iterations/neb0_image03_iter28_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 14:27:14
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.849 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.658 0.528- 76 1.61 78 1.62 43 1.62 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.64 16 2.36 36 2.37 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.64 27 2.36 6 2.37 38 2.39
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.743- 77 1.60 75 1.62 56 1.64 74 1.67
43 0.358 0.594 0.520- 11 1.62 26 1.64
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.97 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 37 1.64 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.036 0.624 0.730- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.523- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.450 0.727 0.644- 74 1.11
74 0.455 0.683 0.641- 73 1.11 11 1.67 42 1.67
75 0.802 0.675 0.721- 42 1.62
76 0.363 0.679 0.390- 11 1.61
77 0.557 0.681 0.879- 42 1.60
78 0.127 0.668 0.553- 11 1.62
79 0.442 0.786 0.653-
80 0.572 0.764 0.523-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848349140 0.307122220 0.062991350
0.848712540 0.385137470 0.444550390
0.098287420 0.307011680 0.192933910
0.098482740 0.383133260 0.317917750
0.855899140 0.541390460 0.436431170
0.103636150 0.537377500 0.307537930
0.848535550 0.458289000 0.065663860
0.844882670 0.229304960 0.442117170
0.099349120 0.458297340 0.192769870
0.094762720 0.228573540 0.313990850
0.332443460 0.657556010 0.528384840
0.848724350 0.307671670 0.564539730
0.849101300 0.383639120 0.938956190
0.098615130 0.308100780 0.693809400
0.099441870 0.386175110 0.812562100
0.848656940 0.537067030 0.949333890
0.098876300 0.541637660 0.823113150
0.850090240 0.464019280 0.561820080
0.844938530 0.228513220 0.942643950
0.099115060 0.464850370 0.692662000
0.094965570 0.229411460 0.814900970
0.348321610 0.307099150 0.063046030
0.349050790 0.384847460 0.444032690
0.598371100 0.307141010 0.192864710
0.599230730 0.383202000 0.317898590
0.354314470 0.540686420 0.435041260
0.605780320 0.538522490 0.309026520
0.350720940 0.458261510 0.066669590
0.344860900 0.229065160 0.441979340
0.600511050 0.458942830 0.194884100
0.594910440 0.228691610 0.313958670
0.348368570 0.307423970 0.564463700
0.349545470 0.383716390 0.939429400
0.598522910 0.307866190 0.693430810
0.599272890 0.385837810 0.812288430
0.348948940 0.536726990 0.950679550
0.597330120 0.540317370 0.822495790
0.349755610 0.463615770 0.562605860
0.344866470 0.228497320 0.942759030
0.600155940 0.464324270 0.692411090
0.594845280 0.229256040 0.814911570
0.599091430 0.659630480 0.742541370
0.358089470 0.594161440 0.519524120
0.111909850 0.589562120 0.211378390
0.333857500 0.177818930 0.541188740
0.083595510 0.176912920 0.215922580
0.362244940 0.588781880 0.046556910
0.126053490 0.598788540 0.753792660
0.333701940 0.176954980 0.041138250
0.083899180 0.178602980 0.714496570
0.852709850 0.594384590 0.525700570
0.614351760 0.589787750 0.210735790
0.833737550 0.178114550 0.541501280
0.583893910 0.177047690 0.215842940
0.862087590 0.589414080 0.044543980
0.593842210 0.595055420 0.742515050
0.833851890 0.176991380 0.041080350
0.583753510 0.178373530 0.714690550
0.012077590 0.593557910 0.151154830
0.933055350 0.174752470 0.601629620
0.182699150 0.173339390 0.155847190
0.262079280 0.593590380 0.106242420
0.036088810 0.623926280 0.730287240
0.932871060 0.173445420 0.101256340
0.183380630 0.175024990 0.654594260
0.944423530 0.621428030 0.522639540
0.513439160 0.593887480 0.151258300
0.433054000 0.174429290 0.601374060
0.682910980 0.173469380 0.155687910
0.762476160 0.593820050 0.104856300
0.432803540 0.173416360 0.101227390
0.683183130 0.174932070 0.654674050
0.450190320 0.726964010 0.643570360
0.454556920 0.683193580 0.641077600
0.801930120 0.674687670 0.721343460
0.363057880 0.678970150 0.390451890
0.557041300 0.680558120 0.878655760
0.127064380 0.668320850 0.553334530
0.441662120 0.786146800 0.652810020
0.571775190 0.763869450 0.522620900
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)
0.84834914 0.30712222 0.06299135
0.84871254 0.38513747 0.44455039
0.09828742 0.30701168 0.19293391
0.09848274 0.38313326 0.31791775
0.85589914 0.54139046 0.43643117
0.10363615 0.53737750 0.30753793
