./iterations/neb0_image06_iter21_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 12:47:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.306- 44 1.68 5 2.35 9 2.35 26 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.326 0.658 0.522- 76 1.60 43 1.63 78 1.65 74 1.72
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 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 37 2.35 17 2.35 7 2.36
17 0.100 0.542 0.825- 48 1.64 16 2.35 36 2.36 20 2.43
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.43
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.353 0.540 0.433- 43 1.67 6 2.35 27 2.36 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.197- 25 2.33 7 2.36 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 37 2.34 28 2.35 17 2.36
37 0.599 0.540 0.825- 56 1.67 36 2.34 16 2.35 40 2.39
38 0.351 0.463 0.563- 23 2.37 20 2.37 40 2.37 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.605 0.659 0.743- 75 1.60 77 1.60 56 1.62 74 1.75
43 0.353 0.594 0.519- 11 1.63 26 1.67
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 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.125 0.602 0.770- 63 0.95 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 0.860 0.593 0.532- 66 0.97 5 1.66
52 0.614 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.596 0.743- 42 1.62 37 1.67
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.065 0.625 0.715- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.947 0.621 0.527- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.438 0.750 0.651- 79 0.98
74 0.464 0.685 0.631- 11 1.72 80 1.75 42 1.75
75 0.801 0.679 0.720- 42 1.60
76 0.316 0.677 0.382- 11 1.60
77 0.546 0.681 0.876- 42 1.60
78 0.125 0.668 0.573- 11 1.65
79 0.434 0.788 0.663- 73 0.98
80 0.579 0.709 0.504- 74 1.75
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)
0.848949900 0.307548020 0.062943780
0.849493310 0.385224140 0.444491630
0.098840230 0.307309790 0.192483380
0.098889880 0.383415540 0.317616550
0.858104240 0.541858270 0.437106520
0.102756340 0.537450660 0.306375000
0.847368010 0.458903690 0.066423210
0.845291620 0.229659070 0.442014050
0.099315020 0.458480760 0.191892380
0.095120110 0.228901340 0.314004610
0.326353990 0.657966240 0.522369030
0.849349180 0.307949840 0.564953310
0.849292550 0.384258840 0.939180780
0.099080570 0.308815780 0.694064020
0.100013380 0.387114790 0.812697800
0.849490830 0.537144060 0.948863680
0.099941120 0.541977480 0.824831690
0.850843590 0.464082870 0.561529940
0.845349480 0.228886500 0.942479350
0.099889630 0.465025090 0.690558080
0.095448670 0.229958890 0.815011920
0.348974320 0.307542030 0.063059350
0.349557070 0.384784360 0.443639960
0.599007770 0.307712360 0.192462690
0.600006320 0.383777820 0.317977810
0.352531160 0.539570950 0.432754130
0.607003250 0.539739870 0.310374030
0.352569800 0.458803950 0.068000440
0.345139280 0.229373250 0.441832260
0.601144150 0.459993710 0.196941260
0.595262230 0.229218070 0.314087460
0.348643910 0.307661060 0.564866990
0.350337950 0.384330720 0.939723750
0.598950260 0.308267450 0.693268750
0.599716200 0.386339220 0.812142150
0.350960850 0.536903510 0.950646440
0.598956160 0.539833780 0.824653830
0.350742410 0.463241260 0.562742070
0.345377230 0.228889650 0.942639290
0.601018910 0.464713160 0.691172580
0.595297910 0.229621720 0.814922680
0.604717030 0.659499730 0.743428330
0.353376840 0.594255880 0.519378450
0.112079000 0.589773850 0.210632570
0.334290400 0.177955540 0.540727960
0.083991330 0.177167140 0.215982420
0.363266910 0.589140320 0.046430050
0.125024410 0.601991650 0.770481910
0.334157460 0.177304400 0.041065300
0.084356820 0.179219000 0.714236730
0.859548190 0.593237090 0.532330710
0.614183660 0.590945730 0.211381890
0.834087280 0.178318240 0.541107740
0.584382690 0.177536670 0.215907650
0.862405750 0.589786250 0.043830540
0.592500690 0.595553650 0.742695080
0.834259470 0.177320910 0.040949090
0.584171350 0.178743110 0.714541340
0.012752150 0.593689340 0.150150870
0.933324530 0.175095610 0.601328410
0.183047170 0.173696630 0.155837600
0.262961490 0.593647170 0.105875390
0.064965770 0.624912230 0.715210280
0.933268300 0.173841670 0.101145980
0.183871770 0.175602770 0.654373410
0.947286870 0.620956510 0.526521250
0.514268480 0.594305680 0.150777510
0.433373290 0.174645590 0.601006100
0.683373650 0.174009590 0.155720360
0.763417190 0.593763040 0.104439290
0.433240500 0.173896080 0.101206720
0.683560340 0.175363540 0.654478750
0.438178900 0.749536480 0.650958680
0.463546610 0.685257330 0.631204820
0.800935780 0.678853430 0.719614120
0.315684790 0.677235560 0.382327470
0.545707390 0.681095510 0.876006060
0.125327450 0.667675770 0.573324870
0.433633450 0.787870680 0.663468540
0.579138720 0.709485380 0.504368450
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)
0.84894990 0.30754802 0.06294378
0.84949331 0.38522414 0.44449163
0.09884023 0.30730979 0.19248338
0.09888988 0.38341554 0.31761655
0.85810424 0.54185827 0.43710652
0.10275634 0.53745066 0.30637500
0.84736801 0.45890369 0.06642321
0.84529162 0.22965907 0.44201405
0.09931502 0.45848076 0.19189238
0.09512011 0.22890134 0.31400461
0.32635399 0.65796624 0.52236903
0.84934918 0.30794984 0.56495331
0.84929255 0.38425884 0.93918078
0.09908057 0.30881578 0.69406402
0.10001338 0.38711479 0.81269780
0.84949083 0.53714406 0.94886368
0.09994112 0.54197748 0.82483169
0.85084359 0.46408287 0.56152994
0.84534948 0.22888650 0.94247935
0.09988963 0.46502509 0.69055808
0.09544867 0.22995889 0.81501192
0.34897432 0.30754203 0.06305935
0.34955707 0.38478436 0.44363996
0.59900777 0.30771236 0.19246269
0.60000632 0.38377782 0.31797781
0.35253116 0.53957095 0.43275413
0.60700325 0.53973987 0.31037403
0.35256980 0.45880395 0.06800044
0.34513928 0.22937325 0.44183226
0.60114415 0.45999371 0.19694126
0.59526223 0.22921807 0.31408746
0.34864391 0.30766106 0.56486699
0.35033795 0.38433072 0.93972375
0.59895026 0.30826745 0.69326875
0.59971620 0.38633922 0.81214215
0.35096085 0.53690351 0.95064644
0.59895616 0.53983378 0.82465383
0.35074241 0.46324126 0.56274207
0.34537723 0.22888965 0.94263929
0.60101891 0.46471316 0.69117258
0.59529791 0.22962172 0.81492268
0.60471703 0.65949973 0.74342833
0.35337684 0.59425588 0.51937845
0.11207900 0.58977385 0.21063257
0.33429040 0.17795554 0.54072796
0.08399133 0.17716714 0.21598242
0.36326691 0.58914032 0.04643005
0.12502441 0.60199165 0.77048191
0.33415746 0.17730440 0.04106530
0.08435682 0.17921900 0.71423673
0.85954819 0.59323709 0.53233071
0.61418366 0.59094573 0.21138189
0.83408728 0.17831824 0.54110774
0.58438269 0.17753667 0.21590765
0.86240575 0.58978625 0.04383054
0.59250069 0.59555365 0.74269508
0.83425947 0.17732091 0.04094909
