iterations/neb0_image03_iter29_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 14:41:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.849 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.658 0.528- 76 1.61 78 1.62 43 1.62 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.64 16 2.36 36 2.37 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.354 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.39
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.597 0.540 0.823- 56 1.63 36 2.36 16 2.37 40 2.39
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.742- 77 1.60 75 1.62 56 1.64 74 1.67
43 0.358 0.594 0.520- 11 1.62 26 1.63
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.98 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 37 1.63 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.036 0.624 0.730- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.523- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.450 0.727 0.644- 74 1.11
74 0.455 0.683 0.641- 73 1.11 11 1.67 42 1.67
75 0.802 0.675 0.721- 42 1.62
76 0.363 0.679 0.391- 11 1.61
77 0.557 0.681 0.879- 42 1.60
78 0.127 0.668 0.553- 11 1.62
79 0.442 0.786 0.653-
80 0.572 0.764 0.523-
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)
0.848348070 0.307121210 0.062991180
0.848715150 0.385136620 0.444556330
0.098286130 0.307010890 0.192935000
0.098484630 0.383133400 0.317913350
0.855888850 0.541392520 0.436441850
0.103656100 0.537387810 0.307540160
0.848557870 0.458297450 0.065643070
0.844882380 0.229303190 0.442121580
0.099359380 0.458300000 0.192782400
0.094762990 0.228572150 0.313986330
0.332761610 0.657645920 0.528383890
0.848721500 0.307671420 0.564537550
0.849099350 0.383635530 0.938962170
0.098614400 0.308100720 0.693806980
0.099443440 0.386179920 0.812555510
0.848700420 0.537078800 0.949326060
0.098918950 0.541632530 0.823107460
0.850093630 0.464020340 0.561833110
0.844936420 0.228511990 0.942650870
0.099118590 0.464864350 0.692678870
0.094965070 0.229408660 0.814899380
0.348321660 0.307098320 0.063045970
0.349046590 0.384855850 0.444044860
0.598370380 0.307138200 0.192865260
0.599227420 0.383200690 0.317893310
0.354315480 0.540626800 0.434964920
0.605763630 0.538528860 0.309021270
0.350706410 0.458264030 0.066653580
0.344862380 0.229064560 0.441983040
0.600505310 0.458943700 0.194880080
0.594910170 0.228689620 0.313953570
0.348370050 0.307427310 0.564459190
0.349542980 0.383713290 0.939433370
0.598521410 0.307866330 0.693434140
0.599269840 0.385838030 0.812284310
0.348931680 0.536733720 0.950696060
0.597322710 0.540293890 0.822527340
0.349746500 0.463629320 0.562605020
0.344867280 0.228495720 0.942764720
0.600147730 0.464322210 0.692409010
0.594846840 0.229254940 0.814907150
0.599047180 0.659649430 0.742488810
0.357985480 0.594050290 0.519580200
0.111899130 0.589559070 0.211393380
0.333859510 0.177818980 0.541188040
0.083598760 0.176912210 0.215925250
0.362230780 0.588775880 0.046552060
0.126309950 0.598678510 0.753873640
0.333704170 0.176953820 0.041135730
0.083901190 0.178601050 0.714498880
0.852702430 0.594369380 0.525674850
0.614356890 0.589783460 0.210739280
0.833739880 0.178114350 0.541499280
0.583896840 0.177046430 0.215845590
0.862077720 0.589411050 0.044534390
0.593868900 0.595008720 0.742550660
0.833855010 0.176990270 0.041077430
0.583756230 0.178372600 0.714693180
0.012077270 0.593553420 0.151160560
0.933053130 0.174753050 0.601628450
0.182696140 0.173339820 0.155848530
0.262097620 0.593588330 0.106233050
0.035727880 0.623998190 0.730251990
0.932868170 0.173445820 0.101255170
0.183379400 0.175024610 0.654594500
0.944375910 0.621431140 0.522616360
0.513435830 0.593883430 0.151270620
0.433052810 0.174430150 0.601373620
0.682908380 0.173469720 0.155689080
0.762464630 0.593821330 0.104863380
0.432801010 0.173416710 0.101226470
0.683181140 0.174932160 0.654675130
0.450070620 0.726951340 0.643659810
0.454626330 0.683337250 0.640986440
0.801837090 0.674688010 0.721345790
0.362992150 0.678994490 0.390502080
0.557102130 0.680552580 0.878636390
0.127109370 0.668322400 0.553238300
0.441619270 0.786149860 0.652838840
0.571864970 0.763864200 0.522626830
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)
0.84834807 0.30712121 0.06299118
0.84871515 0.38513662 0.44455633
0.09828613 0.30701089 0.19293500
0.09848463 0.38313340 0.31791335
0.85588885 0.54139252 0.43644185
0.10365610 0.53738781 0.30754016
0.84855787 0.45829745 0.06564307
0.84488238 0.22930319 0.44212158
0.09935938 0.45830000 0.19278240
0.09476299 0.22857215 0.31398633
0.33276161 0.65764592 0.52838389
0.84872150 0.30767142 0.56453755
0.84909935 0.38363553 0.93896217
0.09861440 0.30810072 0.69380698
0.09944344 0.38617992 0.81255551
0.84870042 0.53707880 0.94932606
0.09891895 0.54163253 0.82310746
0.85009363 0.46402034 0.56183311
0.84493642 0.22851199 0.94265087
0.09911859 0.46486435 0.69267887
0.09496507 0.22940866 0.81489938
0.34832166 0.30709832 0.06304597
0.34904659 0.38485585 0.44404486
0.59837038 0.30713820 0.19286526
0.59922742 0.38320069 0.31789331
0.35431548 0.54062680 0.43496492
0.60576363 0.53852886 0.30902127
0.35070641 0.45826403 0.06665358
0.34486238 0.22906456 0.44198304
0.60050531 0.45894370 0.19488008
0.59491017 0.22868962 0.31395357
0.34837005 0.30742731 0.56445919
0.34954298 0.38371329 0.93943337
0.59852141 0.30786633 0.69343414
0.59926984 0.38583803 0.81228431
0.34893168 0.53673372 0.95069606
0.59732271 0.54029389 0.82252734
0.34974650 0.46362932 0.56260502
0.34486728 0.22849572 0.94276472
0.60014773 0.46432221 0.69240901
0.59484684 0.22925494 0.81490715
0.59904718 0.65964943 0.74248881
0.35798548 0.59405029 0.51958020
0.11189913 0.58955907 0.21139338
0.33385951 0.17781898 0.54118804
0.08359876 0.17691221 0.21592525
0.36223078 0.58877588 0.04655206
0.12630995 0.59867851 0.75387364
0.33370417 0.17695382 0.04113573
0.08390119 0.17860105 0.71449888
0.85270243 0.59436938 0.52567485
0.61435689 0.58978346 0.21073928
0.83373988 0.17811435 0.54149928
0.58389684 0.17704643 0.21584559
0.86207772 0.58941105 0.04453439
0.59386890 0.59500872 0.74255066
0.83385501 0.17699027 0.04107743
0.58375623 0.17837260 0.71469318
0.01207727 0.59355342 0.15116056
0.93305313 0.17475305 0.60162845
0.18269614 0.17333982 0.15584853
0.26209762 0.59358833 0.10623305
0.03572788 0.62399819 0.73025199
0.93286817 0.17344582 0.10125517
0.18337940 0.17502461 0.65459450
0.94437591 0.62143114 0.52261636
0.51343583 0.59388343 0.15127062
0.43305281 0.17443015 0.60137362
0.68290838 0.17346972 0.15568908
0.76246463 0.59382133 0.10486338
0.43280101 0.17341671 0.10122647
0.68318114 0.17493216 0.65467513
