0.6857 0.6857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38105.51047324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69903679
PAW double counting = 35041.38133045 -34372.15000136
entropy T*S EENTRO = 0.00332540
eigenvalues EBANDS = -2585.07344466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40568310 eV
energy without entropy = -445.40900850 energy(sigma->0) = -445.40679156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.1844786E+00 (-0.3024631E-01)
number of electron 325.9999847 magnetization
augmentation part 9.1280242 magnetization
Broyden mixing:
rms(total) = 0.16268E+00 rms(broyden)= 0.16264E+00
rms(prec ) = 0.18481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
2.4633 1.1291 1.1291 0.8636 0.8636 0.5413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38104.55065893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61778086
PAW double counting = 34965.33136318 -34295.90385567
entropy T*S EENTRO = 0.00394511
eigenvalues EBANDS = -2585.96432257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22120450 eV
energy without entropy = -445.22514961 energy(sigma->0) = -445.22251953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.7700801E-01 (-0.1572547E-01)
number of electron 325.9999846 magnetization
augmentation part 9.1348395 magnetization
Broyden mixing:
rms(total) = 0.11243E+00 rms(broyden)= 0.11239E+00
rms(prec ) = 0.13106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
2.4743 1.0142 1.0142 1.1147 1.1147 0.6905 0.6905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38106.08725847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68401785
PAW double counting = 34966.86890622 -34297.34985851
entropy T*S EENTRO = 0.01938568
eigenvalues EBANDS = -2584.52393276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.14419649 eV
energy without entropy = -445.16358216 energy(sigma->0) = -445.15065838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2038849E-01 (-0.4384140E-02)
number of electron 325.9999847 magnetization
augmentation part 9.1885493 magnetization
Broyden mixing:
rms(total) = 0.39529E-01 rms(broyden)= 0.38304E-01
rms(prec ) = 0.41361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.5433 1.4613 1.1083 1.1083 1.0867 1.0867 0.5873 0.5873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38107.21486481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68118926
PAW double counting = 34927.30404422 -34257.73427559
entropy T*S EENTRO = -0.02080032
eigenvalues EBANDS = -2583.38364426
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12380800 eV
energy without entropy = -445.10300767 energy(sigma->0) = -445.11687455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6520596E-02 (-0.1857830E-02)
number of electron 325.9999847 magnetization
augmentation part 9.1960534 magnetization
Broyden mixing:
rms(total) = 0.37714E-01 rms(broyden)= 0.37590E-01
rms(prec ) = 0.41444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
2.6051 2.0425 1.0848 1.0848 1.0746 1.0746 0.7071 0.6626 0.6626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38109.94590057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84547700
PAW double counting = 34940.32435960 -34270.75341675
entropy T*S EENTRO = -0.02310325
eigenvalues EBANDS = -2580.82228813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13032859 eV
energy without entropy = -445.10722535 energy(sigma->0) = -445.12262751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1314719E-02 (-0.2681345E-03)
number of electron 325.9999847 magnetization
augmentation part 9.1925698 magnetization
Broyden mixing:
rms(total) = 0.25060E-01 rms(broyden)= 0.25057E-01
rms(prec ) = 0.28556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
2.5565 2.4093 1.1933 1.1933 1.0610 1.0610 0.8850 0.8850 0.6294 0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38111.10771207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90358073