0.58417135 0.17874311 0.71454134
0.01275215 0.59368934 0.15015087
0.93332453 0.17509561 0.60132841
0.18304717 0.17369663 0.15583760
0.26296149 0.59364717 0.10587539
0.06496577 0.62491223 0.71521028
0.93326830 0.17384167 0.10114598
0.18387177 0.17560277 0.65437341
0.94728687 0.62095651 0.52652125
0.51426848 0.59430568 0.15077751
0.43337329 0.17464559 0.60100610
0.68337365 0.17400959 0.15572036
0.76341719 0.59376304 0.10443929
0.43324050 0.17389608 0.10120672
0.68356034 0.17536354 0.65447875
0.43817890 0.74953648 0.65095868
0.46354661 0.68525733 0.63120482
0.80093578 0.67885343 0.71961412
0.31568479 0.67723556 0.38232747
0.54570739 0.68109551 0.87600606
0.12532745 0.66767577 0.57332487
0.43363345 0.78787068 0.66346854
0.57913872 0.70948538 0.50436845
position of ions in cartesian coordinates (Angst):
6.50558798 7.78902266 0.68213811
6.50975218 9.75626361 4.81707136
0.75742257 7.78298920 2.08599243
0.75780304 9.71045865 3.44209313
6.57573860 13.72321092 4.73703700
0.78743211 13.61158291 3.32026553
6.49346580 11.62228663 0.71984560
6.47755421 5.81639154 4.79022118
0.76106093 11.61157542 2.07958761
0.72891491 5.79720112 3.40294960
2.50088326 16.66378459 5.66104899
6.50864770 7.79919924 6.12254591
6.50821374 9.73181623 10.17814630
0.75926432 7.82113021 7.52175224
0.76641253 9.80414659 8.80741736
6.50973318 13.60381789 10.28308240
0.76585880 13.72623005 8.93891548
6.52009951 11.75345558 6.08544596
6.47799760 5.79682528 10.21389376
0.76546422 11.77731843 7.48375746
0.73143270 5.82398484 8.83249608
2.67422511 7.78887096 0.68339057
2.67869078 9.74512566 4.80784159
4.59025644 7.79318477 2.08576821
4.59790843 9.71963382 3.44600820
2.70148153 13.66528179 4.68986902
4.65152661 13.66955990 3.36360406
2.70177763 11.61976060 0.73693845
2.64483682 5.80915280 4.78825108
4.60662774 11.64989270 2.13430364
4.56155399 5.80522268 3.40384747
2.67169315 7.79188554 6.12161044
2.68467474 9.73363668 10.18403061
4.58981574 7.80724309 7.51313369
4.59568521 9.78450435 8.80139564
2.68944809 13.59772567 10.30240264
4.58986095 13.67193828 8.93698797
2.68777416 11.73214080 6.09858213
2.64666025 5.79690505 10.21562707
4.60566801 11.76941843 7.49041695
4.56182741 5.81544561 8.83152896
4.63400707 16.70262206 8.05672610
2.70796206 15.05024327 5.62863930
0.85887258 14.93673048 2.28267993
2.56170076 4.50693760 5.86000949
0.64363396 4.48697042 2.34065764
2.78375066 14.92068557 0.50317452
0.95807456 15.24616093 8.34991278
2.56068203 4.49044670 0.44503533
0.64643475 4.53893624 7.74036914
6.58680373 15.02444119 5.76900631
4.70655080 14.96640975 2.29080050
6.39169424 4.51612341 5.86412527
4.47818299 4.49632921 2.33984734
6.60870150 14.93704452 0.47500296
4.54039204 15.08311085 8.04877968
6.39301374 4.49086483 0.44377594
4.47656347 4.52688375 7.74367028
0.09772100 15.03589496 1.62722402
7.15215921 4.43450644 6.51675232
1.40270877 4.39907559 1.68885259
2.01510019 15.03482696 1.14739913
0.49783919 15.82665212 7.75091976
7.15172831 4.40274890 1.09614528
1.40902776 4.44735087 7.09161478
7.25915401 15.72646876 5.70604768
3.94089079 15.05150451 1.63401508
3.32098286 4.42310914 6.51325937
5.23676062 4.40700168 1.68758203
5.85014227 15.03776150 1.13183574
3.31996528 4.40412690 1.09680354
5.23819124 4.44129209 7.09275638
3.35780873 18.98291080 7.05460846
3.55220403 17.35496419 6.84053075
6.13765098 17.19277774 7.79864532
2.41912411 17.15180324 4.14338220
4.18181030 17.24956111 9.49350543
0.96039678 16.90969009 6.21327068
3.32297649 19.95377042 7.19018107
4.43799793 17.96856863 5.46597203
--------------------------------------------------------------------------------------------------------
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 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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 2346
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092001E+04 (-0.1160914E+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 = 23342.53984834
-Hartree energ DENC = -37523.64693921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95052018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00920881
eigenvalues EBANDS = -536.93894872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.00104230 eV
energy without entropy = 2091.99183349 energy(sigma->0) = 2091.99797270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2229637E+04 (-0.2139399E+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 = 23342.53984834
-Hartree energ DENC = -37523.64693921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95052018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00723115
eigenvalues EBANDS = -2766.57353437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.63552101 eV
energy without entropy = -137.64275216 energy(sigma->0) = -137.63793140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3242945E+03 (-0.3203426E+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 = 23342.53984834
-Hartree energ DENC = -37523.64693921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95052018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.05080213
eigenvalues EBANDS = -3090.80995448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.92997440 eV
energy without entropy = -461.87917227 energy(sigma->0) = -461.91304036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1336586E+02 (-0.1324293E+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 = 23342.53984834
-Hartree energ DENC = -37523.64693921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95052018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02426875
eigenvalues EBANDS = -3104.20234696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.29583351 eV
energy without entropy = -475.27156475 energy(sigma->0) = -475.28774392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4650679E+00 (-0.4647315E+00)
number of electron 325.9999842 magnetization
augmentation part 12.2545649 magnetization
Broyden mixing:
rms(total) = 0.42918E+01 rms(broyden)= 0.42885E+01
rms(prec ) = 0.44929E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -37523.64693921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.95052018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02512091
eigenvalues EBANDS = -3104.66656265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.76090136 eV
energy without entropy = -475.73578044 energy(sigma->0) = -475.75252772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2551178E+02 (-0.1874275E+02)
number of electron 325.9999868 magnetization
augmentation part 8.8699908 magnetization
Broyden mixing:
rms(total) = 0.31141E+01 rms(broyden)= 0.31111E+01
rms(prec ) = 0.32955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7440