0.45007062 0.72695134 0.64365981
0.45462633 0.68333725 0.64098644
0.80183709 0.67468801 0.72134579
0.36299215 0.67899449 0.39050208
0.55710213 0.68055258 0.87863639
0.12710937 0.66832240 0.55323830
0.44161927 0.78614986 0.65283884
0.57186497 0.76386420 0.52262683
position of ions in cartesian coordinates (Angst):
6.50097610 7.77821319 0.68265180
6.50378907 9.75404707 4.81777253
0.75317644 7.77541920 2.09088676
0.75469757 9.70331312 3.44530963
6.55876185 13.71141524 4.72983380
0.79432706 13.60999115 3.33289267
6.50258381 11.60693288 0.71139102
6.47441817 5.80737845 4.79138651
0.76140086 11.60699746 2.08923299
0.72617827 5.78886399 3.40275149
2.54998549 16.65567210 5.72623360
6.50383773 7.79214792 6.11804021
6.50673323 9.71603016 10.17577717
0.75569201 7.80302045 7.51896663
0.76204503 9.78046989 8.80587533
6.50367619 13.60216510 10.28809334
0.75802581 13.71749378 8.92022955
6.51435250 11.75187193 6.08873149
6.47483228 5.78734036 10.21575257
0.75955567 11.77324750 7.50674101
0.72772683 5.81004960 8.83127645
2.66922371 7.77763347 0.68324557
2.67477892 9.74693623 4.81222960
4.58537206 7.77864348 2.09013097
4.59193964 9.70501732 3.44509245
2.71515495 13.69202246 4.71382793
4.64202727 13.63888961 3.34894385
2.68749829 11.60608648 0.72234218
2.64271490 5.80133486 4.78988512
4.60173224 11.62329993 2.11196610
4.55885612 5.79183905 3.40239647
2.66959453 7.78596554 6.11719100
2.67858281 9.71799953 10.18088368
4.58652942 7.79708425 7.51492607
4.59226471 9.77181112 8.80293626
2.67389836 13.59342554 10.30294038
4.57734366 13.68359112 8.91394264
2.68014240 11.74196888 6.09709688
2.64275245 5.78692830 10.21698639
4.59899207 11.75951715 7.50381647
4.55837082 5.80615646 8.83136066
4.59055845 16.70641339 8.04654428
2.74327853 15.04503645 5.63082572
0.85749422 14.93129092 2.29092502
2.55839881 4.50347905 5.86499550
0.64062566 4.48051401 2.34003807
2.77581069 14.91145569 0.50449678
0.96792578 15.16225168 8.16992464
2.55720843 4.48156784 0.44579860
0.64294321 4.52328591 7.74321013
6.53434399 15.05311779 5.69687502
4.70787828 14.93697386 2.28383637
6.38903207 4.51095965 5.86836849
4.47445987 4.48391330 2.33917478
6.60618778 14.92754213 0.48263076
4.55087677 15.06930984 8.04721457
6.38991433 4.48249098 0.44516679
4.47338237 4.51750014 7.74531581
0.09254933 15.03245263 1.63816629
7.15007944 4.42583069 6.52000394
1.40001879 4.39003895 1.68897104
2.00848027 15.03333676 1.15127518
0.27378632 15.80350296 7.91393068
7.14866207 4.39272353 1.09732860
1.40525468 4.43270828 7.09401079
7.23684704 15.73848934 5.66372937
3.93451011 15.04081052 1.63935904
3.31852699 4.41765286 6.51724228
5.23319521 4.39332882 1.68724304
5.84284271 15.03923777 1.13643171
3.31659742 4.39198628 1.09701757
5.23528539 4.43036687 7.09488460
3.44893617 18.41091503 6.97550871
3.48384703 17.30633586 6.94653671
6.14455780 17.08728348 7.81741188
2.78164514 17.19635025 4.23197257
4.26912933 17.23581075 9.52201100
0.97405181 16.92606677 5.99558730
3.38417263 19.91018858 7.07498425
4.38225845 19.34577750 5.66384284
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2354
Maximum index for augmentation-charges 4217 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098316E+04 (-0.1159959E+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 = 22458.37914413
-Hartree energ DENC = -36641.33909705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74408680
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01100663
eigenvalues EBANDS = -528.56652140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.31597199 eV
energy without entropy = 2098.30496536 energy(sigma->0) = 2098.31230312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2235949E+04 (-0.2145705E+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 = 22458.37914413
-Hartree energ DENC = -36641.33909705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74408680
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01650130
eigenvalues EBANDS = -2764.52103164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.63304357 eV
energy without entropy = -137.64954487 energy(sigma->0) = -137.63854401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3264498E+03 (-0.3213489E+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 = 22458.37914413
-Hartree energ DENC = -36641.33909705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74408680
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03242845
eigenvalues EBANDS = -3090.92187382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.08281551 eV
energy without entropy = -464.05038706 energy(sigma->0) = -464.07200603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1309312E+02 (-0.1304196E+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 = 22458.37914413
-Hartree energ DENC = -36641.33909705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74408680
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03068752
eigenvalues EBANDS = -3104.01673773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.17593848 eV
energy without entropy = -477.14525096 energy(sigma->0) = -477.16570931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4776705E+00 (-0.4774386E+00)
number of electron 325.9999865 magnetization
augmentation part 12.3195399 magnetization
Broyden mixing:
rms(total) = 0.43250E+01 rms(broyden)= 0.43219E+01
rms(prec ) = 0.45251E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -36641.33909705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74408680
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03077466
eigenvalues EBANDS = -3104.49432110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.65360900 eV
energy without entropy = -477.62283433 energy(sigma->0) = -477.64335077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2582063E+02 (-0.1467523E+02)
number of electron 325.9999977 magnetization
augmentation part 7.8972269 magnetization
Broyden mixing:
rms(total) = 0.41739E+01 rms(broyden)= 0.41718E+01
rms(prec ) = 0.45786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5290
0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37031.17139589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79920535
PAW double counting = 19965.43894736 -19296.91961713
entropy T*S EENTRO = 0.01927934
eigenvalues EBANDS = -2709.26042080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.83298343 eV
energy without entropy = -451.85226277 energy(sigma->0) = -451.83940988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2417443E+01 (-0.1351061E+02)
number of electron 325.9999870 magnetization
augmentation part 9.6052531 magnetization
Broyden mixing:
rms(total) = 0.21948E+01 rms(broyden)= 0.21918E+01