PAW double counting = 34942.38355323 -34272.81200270
entropy T*S EENTRO = -0.02230632
eigenvalues EBANDS = -2579.72129970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13164331 eV
energy without entropy = -445.10933699 energy(sigma->0) = -445.12420787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1239723E-02 (-0.1435703E-03)
number of electron 325.9999847 magnetization
augmentation part 9.1873656 magnetization
Broyden mixing:
rms(total) = 0.60643E-02 rms(broyden)= 0.57897E-02
rms(prec ) = 0.78527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
2.9724 2.5536 1.1842 1.1842 1.0852 1.0852 0.9614 0.9614 0.8365 0.6321
0.6321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38111.57372220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92778935
PAW double counting = 34931.64961077 -34262.08212702
entropy T*S EENTRO = -0.01782152
eigenvalues EBANDS = -2579.28115593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13288303 eV
energy without entropy = -445.11506152 energy(sigma->0) = -445.12694253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1984307E-02 (-0.6852991E-04)
number of electron 325.9999847 magnetization
augmentation part 9.1910336 magnetization
Broyden mixing:
rms(total) = 0.15128E-01 rms(broyden)= 0.15090E-01
rms(prec ) = 0.17830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
2.9397 2.4240 1.3327 1.3327 1.0799 1.0799 1.1215 1.1215 0.6261 0.6261
0.7559 0.7559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38112.23736802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95708251
PAW double counting = 34932.38999309 -34262.82890713
entropy T*S EENTRO = -0.02135601
eigenvalues EBANDS = -2578.63885528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13486734 eV
energy without entropy = -445.11351133 energy(sigma->0) = -445.12774867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.6205111E-03 (-0.2502715E-04)
number of electron 325.9999847 magnetization
augmentation part 9.1844556 magnetization
Broyden mixing:
rms(total) = 0.52471E-02 rms(broyden)= 0.50434E-02
rms(prec ) = 0.64021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
3.3357 2.5101 1.8209 1.2333 1.2333 1.0242 1.0242 0.9575 0.9575 0.7263
0.7263 0.6247 0.6247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38112.29656776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97039310
PAW double counting = 34938.56051630 -34269.00297137
entropy T*S EENTRO = -0.01729200
eigenvalues EBANDS = -2578.59410962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13548785 eV
energy without entropy = -445.11819585 energy(sigma->0) = -445.12972385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1917626E-02 (-0.3474440E-04)
number of electron 325.9999847 magnetization
augmentation part 9.1861714 magnetization
Broyden mixing:
rms(total) = 0.37187E-02 rms(broyden)= 0.37009E-02
rms(prec ) = 0.45753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
3.2764 2.5694 2.3439 1.2497 1.2497 0.9994 0.9994 1.0585 1.0585 0.7984
0.7984 0.6313 0.6313 0.7027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38112.48191225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97682424
PAW double counting = 34936.29212267 -34266.73838151
entropy T*S EENTRO = -0.01891692
eigenvalues EBANDS = -2578.41168521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13740548 eV
energy without entropy = -445.11848856 energy(sigma->0) = -445.13109984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8196256E-03 (-0.2387679E-04)
number of electron 325.9999847 magnetization
augmentation part 9.1873483 magnetization
Broyden mixing:
rms(total) = 0.18148E-02 rms(broyden)= 0.18100E-02
rms(prec ) = 0.24121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