0.7440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -37931.16556991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57458168
PAW double counting = 19866.12454185 -19197.32291433
entropy T*S EENTRO = 0.02259316
eigenvalues EBANDS = -2691.90407653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.24912153 eV
energy without entropy = -450.27171469 energy(sigma->0) = -450.25665259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2654013E+01 (-0.6507881E+01)
number of electron 325.9999860 magnetization
augmentation part 9.3870914 magnetization
Broyden mixing:
rms(total) = 0.17606E+01 rms(broyden)= 0.17576E+01
rms(prec ) = 0.18886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8742
1.2184 0.5301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -37951.20901352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.87506526
PAW double counting = 25157.58174357 -24487.89519463
entropy T*S EENTRO = -0.01318318
eigenvalues EBANDS = -2671.35624821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.59510816 eV
energy without entropy = -447.58192498 energy(sigma->0) = -447.59071377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1454984E+01 (-0.1609894E+01)
number of electron 325.9999864 magnetization
augmentation part 9.0580243 magnetization
Broyden mixing:
rms(total) = 0.10019E+01 rms(broyden)= 0.99751E+00
rms(prec ) = 0.10389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
1.4118 1.0398 0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -37995.14494151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.99113541
PAW double counting = 30083.50711290 -29414.20862055
entropy T*S EENTRO = 0.00362107
eigenvalues EBANDS = -2629.71015430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14012443 eV
energy without entropy = -446.14374550 energy(sigma->0) = -446.14133145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6165989E+00 (-0.5734358E+00)
number of electron 325.9999872 magnetization
augmentation part 8.9944066 magnetization
Broyden mixing:
rms(total) = 0.69811E+00 rms(broyden)= 0.69697E+00
rms(prec ) = 0.73248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
1.5766 0.5084 0.9381 0.9381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38011.89600830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.21751185
PAW double counting = 32968.57656311 -32299.42233866
entropy T*S EENTRO = 0.00329314
eigenvalues EBANDS = -2614.42426923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52352554 eV
energy without entropy = -445.52681869 energy(sigma->0) = -445.52462326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4706635E+00 (-0.1418603E+00)
number of electron 325.9999865 magnetization
augmentation part 9.1533547 magnetization
Broyden mixing:
rms(total) = 0.34970E+00 rms(broyden)= 0.34912E+00
rms(prec ) = 0.38386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
2.0547 1.1752 1.1752 0.5014 0.5719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38021.94377352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.21661695
PAW double counting = 33775.65878990 -33106.08366201
entropy T*S EENTRO = 0.02071423
eigenvalues EBANDS = -2605.34327015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05286205 eV
energy without entropy = -445.07357628 energy(sigma->0) = -445.05976679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2018655E+00 (-0.4355238E+00)
number of electron 325.9999863 magnetization
augmentation part 9.4663177 magnetization
Broyden mixing:
rms(total) = 0.81529E+00 rms(broyden)= 0.81112E+00
rms(prec ) = 0.90912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
2.1681 0.9963 0.9963 0.6192 0.6192 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38039.37248704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64801359
PAW double counting = 34480.60173877 -33810.93324385
entropy T*S EENTRO = -0.05103509
eigenvalues EBANDS = -2589.56943646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25472753 eV
energy without entropy = -445.20369245 energy(sigma->0) = -445.23771584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3684558E+00 (-0.3150526E+00)
number of electron 325.9999866 magnetization
augmentation part 9.1819185 magnetization
Broyden mixing:
rms(total) = 0.13952E+00 rms(broyden)= 0.12867E+00
rms(prec ) = 0.13559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
2.3447 1.2760 0.9303 0.9303 0.7099 0.5185 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38039.04486794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92461473
PAW double counting = 34675.92610906 -34006.36709247
entropy T*S EENTRO = -0.02693480
eigenvalues EBANDS = -2589.71982283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88627170 eV
energy without entropy = -444.85933690 energy(sigma->0) = -444.87729343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4828527E-01 (-0.1587029E-01)
number of electron 325.9999866 magnetization
augmentation part 9.1601965 magnetization
Broyden mixing:
rms(total) = 0.57598E-01 rms(broyden)= 0.56669E-01
rms(prec ) = 0.61197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0995
2.3170 2.3170 0.9905 0.9905 0.6910 0.6910 0.5235 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38043.28629981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30977519
PAW double counting = 34814.43759037 -34144.87006457
entropy T*S EENTRO = -0.02796141
eigenvalues EBANDS = -2585.91931928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93455697 eV
energy without entropy = -444.90659556 energy(sigma->0) = -444.92523650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2076774E-01 (-0.3361230E-02)
number of electron 325.9999867 magnetization
augmentation part 9.1333628 magnetization
Broyden mixing:
rms(total) = 0.13223E+00 rms(broyden)= 0.13184E+00
rms(prec ) = 0.14767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
2.4424 2.4424 0.9440 0.9440 0.8246 0.7966 0.6663 0.5532 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38045.09919938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46079808
PAW double counting = 34693.41283737 -34023.79329117
entropy T*S EENTRO = -0.01520851
eigenvalues EBANDS = -2584.34298365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95532471 eV
energy without entropy = -444.94011620 energy(sigma->0) = -444.95025521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1563828E-01 (-0.1557866E-02)
number of electron 325.9999866 magnetization
augmentation part 9.1788461 magnetization
Broyden mixing:
rms(total) = 0.21074E-01 rms(broyden)= 0.19062E-01
rms(prec ) = 0.22565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