rms(prec ) = 0.23306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7581
1.1594 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37065.92070260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36850506
PAW double counting = 23494.35825197 -22823.93943936
entropy T*S EENTRO = -0.02216709
eigenvalues EBANDS = -2677.35589289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.25042658 eV
energy without entropy = -454.22825949 energy(sigma->0) = -454.24303755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6472664E+01 (-0.9802051E+00)
number of electron 325.9999877 magnetization
augmentation part 9.6455901 magnetization
Broyden mixing:
rms(total) = 0.13596E+01 rms(broyden)= 0.13595E+01
rms(prec ) = 0.14933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
0.3980 0.9542 1.9855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37115.26533369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19133851
PAW double counting = 29051.36487626 -28381.88899858
entropy T*S EENTRO = -0.01282305
eigenvalues EBANDS = -2625.42784081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.77776303 eV
energy without entropy = -447.76493998 energy(sigma->0) = -447.77348868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1212532E+01 (-0.1575357E+01)
number of electron 325.9999934 magnetization
augmentation part 8.8257250 magnetization
Broyden mixing:
rms(total) = 0.11966E+01 rms(broyden)= 0.11864E+01
rms(prec ) = 0.12542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8819
1.9691 0.9675 0.3883 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37141.27769509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.44820233
PAW double counting = 34817.89085942 -34149.57841117
entropy T*S EENTRO = 0.02159854
eigenvalues EBANDS = -2603.33080311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.56523074 eV
energy without entropy = -446.58682928 energy(sigma->0) = -446.57243026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7643191E+00 (-0.4581935E+00)
number of electron 325.9999933 magnetization
augmentation part 8.8143886 magnetization
Broyden mixing:
rms(total) = 0.10917E+01 rms(broyden)= 0.10909E+01
rms(prec ) = 0.11466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8290
1.9192 0.9688 0.3951 0.4308 0.4308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37143.21591836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47687800
PAW double counting = 34922.34825076 -34253.78589789
entropy T*S EENTRO = 0.01534575
eigenvalues EBANDS = -2600.90058823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80091163 eV
energy without entropy = -445.81625738 energy(sigma->0) = -445.80602688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5481278E+00 (-0.3806766E-01)
number of electron 325.9999934 magnetization
augmentation part 8.8435968 magnetization
Broyden mixing:
rms(total) = 0.98141E+00 rms(broyden)= 0.98106E+00
rms(prec ) = 0.10405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
1.6707 1.0340 1.0340 0.9320 0.4025 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37142.10984437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.31862002
PAW double counting = 34629.99301366 -33961.18919653
entropy T*S EENTRO = 0.00392979
eigenvalues EBANDS = -2601.53032478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25278387 eV
energy without entropy = -445.25671366 energy(sigma->0) = -445.25409380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.6701562E+00 (-0.8098072E+00)
number of electron 325.9999880 magnetization
augmentation part 9.6415861 magnetization
Broyden mixing:
rms(total) = 0.10278E+01 rms(broyden)= 0.10157E+01
rms(prec ) = 0.11396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
2.2175 1.0258 1.0258 0.7755 0.7755 0.3893 0.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37144.07703159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47293900
PAW double counting = 33539.85081466 -32870.37423618
entropy T*S EENTRO = 0.00749219
eigenvalues EBANDS = -2598.72362407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.58262766 eV
energy without entropy = -444.59011985 energy(sigma->0) = -444.58512506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1751024E+00 (-0.5860513E+00)
number of electron 325.9999931 magnetization
augmentation part 8.9269006 magnetization
Broyden mixing:
rms(total) = 0.61905E+00 rms(broyden)= 0.60546E+00
rms(prec ) = 0.66015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9008
2.3188 1.1516 1.1516 0.7142 0.5764 0.5764 0.3895 0.3280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37145.53083993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07096136
PAW double counting = 34756.66501205 -34087.34813891
entropy T*S EENTRO = 0.01270029
eigenvalues EBANDS = -2598.53823847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40752528 eV
energy without entropy = -444.42022557 energy(sigma->0) = -444.41175871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4030654E+00 (-0.1304190E+00)
number of electron 325.9999916 magnetization
augmentation part 9.1343863 magnetization
Broyden mixing:
rms(total) = 0.12002E+00 rms(broyden)= 0.11774E+00
rms(prec ) = 0.12217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
2.3535 1.1789 1.1789 1.0353 0.5845 0.5845 0.6831 0.3831 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37148.88832111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96262482
PAW double counting = 34571.91745210 -33902.45264976
entropy T*S EENTRO = -0.03673375
eigenvalues EBANDS = -2594.76785049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00445986 eV
energy without entropy = -443.96772611 energy(sigma->0) = -443.99221528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3428767E-01 (-0.8269749E-02)
number of electron 325.9999911 magnetization
augmentation part 9.2208102 magnetization
Broyden mixing:
rms(total) = 0.16743E+00 rms(broyden)= 0.16632E+00
rms(prec ) = 0.17767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
2.3367 1.5482 1.5482 0.8247 0.7946 0.7946 0.5945 0.5945 0.3860 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37150.15112797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97323639
PAW double counting = 34669.93803541 -34000.42981761
entropy T*S EENTRO = -0.05816952
eigenvalues EBANDS = -2593.57192256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03874754 eV
energy without entropy = -443.98057802 energy(sigma->0) = -444.01935770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1146077E-01 (-0.2290966E-02)
number of electron 325.9999911 magnetization
augmentation part 9.2175236 magnetization