3.8074 2.6706 2.4853 1.2466 1.2466 1.0482 1.0482 1.1671 1.1671 0.9000
0.7882 0.7882 0.6312 0.6312 0.6288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38112.28240312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96839294
PAW double counting = 34932.94758417 -34263.39294376
entropy T*S EENTRO = -0.01851559
eigenvalues EBANDS = -2578.60488325
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13822510 eV
energy without entropy = -445.11970952 energy(sigma->0) = -445.13205324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6225951E-03 (-0.1234941E-04)
number of electron 325.9999847 magnetization
augmentation part 9.1888856 magnetization
Broyden mixing:
rms(total) = 0.54451E-02 rms(broyden)= 0.54371E-02
rms(prec ) = 0.63185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4139
4.8299 2.9182 2.4587 1.2299 1.2299 1.1884 1.1884 1.1088 1.1088 0.9594
0.9594 0.7607 0.7607 0.6363 0.6363 0.6495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38112.16971007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96640915
PAW double counting = 34932.94929789 -34263.39268321
entropy T*S EENTRO = -0.01930526
eigenvalues EBANDS = -2578.71739971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13884770 eV
energy without entropy = -445.11954244 energy(sigma->0) = -445.13241261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1792681E-03 (-0.3227576E-05)
number of electron 325.9999847 magnetization
augmentation part 9.1865418 magnetization
Broyden mixing:
rms(total) = 0.19402E-02 rms(broyden)= 0.18736E-02
rms(prec ) = 0.20626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
5.9713 2.8631 2.4917 1.7842 1.1950 1.1950 1.0248 1.0248 1.2017 1.2017
1.1097 0.8644 0.7991 0.7991 0.6344 0.6344 0.5991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38112.10014618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96908743
PAW double counting = 34935.68518250 -34266.12879899
entropy T*S EENTRO = -0.01784993
eigenvalues EBANDS = -2578.79104530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13902697 eV
energy without entropy = -445.12117704 energy(sigma->0) = -445.13307699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1476183E-03 (-0.7293815E-05)
number of electron 325.9999847 magnetization
augmentation part 9.1861158 magnetization
Broyden mixing:
rms(total) = 0.74570E-03 rms(broyden)= 0.74391E-03
rms(prec ) = 0.81939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
6.4623 2.8956 2.4817 1.9997 1.1869 1.1869 1.0214 1.0214 1.1173 1.1173
1.1051 0.8067 0.8067 0.8617 0.8617 0.6337 0.6337 0.5960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38112.02140328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97056153
PAW double counting = 34937.68925111 -34268.13214013
entropy T*S EENTRO = -0.01811546
eigenvalues EBANDS = -2578.87187187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13917458 eV
energy without entropy = -445.12105913 energy(sigma->0) = -445.13313610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.3352383E-04 (-0.9659568E-06)
number of electron 325.9999847 magnetization
augmentation part 9.1868602 magnetization
Broyden mixing:
rms(total) = 0.16604E-02 rms(broyden)= 0.16549E-02
rms(prec ) = 0.19207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
6.5317 2.8176 2.3825 2.3825 1.0651 1.0651 1.1642 1.1642 1.1237 1.1237
1.1378 1.1378 0.8613 0.8613 0.7929 0.7929 0.6357 0.6357 0.6046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38111.95240489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96841697
PAW double counting = 34936.59598045 -34267.03808024
entropy T*S EENTRO = -0.01848545
eigenvalues EBANDS = -2578.93917846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13920811 eV
energy without entropy = -445.12072266 energy(sigma->0) = -445.13304629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2061949E-04 (-0.5312198E-06)