2.5621 2.5621 1.0062 1.0062 1.0583 0.7973 0.7973 0.5315 0.5315 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38046.39295618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49540563
PAW double counting = 34620.30759874 -33950.66051339
entropy T*S EENTRO = -0.02748899
eigenvalues EBANDS = -2583.08345479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93968643 eV
energy without entropy = -444.91219744 energy(sigma->0) = -444.93052343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4733803E-02 (-0.8200494E-03)
number of electron 325.9999866 magnetization
augmentation part 9.1871894 magnetization
Broyden mixing:
rms(total) = 0.26625E-01 rms(broyden)= 0.26461E-01
rms(prec ) = 0.30434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
2.8083 2.4858 1.2222 1.2222 1.1469 0.8198 0.8198 0.6715 0.5545 0.5545
0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38047.00627688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53511136
PAW double counting = 34577.61506740 -33907.96602233
entropy T*S EENTRO = -0.02572919
eigenvalues EBANDS = -2582.51829315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94442023 eV
energy without entropy = -444.91869105 energy(sigma->0) = -444.93584384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1739194E-02 (-0.2209282E-03)
number of electron 325.9999866 magnetization
augmentation part 9.1875380 magnetization
Broyden mixing:
rms(total) = 0.30577E-01 rms(broyden)= 0.30565E-01
rms(prec ) = 0.34692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
2.8508 2.3749 1.3251 1.3251 0.9814 0.9814 0.8786 0.8786 0.6958 0.5393
0.5393 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38047.02826620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54989800
PAW double counting = 34572.41163949 -33902.76725635
entropy T*S EENTRO = -0.02465206
eigenvalues EBANDS = -2582.50924485
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94615943 eV
energy without entropy = -444.92150736 energy(sigma->0) = -444.93794207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3075226E-04 (-0.2553476E-03)
number of electron 325.9999866 magnetization
augmentation part 9.1772933 magnetization
Broyden mixing:
rms(total) = 0.63467E-02 rms(broyden)= 0.58675E-02
rms(prec ) = 0.75268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
2.7711 2.3177 1.4122 1.4122 1.0516 1.0516 0.8161 0.8161 0.7646 0.7646
0.5403 0.5403 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38046.77285682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55486607
PAW double counting = 34585.97211422 -33916.33019850
entropy T*S EENTRO = -0.02631384
eigenvalues EBANDS = -2582.76546236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94612868 eV
energy without entropy = -444.91981483 energy(sigma->0) = -444.93735740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1156023E-02 (-0.5088768E-04)
number of electron 325.9999866 magnetization
augmentation part 9.1746657 magnetization
Broyden mixing:
rms(total) = 0.98549E-02 rms(broyden)= 0.98134E-02
rms(prec ) = 0.11262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.9125 2.3535 1.8717 1.2451 0.9537 0.9537 0.9816 0.9816 0.8040 0.8040
0.2762 0.5396 0.5396 0.6412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38046.75200268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56065272
PAW double counting = 34590.18956323 -33920.55219368
entropy T*S EENTRO = -0.02648553
eigenvalues EBANDS = -2582.78854130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94728470 eV
energy without entropy = -444.92079917 energy(sigma->0) = -444.93845619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1393483E-02 (-0.2448863E-04)
number of electron 325.9999866 magnetization
augmentation part 9.1764085 magnetization
Broyden mixing:
rms(total) = 0.33679E-02 rms(broyden)= 0.33543E-02
rms(prec ) = 0.44659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.8363 2.7134 1.8740 1.3755 1.3755 1.0041 1.0041 0.9411 0.9411 0.9052
0.9052 0.2762 0.7082 0.5408 0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38046.71467243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56530835
PAW double counting = 34581.27555589 -33911.63718021
entropy T*S EENTRO = -0.02639221
eigenvalues EBANDS = -2582.83302013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94867818 eV
energy without entropy = -444.92228598 energy(sigma->0) = -444.93988078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1500643E-02 (-0.3655678E-04)
number of electron 325.9999866 magnetization
augmentation part 9.1782613 magnetization
Broyden mixing:
rms(total) = 0.41698E-02 rms(broyden)= 0.41440E-02
rms(prec ) = 0.48418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
4.0504 2.7560 1.9872 1.9872 1.0088 1.0088 1.1250 1.1250 0.8763 0.8763
0.8884 0.8884 0.2762 0.7103 0.5404 0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38046.50367942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56316979
PAW double counting = 34575.88363163 -33906.24191722
entropy T*S EENTRO = -0.02642581
eigenvalues EBANDS = -2583.04668035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95017883 eV
energy without entropy = -444.92375301 energy(sigma->0) = -444.94137022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1013622E-02 (-0.1830428E-04)
number of electron 325.9999866 magnetization
augmentation part 9.1775179 magnetization
Broyden mixing:
rms(total) = 0.24479E-02 rms(broyden)= 0.24278E-02
rms(prec ) = 0.26096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
4.0074 2.7285 2.3472 1.5608 1.1120 1.1120 1.2893 1.0691 1.0691 0.8730
0.8730 0.2762 0.7988 0.7988 0.5403 0.5403 0.6754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38046.18881235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56075854
PAW double counting = 34574.15347709 -33904.51019447
entropy T*S EENTRO = -0.02652046
eigenvalues EBANDS = -2583.36162334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95119245 eV
energy without entropy = -444.92467199 energy(sigma->0) = -444.94235229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1009006E-03 (-0.5409295E-05)
number of electron 325.9999866 magnetization
augmentation part 9.1776527 magnetization
Broyden mixing:
rms(total) = 0.19752E-02 rms(broyden)= 0.19740E-02
rms(prec ) = 0.21527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
4.1707 2.7251 2.4730 1.5271 1.1865 1.1865 1.0060 1.0060 0.9772 0.9772
0.8995 0.8995 0.2762 0.7032 0.5405 0.5405 0.7033 0.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38046.14349818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56146652
PAW double counting = 34576.82206874 -33907.17950657
entropy T*S EENTRO = -0.02649486
eigenvalues EBANDS = -2583.40705155