Broyden mixing:
rms(total) = 0.14086E+00 rms(broyden)= 0.14078E+00
rms(prec ) = 0.15444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
2.2757 1.8485 1.8485 0.9411 0.9411 0.9847 0.5661 0.5661 0.6059 0.3845
0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37153.15723534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08514020
PAW double counting = 34793.52306537 -34124.00946577
entropy T*S EENTRO = -0.05866608
eigenvalues EBANDS = -2590.69406501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05020830 eV
energy without entropy = -443.99154222 energy(sigma->0) = -444.03065294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.7137488E-03 (-0.5397434E-03)
number of electron 325.9999911 magnetization
augmentation part 9.2204943 magnetization
Broyden mixing:
rms(total) = 0.13486E+00 rms(broyden)= 0.13485E+00
rms(prec ) = 0.14961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0568
2.4644 1.6435 1.6435 1.4219 1.1731 0.9132 0.9132 0.5794 0.5794 0.6321
0.3324 0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37154.89164124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16507666
PAW double counting = 34833.46976791 -34163.93181298
entropy T*S EENTRO = -0.05909886
eigenvalues EBANDS = -2589.06280438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04949456 eV
energy without entropy = -443.99039570 energy(sigma->0) = -444.02979494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4727727E-02 (-0.6236544E-03)
number of electron 325.9999917 magnetization
augmentation part 9.1362362 magnetization
Broyden mixing:
rms(total) = 0.60433E-01 rms(broyden)= 0.57435E-01
rms(prec ) = 0.63497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
2.4787 2.0535 2.0535 1.1940 1.1940 0.9797 0.9797 0.5829 0.5829 0.6026
0.6026 0.3324 0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37155.42819856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25220000
PAW double counting = 34866.57983043 -34197.05063562
entropy T*S EENTRO = -0.03244995
eigenvalues EBANDS = -2588.62653147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04476683 eV
energy without entropy = -444.01231688 energy(sigma->0) = -444.03395018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6706725E-02 (-0.2862375E-03)
number of electron 325.9999915 magnetization
augmentation part 9.1587476 magnetization
Broyden mixing:
rms(total) = 0.95858E-02 rms(broyden)= 0.93293E-02
rms(prec ) = 0.10798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
2.7298 2.5416 1.4467 1.4467 1.0375 1.0375 0.9871 0.9871 0.5831 0.5831
0.6215 0.6215 0.3324 0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37156.55061508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27986240
PAW double counting = 34877.45419597 -34207.92202014
entropy T*S EENTRO = -0.04165822
eigenvalues EBANDS = -2587.53225682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05147355 eV
energy without entropy = -444.00981533 energy(sigma->0) = -444.03758748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2258666E-02 (-0.5592271E-04)
number of electron 325.9999915 magnetization
augmentation part 9.1694543 magnetization
Broyden mixing:
rms(total) = 0.24071E-01 rms(broyden)= 0.23905E-01
rms(prec ) = 0.27066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
2.7469 2.3420 1.6147 1.6147 1.1561 1.1561 0.9478 0.9478 0.9516 0.5831
0.5831 0.3324 0.3849 0.6083 0.6083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37157.09371194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28375933
PAW double counting = 34878.74873475 -34209.21403763
entropy T*S EENTRO = -0.04531835
eigenvalues EBANDS = -2586.99417671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05373222 eV
energy without entropy = -444.00841387 energy(sigma->0) = -444.03862610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6201929E-03 (-0.4505028E-04)
number of electron 325.9999915 magnetization
augmentation part 9.1599830 magnetization
Broyden mixing:
rms(total) = 0.44398E-02 rms(broyden)= 0.39807E-02
rms(prec ) = 0.51166E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0780
2.7499 1.9792 1.9792 1.3106 1.3106 1.0498 1.0498 0.9535 0.9535 0.5833
0.5833 0.3324 0.3849 0.7477 0.6400 0.6400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37157.20939216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28929635
PAW double counting = 34881.31548052 -34211.78648999
entropy T*S EENTRO = -0.04153657
eigenvalues EBANDS = -2586.88272890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05435241 eV
energy without entropy = -444.01281584 energy(sigma->0) = -444.04050689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1573521E-02 (-0.1838042E-04)
number of electron 325.9999915 magnetization
augmentation part 9.1674603 magnetization
Broyden mixing:
rms(total) = 0.17840E-01 rms(broyden)= 0.17782E-01
rms(prec ) = 0.19965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
3.5594 2.5608 2.5608 1.3314 1.3314 1.1302 1.1302 1.0829 0.9063 0.9063
0.5832 0.5832 0.8344 0.3324 0.3849 0.6276 0.6276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37157.59430828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29627565
PAW double counting = 34881.36258636 -34211.83584031
entropy T*S EENTRO = -0.04420935
eigenvalues EBANDS = -2586.50144834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05592593 eV
energy without entropy = -444.01171659 energy(sigma->0) = -444.04118949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1477333E-02 (-0.4612261E-04)
number of electron 325.9999916 magnetization
augmentation part 9.1530730 magnetization
Broyden mixing:
rms(total) = 0.13846E-01 rms(broyden)= 0.13536E-01
rms(prec ) = 0.14944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
4.1749 2.6734 2.2624 1.5235 1.5235 1.0853 1.0853 0.5830 0.5830 0.8192
0.8192 0.9844 0.9844 0.3849 0.3324 0.7950 0.6300 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37158.09956038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31417780
PAW double counting = 34890.76105176 -34221.23973687
entropy T*S EENTRO = -0.03925261
eigenvalues EBANDS = -2586.01510131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05740327 eV
energy without entropy = -444.01815066 energy(sigma->0) = -444.04431907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.4528742E-03 (-0.1181368E-04)
number of electron 325.9999915 magnetization
augmentation part 9.1608140 magnetization
Broyden mixing:
rms(total) = 0.46223E-02 rms(broyden)= 0.44713E-02
rms(prec ) = 0.49610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
4.6391 2.7838 2.4307 1.4881 1.4881 1.0041 1.0041 1.0286 1.0286 0.9529