number of electron 325.9999847 magnetization
augmentation part 9.1864905 magnetization
Broyden mixing:
rms(total) = 0.43050E-03 rms(broyden)= 0.42058E-03
rms(prec ) = 0.48433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
7.0544 2.7489 2.7489 2.5004 1.3583 1.3583 1.1366 1.1366 1.0949 1.0949
1.1202 1.1202 0.9096 0.9096 0.8198 0.8198 0.8340 0.6356 0.6356 0.6047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38111.89630846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96844259
PAW double counting = 34936.61437520 -34267.05665350
entropy T*S EENTRO = -0.01817470
eigenvalues EBANDS = -2578.99545336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13922873 eV
energy without entropy = -445.12105403 energy(sigma->0) = -445.13317050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2671805E-04 (-0.4906652E-06)
number of electron 325.9999847 magnetization
augmentation part 9.1862112 magnetization
Broyden mixing:
rms(total) = 0.48204E-03 rms(broyden)= 0.47516E-03
rms(prec ) = 0.54426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
7.2758 2.8877 2.8877 2.3823 1.5703 1.5703 1.2018 1.2018 1.0531 1.0531
1.0300 1.0300 1.0744 1.0744 0.8350 0.8350 0.7748 0.7748 0.6358 0.6358
0.6061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38111.82120854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96788284
PAW double counting = 34936.82003975 -34267.26261470
entropy T*S EENTRO = -0.01801151
eigenvalues EBANDS = -2579.06988679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13925545 eV
energy without entropy = -445.12124394 energy(sigma->0) = -445.13325161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1020868E-04 (-0.1257309E-06)
number of electron 325.9999847 magnetization
augmentation part 9.1865189 magnetization
Broyden mixing:
rms(total) = 0.51671E-03 rms(broyden)= 0.51270E-03
rms(prec ) = 0.59415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
7.5375 2.9915 2.9915 2.5469 2.1547 1.1125 1.1125 1.2152 1.2152 1.4099
1.0338 1.0338 1.0862 1.0862 0.8890 0.8890 0.8578 0.7908 0.7908 0.6352
0.6352 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38111.78827289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96717476
PAW double counting = 34936.37765680 -34266.82003408
entropy T*S EENTRO = -0.01822264
eigenvalues EBANDS = -2579.10211111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13926565 eV
energy without entropy = -445.12104301 energy(sigma->0) = -445.13319144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.9952175E-05 (-0.1430237E-06)
number of electron 325.9999847 magnetization
augmentation part 9.1865189 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23403.36266930
-Hartree energ DENC = -38111.74605800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96645246
PAW double counting = 34936.00064082 -34266.44270061
entropy T*S EENTRO = -0.01825732
eigenvalues EBANDS = -2579.14389646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13927561 eV
energy without entropy = -445.12101829 energy(sigma->0) = -445.13318983
--------------------------------------------------------------------------------------------------------
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)
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6 -89.6397 7 -89.2822 8 -89.7470 9 -89.2901 10 -89.7403
11 -91.4130 12 -89.3603 13 -89.4039 14 -89.3787 15 -89.4720
16 -89.5693 17 -89.6158 18 -89.3890 19 -89.7345 20 -89.4166
21 -89.7466 22 -89.3849 23 -89.4503 24 -89.3876 25 -89.3897
26 -89.8645 27 -89.6352 28 -89.2455 29 -89.7533 30 -89.2880
31 -89.7418 32 -89.3707 33 -89.4043 34 -89.3704 35 -89.4530
36 -89.5207 37 -89.8194 38 -89.4463 39 -89.7342 40 -89.4489
41 -89.7462 42 -91.2556 43 -76.9599 44 -76.4925 45 -76.5615
46 -76.5595 47 -76.4068 48 -76.4844 49 -76.5594 50 -76.5634