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95129335 eV
energy without entropy = -444.92479849 energy(sigma->0) = -444.94246173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.7871870E-04 (-0.7464422E-06)
number of electron 325.9999866 magnetization
augmentation part 9.1771901 magnetization
Broyden mixing:
rms(total) = 0.26460E-02 rms(broyden)= 0.26435E-02
rms(prec ) = 0.29535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
5.6154 2.5703 2.5703 1.8253 1.8253 1.2588 1.2588 1.0197 1.0197 0.2762
0.8844 0.8844 0.9615 0.9087 0.9087 0.5404 0.5404 0.7507 0.6633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38046.10472075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56252647
PAW double counting = 34579.01768708 -33909.37530444
entropy T*S EENTRO = -0.02650502
eigenvalues EBANDS = -2583.44677796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95137207 eV
energy without entropy = -444.92486705 energy(sigma->0) = -444.94253706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1911099E-03 (-0.4523143E-05)
number of electron 325.9999866 magnetization
augmentation part 9.1777395 magnetization
Broyden mixing:
rms(total) = 0.10853E-02 rms(broyden)= 0.10635E-02
rms(prec ) = 0.11788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
6.0158 2.5800 2.5800 1.9519 1.9519 1.0636 1.0636 1.1363 1.0656 1.0656
0.8983 0.8983 0.8391 0.8391 0.2762 0.8162 0.8162 0.6913 0.5404 0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38045.99687073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56381281
PAW double counting = 34580.48008334 -33910.83740496
entropy T*S EENTRO = -0.02641615
eigenvalues EBANDS = -2583.55649004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95156318 eV
energy without entropy = -444.92514703 energy(sigma->0) = -444.94275779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3518213E-04 (-0.1193832E-05)
number of electron 325.9999866 magnetization
augmentation part 9.1779319 magnetization
Broyden mixing:
rms(total) = 0.13755E-02 rms(broyden)= 0.13730E-02
rms(prec ) = 0.15424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
6.7248 2.6050 2.6050 2.1100 2.1100 1.1594 1.1594 1.0188 1.0188 0.2762
1.0827 1.0827 0.8640 0.8640 0.5404 0.5404 0.9445 0.9445 0.7748 0.7748
0.6943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38045.92788592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56222340
PAW double counting = 34580.12048254 -33910.47770050
entropy T*S EENTRO = -0.02640073
eigenvalues EBANDS = -2583.62403970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95159836 eV
energy without entropy = -444.92519763 energy(sigma->0) = -444.94279812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2259031E-04 (-0.8516502E-06)
number of electron 325.9999866 magnetization
augmentation part 9.1777755 magnetization
Broyden mixing:
rms(total) = 0.49167E-03 rms(broyden)= 0.48648E-03
rms(prec ) = 0.56021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
7.1593 2.6059 2.6059 2.2750 1.8837 1.3191 1.3191 1.0914 1.0914 0.2762
1.0026 1.0026 0.9103 0.9103 0.8502 0.8502 0.8891 0.8410 0.8410 0.5404
0.5404 0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38045.86323172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56125819
PAW double counting = 34579.82809210 -33910.18572284
entropy T*S EENTRO = -0.02643516
eigenvalues EBANDS = -2583.68730406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95162095 eV
energy without entropy = -444.92518579 energy(sigma->0) = -444.94280923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1559806E-04 (-0.3553486E-06)
number of electron 325.9999866 magnetization
augmentation part 9.1777583 magnetization
Broyden mixing:
rms(total) = 0.41595E-03 rms(broyden)= 0.41571E-03
rms(prec ) = 0.46324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
7.4008 2.7902 2.7902 2.3555 1.5981 1.5981 1.0743 1.0743 1.2996 1.2996
0.9816 0.9816 0.2762 0.9608 0.9608 0.8736 0.8736 0.5404 0.5404 0.8613
0.6965 0.7602 0.7602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38045.82227167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56087583
PAW double counting = 34579.34158196 -33909.69924266
entropy T*S EENTRO = -0.02645922
eigenvalues EBANDS = -2583.72784333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95163655 eV
energy without entropy = -444.92517733 energy(sigma->0) = -444.94281681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1084519E-04 (-0.1757452E-06)
number of electron 325.9999866 magnetization
augmentation part 9.1777363 magnetization
Broyden mixing:
rms(total) = 0.22345E-03 rms(broyden)= 0.22279E-03
rms(prec ) = 0.24446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4481
7.5791 3.0201 2.7814 2.2321 1.5411 1.5411 1.1481 1.1481 1.4237 1.4237
0.2762 0.9597 0.9597 0.5404 0.5404 0.9466 0.9466 0.8936 0.8936 0.6909
0.8607 0.8262 0.7903 0.7903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38045.78756357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56079530
PAW double counting = 34579.38867375 -33909.74618907
entropy T*S EENTRO = -0.02648051
eigenvalues EBANDS = -2583.76260585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95164739 eV
energy without entropy = -444.92516688 energy(sigma->0) = -444.94282056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.7458453E-05 (-0.1568679E-06)
number of electron 325.9999866 magnetization
augmentation part 9.1777363 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23342.53984834
-Hartree energ DENC = -38045.76848516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56119658
PAW double counting = 34579.73232066 -33910.08998790
entropy T*S EENTRO = -0.02648899
eigenvalues EBANDS = -2583.78193259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95165485 eV
energy without entropy = -444.92516586 energy(sigma->0) = -444.94282519
--------------------------------------------------------------------------------------------------------
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 -89.5369 2 -89.5729 3 -89.5376 4 -89.5571 5 -89.7673
6 -89.7306 7 -89.4212 8 -89.8895 9 -89.4330 10 -89.8824
11 -91.2899 12 -89.5133 13 -89.5568 14 -89.5285 15 -89.6180
16 -89.6708 17 -89.7346 18 -89.5274 19 -89.8755 20 -89.5475
21 -89.8862 22 -89.5349 23 -89.5963 24 -89.5384 25 -89.5420
26 -89.9061 27 -89.7361 28 -89.3958 29 -89.8933 30 -89.4248
31 -89.8849 32 -89.5199 33 -89.5595 34 -89.5207 35 -89.6018
36 -89.6380 37 -89.9008 38 -89.5743 39 -89.8752 40 -89.5891
41 -89.8870 42 -91.1341 43 -76.7183 44 -76.5692 45 -76.6857
46 -76.6863 47 -76.4705 48 -76.3710 49 -76.6858 50 -76.6875
51 -76.4570 52 -76.5322 53 -76.6797 54 -76.6858 55 -76.5428
56 -76.7837 57 -76.6868 58 -76.6811 59 -39.7805 60 -39.9912