0.9529 0.5830 0.5830 0.3324 0.3849 0.8454 0.6978 0.6194 0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37158.19229095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30742641
PAW double counting = 34886.41895429 -34216.89668482
entropy T*S EENTRO = -0.04197153
eigenvalues EBANDS = -2585.91430788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05785614 eV
energy without entropy = -444.01588462 energy(sigma->0) = -444.04386563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2526561E-03 (-0.5021360E-05)
number of electron 325.9999915 magnetization
augmentation part 9.1603917 magnetization
Broyden mixing:
rms(total) = 0.25978E-02 rms(broyden)= 0.25976E-02
rms(prec ) = 0.28373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
5.6711 2.7541 2.4239 1.7120 1.7120 1.1193 1.1193 1.2011 1.2011 0.5831
0.5831 0.8897 0.8897 0.9747 0.3324 0.3849 0.7874 0.7874 0.6240 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37158.20752681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30506197
PAW double counting = 34884.60016373 -34215.07808594
entropy T*S EENTRO = -0.04165033
eigenvalues EBANDS = -2585.89708975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05810880 eV
energy without entropy = -444.01645847 energy(sigma->0) = -444.04422536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1959467E-03 (-0.5143447E-05)
number of electron 325.9999916 magnetization
augmentation part 9.1574516 magnetization
Broyden mixing:
rms(total) = 0.50867E-02 rms(broyden)= 0.50390E-02
rms(prec ) = 0.55556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
5.7951 2.9296 2.4060 1.5702 1.5702 1.3166 1.3166 1.0898 1.0898 0.8527
0.8527 0.5831 0.5831 0.3324 0.3849 0.9096 0.8962 0.6421 0.6421 0.6542
0.6542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37158.23463708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30453060
PAW double counting = 34885.45442726 -34215.93171054
entropy T*S EENTRO = -0.04057479
eigenvalues EBANDS = -2585.87135854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05830474 eV
energy without entropy = -444.01772996 energy(sigma->0) = -444.04477982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2235795E-04 (-0.7343940E-06)
number of electron 325.9999915 magnetization
augmentation part 9.1589162 magnetization
Broyden mixing:
rms(total) = 0.18441E-02 rms(broyden)= 0.18336E-02
rms(prec ) = 0.19971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
6.4852 2.8715 2.3919 2.3919 1.3224 1.3224 1.0925 1.0925 1.0467 1.0467
1.0437 1.0437 0.5830 0.5830 0.8950 0.8950 0.3324 0.3849 0.7683 0.7683
0.6278 0.6278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37158.23290634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30278551
PAW double counting = 34884.21006922 -34214.68660490
entropy T*S EENTRO = -0.04110935
eigenvalues EBANDS = -2585.87157957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05832710 eV
energy without entropy = -444.01721775 energy(sigma->0) = -444.04462398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5152279E-04 (-0.1683260E-05)
number of electron 325.9999915 magnetization
augmentation part 9.1587321 magnetization
Broyden mixing:
rms(total) = 0.19886E-02 rms(broyden)= 0.19883E-02
rms(prec ) = 0.21995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
6.9276 2.9859 2.5359 2.5359 1.3821 1.3821 1.3721 1.0459 1.0459 0.9804
0.9804 0.5830 0.5830 0.8777 0.8777 0.9993 0.3324 0.3849 0.8630 0.7039
0.7039 0.6266 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37158.23989483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30233269
PAW double counting = 34884.24212509 -34214.71778178
entropy T*S EENTRO = -0.04103321
eigenvalues EBANDS = -2585.86514492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05837863 eV
energy without entropy = -444.01734542 energy(sigma->0) = -444.04470089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2262504E-04 (-0.3171045E-06)
number of electron 325.9999915 magnetization
augmentation part 9.1592700 magnetization
Broyden mixing:
rms(total) = 0.73135E-03 rms(broyden)= 0.71978E-03
rms(prec ) = 0.78839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
7.1079 2.9269 2.5781 2.5781 1.4447 1.4447 1.4173 1.0284 1.0284 1.0273
1.0273 1.1131 0.8958 0.8958 0.5830 0.5830 0.3324 0.3849 0.8502 0.8502
0.7253 0.7253 0.6288 0.6288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37158.25028344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30197939
PAW double counting = 34884.03912575 -34214.51460137
entropy T*S EENTRO = -0.04124197
eigenvalues EBANDS = -2585.85439794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05840125 eV
energy without entropy = -444.01715928 energy(sigma->0) = -444.04465393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1885932E-04 (-0.1837421E-06)
number of electron 325.9999915 magnetization
augmentation part 9.1595505 magnetization
Broyden mixing:
rms(total) = 0.19979E-03 rms(broyden)= 0.17513E-03
rms(prec ) = 0.19943E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
7.2206 2.8708 2.8708 2.5272 1.5821 1.5821 1.0363 1.0363 1.2941 1.2941
1.0474 1.0474 0.5830 0.5830 0.9197 0.9197 0.3324 0.3849 0.9979 0.9151
0.9151 0.7216 0.7216 0.6288 0.6288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37158.25622755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30181635
PAW double counting = 34883.67796571 -34214.15336202
entropy T*S EENTRO = -0.04135170
eigenvalues EBANDS = -2585.84827923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05842011 eV
energy without entropy = -444.01706841 energy(sigma->0) = -444.04463621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1435951E-04 (-0.8069665E-07)
number of electron 325.9999915 magnetization
augmentation part 9.1598241 magnetization
Broyden mixing:
rms(total) = 0.68525E-03 rms(broyden)= 0.68088E-03
rms(prec ) = 0.75435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
7.4756 3.1805 3.1092 2.4831 1.6374 1.6374 1.5215 1.3589 1.3589 1.0240
1.0240 1.0379 1.0379 0.5830 0.5830 0.9070 0.9070 0.3324 0.3849 0.9116
0.9116 0.8498 0.7244 0.7244 0.6283 0.6283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37158.25681545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30145158
PAW double counting = 34883.22555102 -34213.70089699
entropy T*S EENTRO = -0.04144222
eigenvalues EBANDS = -2585.84730074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05843447 eV
energy without entropy = -444.01699225 energy(sigma->0) = -444.04462040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1319673E-04 (-0.5719862E-07)
number of electron 325.9999915 magnetization