51 -76.4768 52 -76.4639 53 -76.5529 54 -76.5580 55 -76.4882
56 -76.7928 57 -76.5601 58 -76.5563 59 -39.7003 60 -39.8702
61 -39.8993 62 -39.6337 63 -40.3863 64 -39.8963 65 -39.8754
66 -40.5094 67 -39.6191 68 -39.8810 69 -39.8962 70 -39.7269
71 -39.8984 72 -39.8678 73 -38.8946 74 -70.7681 75 -81.5011
76 -81.1998 77 -81.2446 78 -81.9671 79 -78.7528 80 -81.1129
E-fermi : -0.2218 XC(G=0): -5.5286 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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200 3.4814 -0.00000
201 3.5321 -0.00000
202 3.5727 -0.00000
203 3.6211 -0.00000
204 3.6288 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.2288 2.00000
2 -25.8907 2.00000
3 -25.3465 2.00000
4 -25.3038 2.00000
5 -24.5920 2.00000
6 -23.0544 2.00000
7 -21.1409 2.00000
8 -21.1379 2.00000
9 -21.1324 2.00000
10 -21.1240 2.00000
11 -21.1070 2.00000
12 -21.1046 2.00000
13 -21.0731 2.00000
14 -20.8353 2.00000
15 -20.7754 2.00000
16 -20.6992 2.00000
17 -20.4473 2.00000
18 -20.4442 2.00000
19 -20.4088 2.00000
20 -20.4047 2.00000
21 -20.3101 2.00000
22 -20.2581 2.00000
23 -16.6228 2.00000
24 -11.4276 2.00000
25 -11.4059 2.00000
26 -11.0506 2.00000
27 -10.9019 2.00000
28 -10.8195 2.00000
29 -10.5657 2.00000
30 -10.4576 2.00000
31 -10.4375 2.00000
32 -10.3995 2.00000
33 -10.3276 2.00000
34 -10.2731 2.00000
35 -10.1975 2.00000
36 -10.0708 2.00000
37 -9.9301 2.00000
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39 -9.8838 2.00000
40 -9.7256 2.00000
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42 -9.4192 2.00000
43 -9.2694 2.00000
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66 -7.1010 2.00000
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69 -7.0423 2.00000
70 -7.0020 2.00000
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74 -6.4056 2.00000
75 -6.3462 2.00000
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80 -6.0104 2.00000
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91 -5.2998 2.00000
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95 -5.0486 2.00000
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98 -4.9631 2.00000
99 -4.9498 2.00000
100 -4.9034 2.00000
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102 -4.8217 2.00000
103 -4.7754 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 -25.3463 2.00000
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5 -24.5920 2.00000
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k-point 4 : 0.5000 0.0000 0.5000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29509.34866-35036.25415 28930.20250 138.50418 -34.01911 -10.60311
Hartree 33944.95673-28750.14186 32916.74936 62.84603 -8.26766 17.36113
E(xc) -1328.70640 -1329.80430 -1327.48548 0.29921 -0.09778 -0.07068
Local -67719.92701 59520.63902-66067.39704 -195.28469 30.44912 -19.07289
n-local 899.71613 906.44951 907.88656 1.02838 -2.06377 -0.43164
augment -23.75462 -19.69628 -24.45530 -0.81461 1.22455 2.28978
Kinetic 4573.49625 4548.25318 4497.71740 -6.93007 13.32592 8.86494
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3136137 -15.9982189 -22.2253400 -0.3515690 0.5512744 -1.6624658
in kB -0.2388975 -12.1867584 -16.9303126 -0.2678102 0.4199373 -1.2663953
external PRESSURE = -9.7853228 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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length of vectors
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-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.818E+00 0.466E+01 -.694E-06 0.877E-03 -.819E-05
0.107E+02 -.550E+02 -.395E+01 -.106E+02 0.484E+02 0.314E+01 -.206E+00 0.717E+01 0.974E+00 -.866E-03 0.265E-02 0.112E-02
0.591E+02 -.499E+03 -.904E+02 -.675E+02 0.508E+03 0.100E+03 0.893E+01 -.866E+01 -.106E+02 -.793E-02 -.508E-02 0.891E-02
-.222E+03 -.783E+03 -.897E+02 0.267E+03 0.800E+03 0.824E+02 -.451E+02 -.165E+02 0.713E+01 0.836E-02 -.665E-02 0.701E-02