61 -40.0212 62 -39.6958 63 -40.6472 64 -40.0186 65 -39.9951
66 -40.4791 67 -39.6840 68 -40.0010 69 -40.0187 70 -39.7624
71 -40.0207 72 -39.9888 73 -38.4232 74 -70.1941 75 -81.2168
76 -81.0392 77 -81.0129 78 -81.5398 79 -78.3855 80 -80.2870
E-fermi : -0.4460 XC(G=0): -5.5293 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7307 2.00000
2 -25.5233 2.00000
3 -25.1135 2.00000
4 -25.0065 2.00000
5 -23.5673 2.00000
6 -22.6455 2.00000
7 -21.4213 2.00000
8 -21.3779 2.00000
9 -21.3466 2.00000
10 -20.8904 2.00000
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14 -20.8624 2.00000
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17 -20.7376 2.00000
18 -20.7312 2.00000
19 -20.6767 2.00000
20 -20.4502 2.00000
21 -20.3899 2.00000
22 -20.1871 2.00000
23 -16.3189 2.00000
24 -12.0767 2.00000
25 -11.4291 2.00000
26 -11.1214 2.00000
27 -11.0034 2.00000
28 -10.8343 2.00000
29 -10.7241 2.00000
30 -10.4837 2.00000
31 -10.4550 2.00000
32 -10.3594 2.00000
33 -10.2738 2.00000
34 -10.0802 2.00000
35 -10.0634 2.00000
36 -9.9595 2.00000
37 -9.9520 2.00000
38 -9.8734 2.00000
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40 -9.7735 2.00000
41 -9.5707 2.00000
42 -9.4551 2.00000
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51 -8.6868 2.00000
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55 -8.2432 2.00000
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62 -7.4874 2.00000
63 -7.4421 2.00000
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65 -7.3482 2.00000
66 -7.3304 2.00000
67 -7.3093 2.00000
68 -6.9551 2.00000
69 -6.8315 2.00000
70 -6.7767 2.00000
71 -6.7329 2.00000
72 -6.6729 2.00000
73 -6.5828 2.00000
74 -6.5720 2.00000
75 -6.5277 2.00000
76 -6.4738 2.00000
77 -6.4553 2.00000
78 -6.3468 2.00000
79 -6.2469 2.00000
80 -6.1695 2.00000
81 -6.1069 2.00000
82 -6.0642 2.00000
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84 -5.9045 2.00000
85 -5.8849 2.00000
86 -5.7158 2.00000
87 -5.6293 2.00000
88 -5.5124 2.00000
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91 -5.4204 2.00000
92 -5.4038 2.00000
93 -5.3438 2.00000
94 -5.2837 2.00000
95 -5.2657 2.00000
96 -5.0972 2.00000
97 -5.0683 2.00000
98 -4.9337 2.00000
99 -4.8656 2.00000
100 -4.7561 2.00000
101 -4.7140 2.00000
102 -4.7078 2.00000
103 -4.6793 2.00000
104 -4.6074 2.00000
105 -4.5720 2.00000
106 -4.5261 2.00000
107 -4.4583 2.00000
108 -4.4312 2.00000
109 -4.4156 2.00000
110 -4.3708 2.00000
111 -4.3459 2.00000
112 -4.3269 2.00000
113 -4.2971 2.00000
114 -4.2220 2.00000
115 -4.1908 2.00000
116 -4.1789 2.00000
117 -4.1458 2.00000
118 -4.1234 2.00000
119 -3.9644 2.00000
120 -3.9212 2.00000
121 -3.8737 2.00000
122 -3.8194 2.00000
123 -3.8108 2.00000
124 -3.7863 2.00000
125 -3.7470 2.00000
126 -3.5576 2.00000
127 -3.4812 2.00000
128 -3.4447 2.00000
129 -3.4360 2.00000
130 -3.3777 2.00000
131 -3.2869 2.00000
132 -3.2454 2.00000
133 -3.2075 2.00000
134 -3.1876 2.00000
135 -3.1778 2.00000
136 -2.9092 2.00000
137 -2.8778 2.00000
138 -2.7110 2.00000
139 -2.5851 2.00000
140 -2.4140 2.00000
141 -2.3909 2.00000
142 -2.3856 2.00000
143 -2.2736 2.00000
144 -2.1774 2.00000
145 -2.0662 2.00000
146 -2.0577 2.00000
147 -2.0318 2.00000
148 -2.0140 2.00000
149 -1.9703 2.00000
150 -1.9510 2.00000
151 -1.9248 2.00000
152 -1.8901 2.00000
153 -1.8466 2.00000
154 -1.8272 2.00000
155 -1.6806 2.00000
156 -1.6557 2.00000
157 -1.5766 2.00000
158 -1.4920 2.00000
159 -1.3793 2.00000
160 -1.1601 2.00001
161 -0.9859 2.00091
162 -0.7110 2.06822
163 -0.3993 0.61647
164 -0.3522 0.29508
165 0.5881 -0.00000
166 0.9166 -0.00000
167 0.9195 -0.00000
168 0.9700 -0.00000
169 0.9819 -0.00000
170 0.9852 -0.00000
171 1.1518 -0.00000
172 1.1795 -0.00000
173 1.2187 -0.00000
174 1.2709 -0.00000
175 1.3107 -0.00000
176 1.4745 -0.00000
177 1.5023 -0.00000
178 1.6561 -0.00000
179 1.7856 -0.00000
180 1.8489 -0.00000
181 1.9667 -0.00000
182 1.9768 -0.00000
183 2.3417 -0.00000
184 2.3479 -0.00000
185 2.4263 -0.00000
186 2.4810 -0.00000
187 2.5207 -0.00000
188 2.5418 -0.00000
189 2.6581 -0.00000
190 2.7007 -0.00000
191 2.7326 -0.00000
192 2.7562 -0.00000
193 2.7794 -0.00000
194 2.7971 -0.00000
195 2.8365 -0.00000
196 3.0845 -0.00000
197 3.0972 -0.00000
198 3.1531 -0.00000
199 3.2600 -0.00000
200 3.3733 -0.00000
201 3.4221 -0.00000
202 3.4520 -0.00000
203 3.4857 -0.00000
204 3.4938 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.7283 2.00000
2 -25.5246 2.00000
3 -25.1129 2.00000
4 -25.0058 2.00000
5 -23.5667 2.00000
6 -22.6446 2.00000
7 -21.2644 2.00000
8 -21.2621 2.00000
9 -21.2311 2.00000
10 -21.2290 2.00000
11 -21.1933 2.00000
12 -21.1496 2.00000
13 -20.8529 2.00000
14 -20.7851 2.00000
15 -20.7249 2.00000
16 -20.6747 2.00000
17 -20.5711 2.00000
18 -20.5686 2.00000
19 -20.5319 2.00000
20 -20.5286 2.00000
21 -20.3728 2.00000
22 -20.3237 2.00000
23 -16.3177 2.00000
24 -11.5535 2.00000
25 -11.5434 2.00000
26 -10.9759 2.00000
27 -10.9632 2.00000
28 -10.9089 2.00000
29 -10.6848 2.00000
30 -10.5687 2.00000
31 -10.5526 2.00000
32 -10.5388 2.00000
33 -10.4472 2.00000
34 -10.3551 2.00000
35 -10.3048 2.00000
36 -10.1544 2.00000
37 -10.0449 2.00000
38 -10.0197 2.00000
39 -10.0137 2.00000
40 -9.7450 2.00000
41 -9.5548 2.00000
42 -9.5171 2.00000
43 -9.3596 2.00000
44 -9.3287 2.00000
45 -9.2452 2.00000
46 -9.1777 2.00000
47 -9.1582 2.00000
48 -9.0988 2.00000
49 -9.0956 2.00000
50 -8.8009 2.00000
51 -8.4790 2.00000
52 -8.4041 2.00000
53 -8.2256 2.00000
54 -8.1716 2.00000
55 -8.1683 2.00000
56 -8.0953 2.00000
57 -8.0385 2.00000
58 -7.8546 2.00000
59 -7.7907 2.00000
60 -7.6681 2.00000
61 -7.4717 2.00000
62 -7.3691 2.00000
63 -7.2630 2.00000
64 -7.2542 2.00000
65 -7.2167 2.00000
66 -7.1957 2.00000
67 -7.1490 2.00000
68 -7.1325 2.00000
69 -6.8943 2.00000
70 -6.6380 2.00000
71 -6.5468 2.00000
72 -6.5194 2.00000
73 -6.4024 2.00000
74 -6.3955 2.00000
75 -6.2483 2.00000
76 -6.2374 2.00000
77 -6.1382 2.00000
78 -6.0778 2.00000
79 -6.0380 2.00000
80 -5.9482 2.00000
81 -5.9041 2.00000
82 -5.7391 2.00000
83 -5.7190 2.00000
84 -5.6480 2.00000
85 -5.6188 2.00000
86 -5.5634 2.00000
87 -5.5169 2.00000
88 -5.4751 2.00000
89 -5.3979 2.00000
90 -5.3752 2.00000
91 -5.2705 2.00000
92 -5.2271 2.00000
93 -5.1953 2.00000
94 -5.1708 2.00000
95 -5.1376 2.00000
96 -5.0832 2.00000
97 -5.0798 2.00000
98 -5.0611 2.00000
99 -4.9347 2.00000
100 -4.8953 2.00000
101 -4.8723 2.00000
102 -4.8271 2.00000
103 -4.7318 2.00000
104 -4.7119 2.00000
105 -4.7014 2.00000
106 -4.6171 2.00000
107 -4.6105 2.00000
108 -4.5541 2.00000
109 -4.4656 2.00000
110 -4.4305 2.00000
111 -4.3780 2.00000
112 -4.3549 2.00000
113 -4.3349 2.00000
114 -4.3142 2.00000
115 -4.2352 2.00000
116 -4.2014 2.00000
117 -4.1577 2.00000
118 -4.0428 2.00000