augmentation part 9.1595905 magnetization
Broyden mixing:
rms(total) = 0.18567E-03 rms(broyden)= 0.18123E-03
rms(prec ) = 0.19762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
7.5126 3.5719 2.5866 2.5866 2.4386 1.4761 1.4761 1.0382 1.0382 1.2076
1.2076 1.1956 1.0256 1.0256 0.5830 0.5830 0.9118 0.9118 0.3324 0.3849
0.8923 0.8923 0.8657 0.7163 0.7163 0.6286 0.6286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37158.26106020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30145521
PAW double counting = 34883.11176358 -34213.58717231
entropy T*S EENTRO = -0.04135681
eigenvalues EBANDS = -2585.84309546
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05844767 eV
energy without entropy = -444.01709086 energy(sigma->0) = -444.04466206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3277972E-05 (-0.4186407E-07)
number of electron 325.9999915 magnetization
augmentation part 9.1595905 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22458.37914413
-Hartree energ DENC = -37158.26436449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30147339
PAW double counting = 34883.07311206 -34213.54848397
entropy T*S EENTRO = -0.04135961
eigenvalues EBANDS = -2585.83984665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05845094 eV
energy without entropy = -444.01709133 energy(sigma->0) = -444.04466441
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.7665 2 -89.8002 3 -89.7671 4 -89.7715 5 -89.9061
6 -89.9219 7 -89.6454 8 -90.1141 9 -89.6478 10 -90.1064
11 -90.3363 12 -89.7432 13 -89.7753 14 -89.7518 15 -89.8256
16 -89.9016 17 -89.9041 18 -89.7486 19 -90.1019 20 -89.7576
21 -90.1126 22 -89.7653 23 -89.8156 24 -89.7668 25 -89.7662
26 -90.0171 27 -89.9051 28 -89.6140 29 -90.1174 30 -89.6391
31 -90.1069 32 -89.7484 33 -89.7750 34 -89.7495 35 -89.8205
36 -89.8504 37 -89.9911 38 -89.7761 39 -90.1021 40 -89.7798
41 -90.1129 42 -90.2423 43 -76.6027 44 -76.7047 45 -76.8944
46 -76.8959 47 -76.6159 48 -76.4597 49 -76.8955 50 -76.8972
51 -76.4136 52 -76.6632 53 -76.8890 54 -76.8939 55 -76.6762
56 -76.5065 57 -76.8948 58 -76.8916 59 -39.8977 60 -40.1968
61 -40.2283 62 -39.8160 63 -40.3055 64 -40.2243 65 -40.2031
66 -40.2232 67 -39.8139 68 -40.2049 69 -40.2247 70 -39.8433
71 -40.2276 72 -40.1962 73 -37.3926 74 -67.8469 75 -80.6079
76 -80.3249 77 -80.3414 78 -80.9862 79 -78.9938 80 -78.6125
E-fermi : -0.8082 XC(G=0): -5.5518 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2125 2.00000
2 -24.9096 2.00000
3 -24.4011 2.00000
4 -24.3480 2.00000
5 -22.5306 2.00000
6 -21.6343 2.00000
7 -21.5906 2.00000
8 -21.4786 2.00000
9 -21.1014 2.00000
10 -21.1012 2.00000
11 -21.0989 2.00000
12 -21.0975 2.00000
13 -20.9057 2.00000
14 -20.8679 2.00000
15 -20.7763 2.00000
16 -20.7064 2.00000
17 -20.6616 2.00000
18 -20.6612 2.00000
19 -20.6009 2.00000
20 -20.5803 2.00000
21 -20.5710 2.00000
22 -20.3185 2.00000
23 -15.8682 2.00000
24 -12.2809 2.00000
25 -11.5999 2.00000
26 -11.2853 2.00000
27 -11.2044 2.00000
28 -10.8702 2.00000
29 -10.8557 2.00000
30 -10.6502 2.00000
31 -10.5513 2.00000
32 -10.3613 2.00000
33 -10.3377 2.00000
34 -10.2366 2.00000
35 -10.2274 2.00000
36 -10.1403 2.00000
37 -10.1237 2.00000
38 -10.0063 2.00000
39 -9.9621 2.00000
40 -9.9546 2.00000
41 -9.6428 2.00000
42 -9.6011 2.00000
43 -9.5577 2.00000
44 -9.5371 2.00000
45 -9.4175 2.00000
46 -9.3004 2.00000
47 -9.2132 2.00000
48 -9.0824 2.00000
49 -9.0016 2.00000
50 -8.7916 2.00000
51 -8.7649 2.00000
52 -8.6191 2.00000
53 -8.5895 2.00000
54 -8.3850 2.00000
55 -8.2478 2.00000
56 -8.0579 2.00000
57 -7.9844 2.00000
58 -7.8711 2.00000
59 -7.7280 2.00000
60 -7.7099 2.00000
61 -7.6027 2.00000
62 -7.5587 2.00000
63 -7.5002 2.00000
64 -7.4441 2.00000
65 -7.0585 2.00000
66 -6.9878 2.00000
67 -6.9344 2.00000
68 -6.9068 2.00000
69 -6.8676 2.00000
70 -6.8172 2.00000
71 -6.7993 2.00000
72 -6.7500 2.00000
73 -6.6934 2.00000
74 -6.6399 2.00000
75 -6.5782 2.00000
76 -6.5426 2.00000
77 -6.4330 2.00000
78 -6.2826 2.00000
79 -6.2151 2.00000
80 -6.1565 2.00000
81 -5.9174 2.00000
82 -5.7694 2.00000
83 -5.7303 2.00000
84 -5.6482 2.00000
85 -5.6420 2.00000
86 -5.6246 2.00000
87 -5.5575 2.00000
88 -5.5378 2.00000
89 -5.4848 2.00000
90 -5.4027 2.00000
91 -5.2904 2.00000
92 -5.2406 2.00000
93 -5.1064 2.00000
94 -5.0335 2.00000
95 -4.9759 2.00000
96 -4.9238 2.00000
97 -4.9197 2.00000
98 -4.9166 2.00000
99 -4.8691 2.00000
100 -4.8149 2.00000
101 -4.7742 2.00000
102 -4.6814 2.00000
103 -4.6511 2.00000
104 -4.6152 2.00000
105 -4.6022 2.00000
106 -4.5731 2.00000
107 -4.5568 2.00000
108 -4.5448 2.00000
109 -4.4828 2.00000
110 -4.4530 2.00000
111 -4.4107 2.00000
112 -4.3895 2.00000
113 -4.3561 2.00000
114 -4.3254 2.00000
115 -4.3084 2.00000
116 -4.2926 2.00000
117 -4.1596 2.00000
118 -4.1232 2.00000
119 -4.0385 2.00000
120 -4.0305 2.00000
121 -3.9986 2.00000
122 -3.9740 2.00000
123 -3.9205 2.00000
124 -3.6857 2.00000
125 -3.6454 2.00000
126 -3.6395 2.00000
127 -3.6218 2.00000
128 -3.5198 2.00000
129 -3.4600 2.00000
130 -3.4097 2.00000
131 -3.3978 2.00000
132 -3.3729 2.00000
133 -3.3659 2.00000
134 -3.1179 2.00000
135 -3.1115 2.00000
136 -3.0743 2.00000
137 -2.7910 2.00000
138 -2.5652 2.00000
139 -2.5504 2.00000
140 -2.4663 2.00000
141 -2.3770 2.00000
142 -2.3417 2.00000
143 -2.2550 2.00000
144 -2.2439 2.00000
145 -2.2337 2.00000
146 -2.2106 2.00000
147 -2.1678 2.00000
148 -2.1553 2.00000
149 -2.1358 2.00000
150 -2.0848 2.00000
151 -2.0270 2.00000
152 -1.9832 2.00000
153 -1.8821 2.00000
154 -1.8666 2.00000
155 -1.7815 2.00000
156 -1.7316 2.00000
157 -1.6757 2.00000
158 -1.5687 2.00000
159 -1.4131 2.00016
160 -1.3701 2.00052
161 -1.1011 2.05839
162 -0.8943 1.65900
163 -0.7656 0.64847
164 -0.5742 -0.06993
165 0.3861 -0.00000
166 0.7082 -0.00000
167 0.7143 -0.00000
168 0.7784 -0.00000
169 0.7850 -0.00000
170 0.7891 -0.00000
171 0.9659 -0.00000
172 0.9903 -0.00000
173 1.0304 -0.00000
174 1.0769 -0.00000
175 1.1361 -0.00000
176 1.2806 -0.00000
177 1.2968 -0.00000
178 1.4461 -0.00000
179 1.6340 -0.00000
180 1.6712 -0.00000
181 1.7797 -0.00000
182 1.7855 -0.00000
183 2.1444 -0.00000
184 2.1518 -0.00000
185 2.2180 -0.00000
186 2.3004 -0.00000
187 2.3180 -0.00000
188 2.3540 -0.00000
189 2.4732 -0.00000
190 2.5175 -0.00000
191 2.5388 -0.00000
192 2.5589 -0.00000
193 2.5957 -0.00000
194 2.6268 -0.00000
195 2.6511 -0.00000
196 2.8851 -0.00000
197 2.8897 -0.00000
198 2.9510 -0.00000
199 3.0681 -0.00000
200 3.2240 -0.00000
201 3.2488 -0.00000
202 3.2517 -0.00000
203 3.2753 -0.00000
204 3.2863 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2115 2.00000
2 -24.9093 2.00000
3 -24.4004 2.00000
4 -24.3475 2.00000
5 -22.5303 2.00000
6 -21.4775 2.00000