0.528E+02 -.786E+03 0.358E+03 -.544E+02 0.802E+03 -.405E+03 0.167E+01 -.159E+02 0.468E+02 -.651E-02 -.744E-02 -.963E-02
0.576E+02 -.796E+03 -.336E+03 -.715E+02 0.814E+03 0.381E+03 0.137E+02 -.172E+02 -.447E+02 0.248E-02 -.480E-02 0.109E-01
0.184E+03 -.758E+03 -.252E+01 -.223E+03 0.771E+03 0.165E+02 0.385E+02 -.130E+02 -.139E+02 -.776E-02 -.754E-02 -.246E-02
0.411E+02 -.847E+03 -.641E+02 -.425E+02 0.896E+03 0.704E+02 0.141E+01 -.489E+02 -.636E+01 -.219E-02 0.115E-01 0.358E-02
-.213E+03 -.843E+03 0.286E+03 0.229E+03 0.856E+03 -.305E+03 -.162E+02 -.132E+02 0.197E+02 0.144E-01 0.779E-02 -.228E-01
-----------------------------------------------------------------------------------------------
-.741E+02 0.349E+02 0.319E+02 0.853E-13 0.909E-12 0.114E-12 0.742E+02 -.348E+02 -.318E+02 -.329E-02 -.147E+00 -.690E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50559 7.78920 0.68184 0.000177 0.003822 0.035893
6.50941 9.75603 4.81574 0.008980 -0.005753 -0.045990
0.75763 7.78270 2.08638 0.002216 0.008560 -0.031307
0.75750 9.71080 3.44282 0.006633 0.009280 0.047550
6.56941 13.71367 4.73446 -0.030656 -0.133694 -0.091507
0.78933 13.61280 3.32526 0.025051 0.039756 0.066708
6.49633 11.62104 0.71842 0.064058 0.007919 0.023255
6.47773 5.81643 4.79068 -0.001698 0.013051 -0.026094
0.76145 11.61269 2.07832 0.023051 0.006813 -0.027049
0.72900 5.79734 3.40235 0.000684 0.012148 0.026530
2.47328 16.63284 5.66338 -0.001735 0.440580 -0.390642
6.50880 7.79869 6.12245 -0.001767 0.003867 0.037650
6.50845 9.73166 10.17747 -0.003111 -0.020926 -0.062437
0.75939 7.81993 7.52156 0.003575 0.004773 -0.043673
0.76586 9.80260 8.81071 0.005346 0.039503 0.055597
6.51332 13.60578 10.28301 0.041932 0.015988 -0.110421
0.76806 13.73596 8.93204 -0.010260 -0.818755 0.403775
6.51991 11.75359 6.08620 0.009463 -0.019231 0.110445
6.47810 5.79707 10.21435 -0.003654 0.012904 -0.026310
0.76479 11.79075 7.49206 -0.004202 0.128263 0.002623
0.73156 5.82354 8.83213 0.000909 0.004119 0.036354
2.67453 7.78881 0.68309 0.002923 0.007934 0.035721
2.67865 9.74852 4.80722 -0.011426 0.056234 -0.042215
4.59050 7.79290 2.08662 0.000589 -0.010746 -0.036393
4.59819 9.71674 3.44835 -0.005580 0.006758 0.046804
2.71003 13.67351 4.68965 0.009523 -0.259290 -0.164037
4.65001 13.66696 3.36409 0.006245 -0.023052 0.009828
2.69986 11.62078 0.73550 -0.030545 -0.029097 0.057870
2.64492 5.80985 4.78893 0.001397 0.016661 -0.033568
4.60769 11.64557 2.12649 -0.007159 -0.016451 -0.092106
4.56173 5.80590 3.40292 0.002631 0.011744 0.028897
2.67207 7.79242 6.12086 0.003781 0.029627 0.038161
2.68426 9.73428 10.18405 0.000935 -0.002572 -0.057471
4.58993 7.80743 7.51389 0.002860 0.003166 -0.038070
4.59560 9.78488 8.80240 -0.005927 -0.012691 0.082679
2.67882 13.59509 10.30462 -0.053009 -0.044227 -0.033893
4.58451 13.66341 8.93717 -0.040136 0.126044 -0.031436
2.68595 11.74145 6.09918 -0.020091 0.092952 0.082962
2.64674 5.79696 10.21619 0.002943 0.010244 -0.028703
4.60613 11.76875 7.49390 -0.018205 -0.027564 -0.108810
4.56189 5.81523 8.83090 -0.001510 0.010528 0.032518
4.63182 16.70120 8.04356 -0.180167 -0.311299 -0.206367
2.71914 15.06663 5.61264 0.002263 -0.940495 0.140025
0.85799 14.93918 2.28429 -0.007544 0.012204 0.027174
2.56216 4.50715 5.85985 0.000748 -0.006831 0.006839
0.64395 4.48663 2.34087 0.001215 -0.014906 -0.003939
2.78801 14.92061 0.50301 0.023569 0.025536 0.002061
1.00322 15.24240 8.36272 0.014069 1.073497 -0.798456
2.56092 4.49002 0.44471 0.000874 -0.013222 0.004825
0.64669 4.53837 7.74051 0.000306 -0.015158 -0.004040
6.57982 15.02005 5.77020 0.095159 0.142604 0.067755
4.70490 14.96813 2.29667 0.033926 0.023285 0.029288
6.39209 4.51575 5.86390 -0.000742 -0.016286 0.004397
4.47850 4.49620 2.34012 -0.000015 -0.013778 -0.005034
6.60605 14.93742 0.47574 0.035018 0.059779 -0.018249