119 -4.0304 2.00000
120 -3.9989 2.00000
121 -3.9778 2.00000
122 -3.8452 2.00000
123 -3.8050 2.00000
124 -3.7546 2.00000
125 -3.6954 2.00000
126 -3.6879 2.00000
127 -3.6486 2.00000
128 -3.6254 2.00000
129 -3.5548 2.00000
130 -3.5399 2.00000
131 -3.4202 2.00000
132 -3.3766 2.00000
133 -3.2057 2.00000
134 -3.1585 2.00000
135 -3.0981 2.00000
136 -3.0799 2.00000
137 -3.0037 2.00000
138 -2.9708 2.00000
139 -2.8279 2.00000
140 -2.8162 2.00000
141 -2.8014 2.00000
142 -2.7557 2.00000
143 -2.7163 2.00000
144 -2.6589 2.00000
145 -2.6157 2.00000
146 -2.5832 2.00000
147 -2.4478 2.00000
148 -2.4072 2.00000
149 -2.3537 2.00000
150 -2.0492 2.00000
151 -2.0394 2.00000
152 -1.9531 2.00000
153 -1.9349 2.00000
154 -1.9180 2.00000
155 -1.9005 2.00000
156 -1.7542 2.00000
157 -1.7456 2.00000
158 -1.6634 2.00000
159 -1.6513 2.00000
160 -1.6042 2.00000
161 -1.5848 2.00000
162 -1.4493 2.00000
163 -1.4393 2.00000
164 -0.3584 0.33176
165 0.6468 -0.00000
166 0.6667 -0.00000
167 1.1249 -0.00000
168 1.1370 -0.00000
169 1.7906 -0.00000
170 1.8257 -0.00000
171 1.8744 -0.00000
172 1.8869 -0.00000
173 1.8997 -0.00000
174 1.9415 -0.00000
175 2.0677 -0.00000
176 2.0700 -0.00000
177 2.2594 -0.00000
178 2.2806 -0.00000
179 2.4469 -0.00000
180 2.4621 -0.00000
181 2.5237 -0.00000
182 2.5353 -0.00000
183 2.6445 -0.00000
184 2.6506 -0.00000
185 2.6606 -0.00000
186 2.6767 -0.00000
187 2.6792 -0.00000
188 2.6811 -0.00000
189 2.8695 -0.00000
190 2.8741 -0.00000
191 2.9071 -0.00000
192 2.9398 -0.00000
193 3.0856 -0.00000
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195 3.6073 -0.00000
196 3.6192 -0.00000
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198 3.6871 -0.00000
199 3.7469 -0.00000
200 3.7707 -0.00000
201 3.7839 -0.00000
202 3.7920 -0.00000
203 3.8802 -0.00000
204 3.8973 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.7301 2.00000
2 -25.5229 2.00000
3 -25.1131 2.00000
4 -25.0062 2.00000
5 -23.5669 2.00000
6 -22.6449 2.00000
7 -21.4047 2.00000
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10 -20.8894 2.00000
11 -20.8892 2.00000
12 -20.8886 2.00000
13 -20.8834 2.00000
14 -20.8658 2.00000
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16 -20.7673 2.00000
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20 -20.4273 2.00000
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34 -10.0316 2.00000
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105 -4.6407 2.00000
106 -4.6055 2.00000
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112 -4.2864 2.00000
113 -4.2590 2.00000
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115 -4.2217 2.00000
116 -4.2062 2.00000
117 -4.1406 2.00000
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120 -4.0257 2.00000
121 -3.9090 2.00000
122 -3.8154 2.00000
123 -3.7537 2.00000
124 -3.7239 2.00000
125 -3.3693 2.00000
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127 -3.3093 2.00000
128 -3.2951 2.00000
129 -3.1969 2.00000
130 -3.1750 2.00000
131 -3.1477 2.00000
132 -3.1403 2.00000
133 -3.1297 2.00000
134 -3.1122 2.00000
135 -2.8938 2.00000
136 -2.8650 2.00000
137 -2.7328 2.00000
138 -2.6877 2.00000
139 -2.6566 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29453.16029-35031.82005 28921.13388 147.27873 -43.78800 -1.70879
Hartree 33889.44036-28726.99199 32883.22322 70.51182 -16.07706 12.87151
E(xc) -1328.16933 -1329.22313 -1327.06265 0.29631 -0.09019 -0.08847
Local -67607.98815 59493.41509-66023.74317 -212.76412 47.43752 -20.65460
n-local 897.41136 904.77439 908.59311 1.10335 -1.99402 0.72462
augment -23.27230 -19.98251 -24.72744 -0.77965 1.20342 2.04895
Kinetic 4571.97793 4545.70820 4495.59799 -6.35885 12.90660 6.58840
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8831817 -19.5633445 -22.4284028 -0.7124161 -0.4017237 -0.2183817
in kB -2.1962844 -14.9025184 -17.0849972 -0.5426881 -0.3060159 -0.1663538
external PRESSURE = -11.3946000 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.405E+02 -.855E+02 0.316E+02 -.457E+02 0.864E+02 -.361E+02 0.510E+01 -.915E+00 0.453E+01 -.371E-04 0.415E-04 -.220E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.800E+00 -.467E+01 0.973E-05 0.134E-03 -.146E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.850E+00 0.470E+01 0.336E-04 -.679E-05 -.253E-04
0.416E+02 -.843E+02 -.287E+02 -.467E+02 0.853E+02 0.332E+02 0.514E+01 -.102E+01 -.444E+01 0.161E-03 0.584E-04 -.800E-04
0.380E+02 -.112E+03 0.196E+02 -.429E+02 0.118E+03 -.257E+02 0.412E+01 -.566E+01 0.554E+01 -.260E-04 0.125E-03 -.174E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.850E+00 -.470E+01 -.914E-05 -.132E-06 0.285E-04
-.413E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.868E+00 0.464E+01 -.133E-04 0.137E-03 0.144E-04
-.349E+02 -.115E+03 0.254E+02 0.405E+02 0.122E+03 -.259E+02 -.553E+01 -.608E+01 0.343E+00 -.228E-03 -.102E-03 0.589E-04
0.360E+02 -.814E+02 0.305E+02 -.411E+02 0.822E+02 -.349E+02 0.504E+01 -.812E+00 0.446E+01 0.193E-03 0.886E-04 0.176E-03
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.527E+01 0.818E+00 -.468E+01 0.970E-04 0.128E-03 0.553E-04
-.416E+02 0.110E+03 0.311E+02 0.468E+02 -.111E+03 -.358E+02 -.529E+01 0.860E+00 0.470E+01 -.155E-04 -.725E-05 0.790E-05
0.354E+02 -.838E+02 -.339E+02 -.406E+02 0.848E+02 0.385E+02 0.511E+01 -.924E+00 -.455E+01 0.416E-04 0.545E-04 -.239E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.838E+00 -.470E+01 0.389E-04 -.394E-05 0.701E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.826E+00 0.465E+01 -.215E-04 0.138E-03 0.987E-05
0.999E+01 -.572E+02 -.375E+01 -.985E+01 0.511E+02 0.298E+01 -.229E+00 0.686E+01 0.976E+00 0.122E-03 -.126E-03 -.132E-03
0.501E+02 -.498E+03 -.851E+02 -.569E+02 0.508E+03 0.930E+02 0.701E+01 -.966E+01 -.834E+01 0.957E-03 0.217E-03 -.111E-02
-.208E+03 -.783E+03 -.878E+02 0.252E+03 0.799E+03 0.801E+02 -.440E+02 -.163E+02 0.780E+01 -.178E-02 -.409E-03 -.119E-02
0.561E+02 -.779E+03 0.353E+03 -.579E+02 0.795E+03 -.399E+03 0.169E+01 -.154E+02 0.466E+02 0.137E-02 -.432E-04 0.170E-02
0.537E+02 -.794E+03 -.329E+03 -.675E+02 0.811E+03 0.372E+03 0.139E+02 -.172E+02 -.434E+02 -.372E-03 -.501E-03 -.216E-02
0.173E+03 -.755E+03 0.448E+01 -.209E+03 0.766E+03 0.853E+01 0.361E+02 -.115E+02 -.134E+02 0.152E-02 -.194E-03 0.892E-04
0.408E+02 -.851E+03 -.657E+02 -.423E+02 0.898E+03 0.720E+02 0.143E+01 -.477E+02 -.630E+01 0.556E-03 -.161E-02 -.775E-03
-.205E+03 -.839E+03 0.274E+03 0.217E+03 0.850E+03 -.288E+03 -.127E+02 -.116E+02 0.143E+02 -.220E-02 -.149E-02 0.301E-02
-----------------------------------------------------------------------------------------------
-.800E+02 0.375E+02 0.324E+02 -.227E-12 0.682E-12 0.000E+00 0.801E+02 -.375E+02 -.324E+02 0.101E-02 0.101E-01 -.861E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50559 7.78902 0.68214 -0.001024 0.002789 -0.005439