7 -21.4746 2.00000
8 -21.4438 2.00000
9 -21.4414 2.00000
10 -21.3215 2.00000
11 -21.2861 2.00000
12 -20.7826 2.00000
13 -20.7795 2.00000
14 -20.7608 2.00000
15 -20.7435 2.00000
16 -20.7397 2.00000
17 -20.7302 2.00000
18 -20.6562 2.00000
19 -20.5793 2.00000
20 -20.5722 2.00000
21 -20.4974 2.00000
22 -20.4586 2.00000
23 -15.8676 2.00000
24 -11.7530 2.00000
25 -11.7468 2.00000
26 -11.1313 2.00000
27 -11.1102 2.00000
28 -10.9059 2.00000
29 -10.8623 2.00000
30 -10.7463 2.00000
31 -10.7374 2.00000
32 -10.6723 2.00000
33 -10.5497 2.00000
34 -10.4857 2.00000
35 -10.4402 2.00000
36 -10.2801 2.00000
37 -10.2192 2.00000
38 -10.2059 2.00000
39 -10.1724 2.00000
40 -9.6858 2.00000
41 -9.6415 2.00000
42 -9.6034 2.00000
43 -9.5114 2.00000
44 -9.4832 2.00000
45 -9.3844 2.00000
46 -9.3178 2.00000
47 -9.3142 2.00000
48 -9.2905 2.00000
49 -9.2332 2.00000
50 -8.6159 2.00000
51 -8.5892 2.00000
52 -8.5696 2.00000
53 -8.3762 2.00000
54 -8.3681 2.00000
55 -8.2904 2.00000
56 -8.1954 2.00000
57 -7.9724 2.00000
58 -7.8545 2.00000
59 -7.6936 2.00000
60 -7.4661 2.00000
61 -7.4588 2.00000
62 -7.3893 2.00000
63 -7.3647 2.00000
64 -7.2691 2.00000
65 -7.2239 2.00000
66 -7.0022 2.00000
67 -6.8637 2.00000
68 -6.8033 2.00000
69 -6.7694 2.00000
70 -6.6675 2.00000
71 -6.5997 2.00000
72 -6.5499 2.00000
73 -6.4723 2.00000
74 -6.4172 2.00000
75 -6.2856 2.00000
76 -6.0098 2.00000
77 -5.9463 2.00000
78 -5.9072 2.00000
79 -5.8586 2.00000
80 -5.8084 2.00000
81 -5.7528 2.00000
82 -5.7330 2.00000
83 -5.6414 2.00000
84 -5.6082 2.00000
85 -5.5420 2.00000
86 -5.4914 2.00000
87 -5.4147 2.00000
88 -5.3784 2.00000
89 -5.3516 2.00000
90 -5.3044 2.00000
91 -5.2947 2.00000
92 -5.2564 2.00000
93 -5.2057 2.00000
94 -5.1466 2.00000
95 -5.1096 2.00000
96 -5.0539 2.00000
97 -4.9387 2.00000
98 -4.9208 2.00000
99 -4.9057 2.00000
100 -4.8708 2.00000
101 -4.8636 2.00000
102 -4.8178 2.00000
103 -4.8061 2.00000
104 -4.7949 2.00000
105 -4.6624 2.00000
106 -4.6538 2.00000
107 -4.5982 2.00000
108 -4.5855 2.00000
109 -4.5401 2.00000
110 -4.4791 2.00000
111 -4.4626 2.00000
112 -4.4305 2.00000
113 -4.3874 2.00000
114 -4.3735 2.00000
115 -4.2604 2.00000
116 -4.2363 2.00000
117 -4.2127 2.00000
118 -4.1771 2.00000
119 -4.1223 2.00000
120 -4.0963 2.00000
121 -3.9905 2.00000
122 -3.9750 2.00000
123 -3.8912 2.00000
124 -3.8538 2.00000
125 -3.8215 2.00000
126 -3.7636 2.00000
127 -3.7479 2.00000
128 -3.7256 2.00000
129 -3.6020 2.00000
130 -3.5609 2.00000
131 -3.3729 2.00000
132 -3.3499 2.00000
133 -3.2741 2.00000
134 -3.2558 2.00000
135 -3.1821 2.00000
136 -3.1787 2.00000
137 -3.1116 2.00000
138 -3.0128 2.00000
139 -3.0047 2.00000
140 -2.9978 2.00000
141 -2.9408 2.00000
142 -2.8272 2.00000
143 -2.8152 2.00000
144 -2.7554 2.00000
145 -2.6054 2.00000
146 -2.5330 2.00000
147 -2.3361 2.00000
148 -2.2552 2.00000
149 -2.2516 2.00000
150 -2.1381 2.00000
151 -2.1332 2.00000
152 -2.0785 2.00000
153 -2.0741 2.00000
154 -1.9640 2.00000
155 -1.9618 2.00000
156 -1.8389 2.00000
157 -1.8345 2.00000
158 -1.7790 2.00000
159 -1.7671 2.00000
160 -1.7566 2.00000
161 -1.6355 2.00000
162 -1.6128 2.00000
163 -1.3968 2.00026
164 -0.7645 0.63963
165 0.4551 -0.00000
166 0.4645 -0.00000
167 0.9266 -0.00000
168 0.9316 -0.00000
169 1.6167 -0.00000
170 1.6404 -0.00000
171 1.6965 -0.00000
172 1.7009 -0.00000
173 1.7139 -0.00000
174 1.7354 -0.00000
175 1.8713 -0.00000
176 1.8749 -0.00000
177 2.0630 -0.00000
178 2.0734 -0.00000
179 2.2756 -0.00000
180 2.2926 -0.00000
181 2.3307 -0.00000
182 2.3420 -0.00000
183 2.4433 -0.00000
184 2.4494 -0.00000
185 2.4640 -0.00000
186 2.4712 -0.00000
187 2.4852 -0.00000
188 2.4941 -0.00000
189 2.6793 -0.00000
190 2.6844 -0.00000
191 2.7111 -0.00000
192 2.7273 -0.00000
193 2.8914 -0.00000
194 2.9131 -0.00000
195 3.4123 -0.00000
196 3.4169 -0.00000
197 3.4969 -0.00000
198 3.5039 -0.00000
199 3.5710 -0.00000
200 3.5868 -0.00000
201 3.5972 -0.00000
202 3.6088 -0.00000
203 3.7012 -0.00000
204 3.7199 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2120 2.00000
2 -24.9090 2.00000
3 -24.4007 2.00000
4 -24.3477 2.00000
5 -22.5303 2.00000
6 -21.6183 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 32826.11314-27544.48951 31876.60374 93.35613 -95.18571 -61.13489
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Total -4.7196081 -17.2562894 -20.1144092 0.2246962 -1.4238573 -0.9276860
in kB -3.5951954 -13.1451026 -15.3222959 0.1711639 -1.0846335 -0.7066715
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.618E+01 -.601E-04 0.801E-03 0.117E-03
0.261E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.646E+01 -.590E-04 0.534E-03 -.279E-03
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0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.639E+01 -.698E-04 0.334E-03 -.776E-04
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.595E+01 -.490E-04 0.577E-03 0.245E-03
0.401E+02 -.860E+02 0.309E+02 -.452E+02 0.869E+02 -.354E+02 0.509E+01 -.929E+00 0.448E+01 -.715E-04 -.273E-03 -.753E-04
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0.416E+02 -.854E+02 -.289E+02 -.466E+02 0.864E+02 0.333E+02 0.509E+01 -.107E+01 -.442E+01 -.247E-04 -.274E-03 -.270E-04
0.469E+02 -.118E+03 -.331E+01 -.525E+02 0.123E+03 0.126E+01 0.558E+01 -.553E+01 0.220E+01 -.720E-05 -.292E-03 0.384E-04
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0.373E+02 -.826E+02 0.293E+02 -.424E+02 0.835E+02 -.337E+02 0.511E+01 -.948E+00 0.439E+01 -.792E-04 -.270E-03 -.844E-04
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-.416E+02 0.110E+03 0.311E+02 0.468E+02 -.110E+03 -.358E+02 -.529E+01 0.871E+00 0.469E+01 -.228E-04 0.837E-04 -.272E-04
0.347E+02 -.850E+02 -.334E+02 -.398E+02 0.861E+02 0.379E+02 0.505E+01 -.997E+00 -.445E+01 -.298E-04 -.274E-03 -.263E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.863E+00 -.469E+01 -.135E-04 0.716E-04 -.405E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.839E+00 0.465E+01 -.275E-04 0.125E-03 0.598E-04
0.148E+02 -.126E+03 -.187E+02 -.150E+02 0.130E+03 0.189E+02 0.122E+00 -.504E+01 -.727E-01 -.149E-03 -.744E-03 0.249E-03
0.237E+02 -.472E+03 -.342E+02 -.254E+02 0.473E+03 0.358E+02 0.160E+01 0.142E-01 -.145E+01 -.250E-03 -.208E-02 0.513E-03
-.208E+03 -.753E+03 -.630E+02 0.249E+03 0.767E+03 0.561E+02 -.414E+02 -.135E+02 0.689E+01 0.435E-03 -.199E-02 0.481E-03
-.188E+02 -.756E+03 0.342E+03 0.263E+02 0.773E+03 -.385E+03 -.755E+01 -.175E+02 0.436E+02 -.443E-03 -.232E-02 -.501E-03
0.453E+02 -.784E+03 -.332E+03 -.554E+02 0.801E+03 0.376E+03 0.103E+02 -.168E+02 -.432E+02 0.128E-03 -.185E-02 0.237E-03
0.195E+03 -.743E+03 0.445E+02 -.235E+03 0.755E+03 -.363E+02 0.391E+02 -.122E+02 -.839E+01 -.275E-03 -.204E-02 0.198E-03