4.54882 15.09525 8.05591 -0.007679 -0.252631 0.049669
6.39336 4.49063 0.44338 0.002417 -0.012170 0.003260
4.47697 4.52620 7.74392 0.001891 -0.015463 -0.005631
0.09642 15.03333 1.62660 -0.014392 -0.029537 0.003656
7.15216 4.43516 6.51660 0.005110 0.006977 0.004242
1.40263 4.39963 1.68892 0.003221 0.006576 -0.004188
2.01653 15.03358 1.14472 0.008128 0.004601 0.008573
0.46731 15.80324 7.75430 0.085570 -0.524317 0.511031
7.15165 4.40311 1.09595 0.002328 0.005758 0.002116
1.40892 4.44775 7.09165 0.004170 0.005256 -0.005221
7.25177 15.72928 5.69108 -0.235655 -0.105007 -0.146422
3.93973 15.04762 1.63814 -0.034761 -0.030893 0.023439
3.32120 4.42394 6.51303 0.006831 0.009798 0.003694
5.23669 4.40769 1.68772 0.002924 0.008708 -0.003095
5.84907 15.03965 1.13179 -0.092180 0.026530 0.076270
3.31975 4.40464 1.09676 0.001905 0.006191 0.003988
5.23820 4.44154 7.09280 0.004702 0.003707 -0.004619
3.34700 19.00979 7.06875 -0.108030 0.607349 0.162971
3.57354 17.36700 6.79241 0.466137 0.565246 -0.794562
6.11524 17.19127 7.80113 0.265374 0.181040 -0.149031
2.40926 17.14751 4.15753 0.044419 0.276583 0.241565
4.18747 17.24629 9.46270 -0.205407 0.235957 0.011326
0.97769 16.92314 6.19879 -0.141832 0.100472 0.091202
3.31598 19.97353 7.19905 -0.048904 -0.280388 0.012549
4.46057 17.92146 5.52469 -0.010199 -0.504463 0.917246
-----------------------------------------------------------------------------------
total drift: 0.040612 -0.000314 0.044581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.1392756071 eV
energy without entropy= -445.1210182907 energy(sigma->0) = -445.13318983
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.706
2 0.723 0.930 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.924 0.159 1.787
6 0.707 0.929 0.151 1.787
7 0.724 0.942 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.724 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.958 0.495 2.081
12 0.724 0.928 0.057 1.710
13 0.722 0.932 0.062 1.716
14 0.725 0.925 0.057 1.706
15 0.723 0.919 0.060 1.702
16 0.710 0.931 0.151 1.791
17 0.704 0.929 0.176 1.809
18 0.724 0.925 0.056 1.705
19 0.706 0.918 0.148 1.772
20 0.724 0.914 0.055 1.693
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.926 0.057 1.707
25 0.723 0.935 0.063 1.720
26 0.706 0.914 0.155 1.775
27 0.708 0.926 0.151 1.785
28 0.724 0.944 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.724 0.940 0.059 1.724
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.722 0.930 0.062 1.714
34 0.724 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.709 0.933 0.151 1.793
37 0.706 0.911 0.152 1.768
38 0.723 0.921 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.723 0.922 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.625 0.959 0.498 2.082
43 1.237 2.987 0.006 4.229
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 2.936 0.009 4.192
48 1.241 2.956 0.009 4.206
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.245 2.939 0.010 4.194
52 1.247 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.193
56 1.236 2.971 0.005 4.212
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 0.145 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.154
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 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.135 0.007 0.000 0.143
74 1.010 2.021 0.011 3.042
75 1.474 3.756 0.006 5.235
76 1.476 3.747 0.006 5.229
77 1.476 3.749 0.006 5.230
78 1.472 3.758 0.005 5.236
79 1.471 3.743 0.007 5.222
80 1.500 3.597 0.005 5.101
--------------------------------------------------
tot 61.81 110.44 5.03 177.27
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 784.402
User time (sec): 782.643
System time (sec): 1.760
Elapsed time (sec): 784.476
Maximum memory used (kb): 1593476.
Average memory used (kb): N/A
Minor page faults: 174464
Major page faults: 0
Voluntary context switches: 8568