6.50975 9.75626 4.81707 -0.006667 0.000103 -0.024788
0.75742 7.78299 2.08599 0.002389 -0.001693 0.006064
0.75780 9.71046 3.44209 -0.000677 0.003152 0.016818
6.57574 13.72321 4.73704 -0.089711 -0.146289 -0.053774
0.78743 13.61158 3.32027 0.028994 0.041843 0.070146
6.49347 11.62229 0.71985 0.049607 -0.024324 -0.024194
6.47755 5.81639 4.79022 0.001858 -0.000639 0.005329
0.76106 11.61158 2.07959 0.006874 0.014598 -0.014029
0.72891 5.79720 3.40295 0.001033 0.001829 -0.007548
2.50088 16.66378 5.66105 -0.427731 -0.392100 -0.072268
6.50865 7.79920 6.12255 0.001272 -0.005426 -0.001287
6.50821 9.73182 10.17815 0.002222 -0.008936 -0.021077
0.75926 7.82113 7.52175 0.001793 -0.014055 -0.004446
0.76641 9.80415 8.80742 -0.005540 -0.009385 0.057341
6.50973 13.60382 10.28308 0.122090 0.052228 0.019529
0.76586 13.72623 8.93892 0.054551 -0.139327 -0.054164
6.52010 11.75346 6.08545 -0.001712 0.011505 0.005672
6.47800 5.79683 10.21389 -0.000182 0.002280 0.006016
0.76546 11.77732 7.48376 0.000791 0.258345 0.141124
0.73143 5.82398 8.83250 0.000311 -0.008124 -0.001873
2.67423 7.78887 0.68339 0.003235 0.000794 -0.005435
2.67869 9.74513 4.80784 0.003659 0.046051 -0.013769
4.59026 7.79318 2.08577 0.002933 -0.005348 0.010335
4.59791 9.71963 3.44601 0.001689 -0.042937 0.031636
2.70148 13.66528 4.68987 0.104941 0.095375 0.018574
4.65153 13.66956 3.36360 -0.036187 0.037162 0.041863
2.70178 11.61976 0.73694 -0.035547 -0.000443 -0.022296
2.64484 5.80915 4.78825 -0.000354 0.007161 0.009170
4.60663 11.64989 2.13430 0.012827 -0.036810 -0.094308
4.56155 5.80522 3.40385 0.001065 0.008331 -0.012194
2.67169 7.79189 6.12161 0.004536 0.007066 -0.008810
2.68467 9.73364 10.18403 -0.002843 0.005190 -0.011694
4.58982 7.80724 7.51313 0.000689 0.003963 0.008606
4.59569 9.78450 8.80140 -0.000299 0.003810 0.021361
2.68945 13.59773 10.30240 -0.162375 -0.025094 0.054374
4.58986 13.67194 8.93699 -0.068602 -0.027203 -0.114381
2.68777 11.73214 6.09858 -0.029475 0.130654 -0.008472
2.64666 5.79691 10.21563 0.000445 -0.000154 0.007632
4.60567 11.76942 7.49042 0.003622 -0.021865 0.042192
4.56183 5.81545 8.83153 -0.000732 -0.003871 -0.007049
4.63401 16.70262 8.05673 0.023131 0.073016 -0.111473
2.70796 15.05024 5.62864 -0.088129 -0.114795 -0.074624
0.85887 14.93673 2.28268 0.022221 0.007122 0.043349
2.56170 4.50694 5.86001 0.007032 0.003902 -0.000138
0.64363 4.48697 2.34066 0.006817 -0.001096 0.001373
2.78375 14.92069 0.50317 0.083097 0.000444 -0.030311
0.95807 15.24616 8.34991 0.879154 -0.591935 0.661119
2.56068 4.49045 0.44504 0.005718 -0.000120 -0.003312
0.64643 4.53894 7.74037 0.005945 -0.002540 0.001077
6.58680 15.02444 5.76901 -0.162943 -0.174089 0.033094
4.70655 14.96641 2.29080 0.043421 -0.022371 0.061640
6.39169 4.51612 5.86413 0.006997 -0.002497 -0.000206
4.47818 4.49633 2.33985 0.005985 0.000909 0.001781
6.60870 14.93704 0.47500 -0.009234 -0.006197 -0.032131
4.54039 15.08311 8.04878 0.122498 0.124393 0.114323
6.39301 4.49086 0.44378 0.007292 0.001568 -0.004217
4.47656 4.52688 7.74367 0.007429 -0.003761 0.002267
0.09772 15.03589 1.62722 -0.044625 -0.018536 -0.029022
7.15216 4.43451 6.51675 -0.002034 0.006594 -0.002917
1.40271 4.39908 1.68885 -0.003268 0.005663 0.002098
2.01510 15.03483 1.14740 -0.015300 -0.003175 0.005052
0.49784 15.82665 7.75092 -0.768395 0.388511 -0.548397
7.15173 4.40275 1.09615 -0.003071 0.003804 -0.003054
1.40903 4.44735 7.09161 -0.002929 0.004244 0.001045
7.25915 15.72647 5.70605 0.029587 0.180135 -0.137638
3.94089 15.05150 1.63402 -0.046161 -0.027625 0.029874
3.32098 4.42311 6.51326 0.000473 0.008764 -0.003380
5.23676 4.40700 1.68758 -0.002564 0.007688 0.002738
5.85014 15.03776 1.13184 -0.062216 0.042281 0.051869
3.31997 4.40413 1.09680 -0.004233 0.005193 -0.001607
5.23819 4.44129 7.09276 -0.002081 0.002589 0.001601
3.35781 18.98291 7.05461 -0.091095 0.810816 0.206820
3.55220 17.35496 6.84053 0.274266 0.415749 -0.495443
6.13765 17.19278 7.79865 -0.454161 -0.102969 0.075907
2.41912 17.15180 4.14338 -0.090517 0.139102 0.363941
4.18181 17.24956 9.49351 0.106630 -0.079778 -0.457359
0.96040 16.90969 6.21327 0.663028 0.052135 -0.347728
3.32298 19.95377 7.19018 -0.057144 -0.428545 -0.000853
4.43800 17.96857 5.46597 0.065611 -0.524799 0.632356
-----------------------------------------------------------------------------------
total drift: 0.047979 -0.000595 0.052363
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.9516548508 eV
energy without entropy= -444.9251658580 energy(sigma->0) = -444.94282519
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.923 0.161 1.788
6 0.708 0.931 0.152 1.791
7 0.725 0.941 0.060 1.725
8 0.706 0.915 0.148 1.769
9 0.724 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.619 0.919 0.458 1.997
12 0.725 0.928 0.057 1.710
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.706
15 0.723 0.920 0.060 1.703
16 0.710 0.932 0.151 1.793
17 0.703 0.914 0.170 1.787
18 0.724 0.924 0.056 1.705
19 0.706 0.918 0.148 1.772
20 0.725 0.914 0.055 1.694
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.910 0.155 1.771
27 0.709 0.922 0.151 1.782
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.940 0.059 1.725
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.713
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.709 0.931 0.151 1.791
37 0.705 0.916 0.158 1.780
38 0.723 0.922 0.056 1.702
39 0.706 0.918 0.148 1.772
40 0.723 0.919 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.621 0.936 0.472 2.029
43 1.237 2.966 0.005 4.209
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.192
48 1.236 2.975 0.009 4.221
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.244 2.945 0.010 4.199
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.934 0.009 4.191
56 1.238 2.966 0.005 4.209
57 1.247 2.931 0.009 4.187
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 0.153 0.007 0.000 0.160
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.007 0.000 0.140
74 1.013 2.026 0.009 3.048
75 1.474 3.745 0.006 5.225
76 1.476 3.744 0.006 5.226
77 1.476 3.741 0.006 5.222
78 1.472 3.747 0.004 5.224
79 1.471 3.741 0.007 5.219
80 1.499 3.593 0.003 5.096
--------------------------------------------------
tot 61.81 110.31 4.96 177.08
total amount of memory used by VASP MPI-rank0 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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): 819.037
User time (sec): 817.197
System time (sec): 1.840
Elapsed time (sec): 819.096
Maximum memory used (kb): 1586932.
Average memory used (kb): N/A
Minor page faults: 176232
Major page faults: 0
Voluntary context switches: 8865