0.116E+03 -.836E+03 -.167E+03 -.120E+03 0.849E+03 0.172E+03 0.401E+01 -.127E+02 -.552E+01 -.179E-02 0.801E-03 0.302E-02
-.176E+03 -.748E+03 0.255E+03 0.182E+03 0.749E+03 -.262E+03 -.568E+01 0.178E+00 0.769E+01 0.167E-02 -.139E-02 -.204E-02
-----------------------------------------------------------------------------------------------
-.709E+02 0.112E+02 0.130E+02 -.114E-12 0.193E-11 0.000E+00 0.709E+02 -.111E+02 -.130E+02 -.166E-02 -.279E-01 0.218E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50098 7.77821 0.68265 0.000296 -0.006306 -0.002447
6.50379 9.75405 4.81777 0.005320 -0.003937 0.014428
0.75318 7.77542 2.09089 -0.000166 -0.002219 0.003216
0.75470 9.70331 3.44531 0.003430 0.002245 -0.010254
6.55876 13.71142 4.72983 -0.006330 0.011794 0.022822
0.79433 13.60999 3.33289 0.030078 0.053205 -0.000306
6.50258 11.60693 0.71139 0.035511 0.048430 -0.046456
6.47442 5.80738 4.79139 0.002017 -0.002637 0.008076
0.76140 11.60700 2.08923 0.017322 0.015434 0.030154
0.72618 5.78886 3.40275 0.001702 -0.002791 -0.010099
2.54999 16.65567 5.72623 0.264072 0.360513 -0.212855
6.50384 7.79215 6.11804 -0.000798 0.001078 -0.004787
6.50673 9.71603 10.17578 -0.001282 -0.013677 0.014818
0.75569 7.80302 7.51897 0.003145 0.003311 -0.000233
0.76205 9.78047 8.80588 0.002498 0.027197 -0.018605
6.50368 13.60217 10.28809 0.040174 0.060614 -0.007453
0.75803 13.71749 8.92023 0.037946 -0.162454 0.083105
6.51435 11.75187 6.08873 0.005015 0.003742 0.026549
6.47483 5.78734 10.21575 -0.001199 -0.003770 0.012315
0.75956 11.77325 7.50674 0.001947 0.054938 0.038390
0.72773 5.81005 8.83128 0.001755 -0.008547 -0.004657
2.66922 7.77763 0.68325 0.002002 -0.002209 -0.002682
2.67478 9.74694 4.81223 -0.006568 0.045262 0.029343
4.58537 7.77864 2.09013 -0.000656 -0.012249 0.003073
4.59194 9.70502 3.44509 -0.004386 -0.002619 -0.011203
2.71515 13.69202 4.71383 0.002349 -0.277052 -0.170949
4.64203 13.63889 3.34894 -0.019749 0.024504 -0.020872
2.68750 11.60609 0.72234 -0.015820 0.018206 -0.033137
2.64271 5.80133 4.78989 0.003898 0.001765 0.006412
4.60173 11.62330 2.11197 -0.005566 0.005640 -0.004448
4.55886 5.79184 3.40240 0.001819 -0.003383 -0.008595
2.66959 7.78597 6.11719 0.004498 0.019524 -0.011116
2.67858 9.71800 10.18088 -0.001308 -0.010106 0.010645
4.58653 7.79708 7.51493 0.000686 0.004215 0.010406
4.59226 9.77181 8.80294 -0.004865 0.005202 -0.012125
2.67390 13.59343 10.30294 -0.012915 0.019155 0.043071
4.57734 13.68359 8.91394 -0.010538 -0.151167 0.097681
2.68014 11.74197 6.09710 -0.013729 0.070445 -0.003355
2.64275 5.78693 10.21699 0.004015 -0.003657 0.009840
4.59899 11.75952 7.50382 -0.014461 -0.004649 -0.000251
4.55837 5.80616 8.83136 0.004527 -0.001098 -0.009476
4.59056 16.70641 8.04654 -0.048413 -0.039280 0.040621
2.74328 15.04504 5.63083 -0.084092 -0.372048 0.156145
0.85749 14.93129 2.29093 -0.017267 -0.016944 0.031060
2.55840 4.50348 5.86500 0.005888 -0.000162 -0.000229
0.64063 4.48051 2.34004 0.006529 -0.004402 0.002115
2.77581 14.91146 0.50450 -0.013234 -0.030881 -0.012007
0.96793 15.16225 8.16992 -0.049503 0.184106 -0.139978
2.55721 4.48157 0.44580 0.005789 -0.005125 -0.002507
0.64294 4.52329 7.74321 0.005171 -0.009202 0.001130
6.53434 15.05312 5.69688 0.010714 -0.062138 -0.018247
4.70788 14.93697 2.28384 0.003719 -0.009599 0.027678
6.38903 4.51096 5.86837 0.005665 -0.001571 -0.002419
4.47446 4.48391 2.33917 0.006445 -0.004124 0.002857
6.60619 14.92754 0.48263 -0.005294 -0.013475 -0.023712
4.55088 15.06931 8.04721 0.047140 -0.087627 0.015081
6.38991 4.48249 0.44517 0.006248 -0.004841 -0.003305
4.47338 4.51750 7.74532 0.006421 -0.005329 0.001839
0.09255 15.03245 1.63817 -0.002562 -0.021425 0.008146
7.15008 4.42583 6.52000 -0.002586 0.003131 -0.004336
1.40002 4.39004 1.68897 -0.003640 0.003000 0.003157
2.00848 15.03334 1.15128 0.024200 -0.004252 -0.013950
0.27379 15.80350 7.91393 -0.038521 -0.155900 0.152042
7.14866 4.39272 1.09733 -0.003095 0.002695 -0.004256
1.40525 4.43271 7.09401 -0.000968 -0.000338 0.000388
7.23685 15.73849 5.66373 -0.063612 0.019081 -0.065933
3.93451 15.04081 1.63936 -0.004846 -0.010859 0.029304
3.31853 4.41765 6.51724 -0.000507 0.004027 -0.003329
5.23320 4.39333 1.68724 -0.003150 0.004316 0.004381
5.84284 15.03924 1.13643 -0.022886 0.016972 0.017078
3.31660 4.39199 1.09702 -0.002886 0.003637 -0.002545
5.23529 4.43037 7.09488 -0.002072 0.000753 0.002630
3.44894 18.41092 6.97551 -0.092870 -0.986967 0.064742
3.48385 17.30634 6.94654 -0.048031 0.708480 0.125021
6.14456 17.08728 7.81741 -0.191990 -0.007396 0.002718
2.78165 17.19635 4.23197 -0.060351 0.023175 0.347285
4.26913 17.23581 9.52201 0.123106 -0.037782 -0.009842
0.97405 16.92607 5.99559 -0.136250 -0.000849 -0.184042
3.38417 19.91019 7.07498 0.320765 -0.022359 -0.445481
4.38226 19.34578 5.66384 -0.034858 0.759611 0.042720
-----------------------------------------------------------------------------------
total drift: 0.004846 0.004455 0.001177
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0584509438 eV
energy without entropy= -444.0170913349 energy(sigma->0) = -444.04466441
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.165 1.792
6 0.710 0.923 0.151 1.784
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.629 0.956 0.483 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.711 0.922 0.151 1.785
17 0.705 0.920 0.169 1.795
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.913 0.054 1.694
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.707
25 0.723 0.933 0.062 1.719
26 0.703 0.920 0.173 1.796
27 0.711 0.921 0.152 1.783
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.711 0.924 0.152 1.787
37 0.703 0.920 0.174 1.798
38 0.725 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.148 1.770
42 0.628 0.954 0.483 2.065
43 1.236 2.985 0.005 4.226
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.242 2.950 0.009 4.202
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.236 2.978 0.005 4.219
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 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.127 0.004 0.000 0.131
74 0.963 2.255 0.007 3.225
75 1.472 3.751 0.005 5.228
76 1.474 3.746 0.006 5.226
77 1.474 3.750 0.006 5.229
78 1.471 3.757 0.005 5.233
79 1.499 3.573 0.002 5.073
80 1.501 3.557 0.002 5.060
--------------------------------------------------
tot 61.81 110.38 5.02 177.21
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 834.030
User time (sec): 831.946
System time (sec): 2.084
Elapsed time (sec): 834.123
Maximum memory used (kb): 1600720.
Average memory used (kb): N/A
Minor page faults: 182285
Major page faults: 0
Voluntary context switches: 9246