0.84853555 0.45828900 0.06566386
0.84488267 0.22930496 0.44211717
0.09934912 0.45829734 0.19276987
0.09476272 0.22857354 0.31399085
0.33244346 0.65755601 0.52838484
0.84872435 0.30767167 0.56453973
0.84910130 0.38363912 0.93895619
0.09861513 0.30810078 0.69380940
0.09944187 0.38617511 0.81256210
0.84865694 0.53706703 0.94933389
0.09887630 0.54163766 0.82311315
0.85009024 0.46401928 0.56182008
0.84493853 0.22851322 0.94264395
0.09911506 0.46485037 0.69266200
0.09496557 0.22941146 0.81490097
0.34832161 0.30709915 0.06304603
0.34905079 0.38484746 0.44403269
0.59837110 0.30714101 0.19286471
0.59923073 0.38320200 0.31789859
0.35431447 0.54068642 0.43504126
0.60578032 0.53852249 0.30902652
0.35072094 0.45826151 0.06666959
0.34486090 0.22906516 0.44197934
0.60051105 0.45894283 0.19488410
0.59491044 0.22869161 0.31395867
0.34836857 0.30742397 0.56446370
0.34954547 0.38371639 0.93942940
0.59852291 0.30786619 0.69343081
0.59927289 0.38583781 0.81228843
0.34894894 0.53672699 0.95067955
0.59733012 0.54031737 0.82249579
0.34975561 0.46361577 0.56260586
0.34486647 0.22849732 0.94275903
0.60015594 0.46432427 0.69241109
0.59484528 0.22925604 0.81491157
0.59909143 0.65963048 0.74254137
0.35808947 0.59416144 0.51952412
0.11190985 0.58956212 0.21137839
0.33385750 0.17781893 0.54118874
0.08359551 0.17691292 0.21592258
0.36224494 0.58878188 0.04655691
0.12605349 0.59878854 0.75379266
0.33370194 0.17695498 0.04113825
0.08389918 0.17860298 0.71449657
0.85270985 0.59438459 0.52570057
0.61435176 0.58978775 0.21073579
0.83373755 0.17811455 0.54150128
0.58389391 0.17704769 0.21584294
0.86208759 0.58941408 0.04454398
0.59384221 0.59505542 0.74251505
0.83385189 0.17699138 0.04108035
0.58375351 0.17837353 0.71469055
0.01207759 0.59355791 0.15115483
0.93305535 0.17475247 0.60162962
0.18269915 0.17333939 0.15584719
0.26207928 0.59359038 0.10624242
0.03608881 0.62392628 0.73028724
0.93287106 0.17344542 0.10125634
0.18338063 0.17502499 0.65459426
0.94442353 0.62142803 0.52263954
0.51343916 0.59388748 0.15125830
0.43305400 0.17442929 0.60137406
0.68291098 0.17346938 0.15568791
0.76247616 0.59382005 0.10485630
0.43280354 0.17341636 0.10122739
0.68318313 0.17493207 0.65467405
0.45019032 0.72696401 0.64357036
0.45455692 0.68319358 0.64107760
0.80193012 0.67468767 0.72134346
0.36305788 0.67897015 0.39045189
0.55704130 0.68055812 0.87865576
0.12706438 0.66832085 0.55333453
0.44166212 0.78614680 0.65281002
0.57177519 0.76386945 0.52262090
position of ions in cartesian coordinates (Angst):
6.50098429 7.77823877 0.68265364
6.50376907 9.75406859 4.81770816
0.75318633 7.77543921 2.09087495
0.75468308 9.70330957 3.44535732
6.55884070 13.71136307 4.72971806
0.79417418 13.60973004 3.33286851
6.50241277 11.60671887 0.71161632
6.47442039 5.80742328 4.79133872
0.76132224 11.60693009 2.08909720
0.72617620 5.78889919 3.40280048
2.54754748 16.65339502 5.72624389
6.50385957 7.79215425 6.11806383
6.50674817 9.71612108 10.17571236
0.75569760 7.80302197 7.51899286
0.76203299 9.78034807 8.80594674
6.50334300 13.60186702 10.28817819
0.75769897 13.71762370 8.92029122
6.51432652 11.75184509 6.08859028
6.47484845 5.78737151 10.21567757
0.75952862 11.77289344 7.50655819
0.72773066 5.81012052 8.83129369
2.66922333 7.77765449 0.68324622
2.67481111 9.74672374 4.81209771
4.58537758 7.77871465 2.09012501
4.59196501 9.70505049 3.44514967
2.71514722 13.69353241 4.71465525
4.64215517 13.63872829 3.34900074
2.68760964 11.60602265 0.72251568
2.64270356 5.80135006 4.78984502
4.60177623 11.62327790 2.11200966
4.55885819 5.79188945 3.40245174
2.66958319 7.78588095 6.11723988
2.67860189 9.71807804 10.18084066
4.58654091 7.79708070 7.51488998
4.59228808 9.77180554 8.80298091
2.67403062 13.59325509 10.30276146
4.57740044 13.68418578 8.91360073
2.68021221 11.74162571 6.09710598
2.64274625 5.78696883 10.21692473
4.59905498 11.75956933 7.50383901
4.55835887 5.80618432 8.83140856
4.59089754 16.70593346 8.04711389
2.74407542 15.04785146 5.63021796
0.85757637 14.93136816 2.29076257
2.55838341 4.50347778 5.86500308
0.64060075 4.48053199 2.34000914
2.77591920 14.91160765 0.50454934
0.96596050 15.16503832 8.16904704
2.55719134 4.48159721 0.44582591
0.64292781 4.52333479 7.74318510
6.53440085 15.05350300 5.69715376
4.70783897 14.93708251 2.28379855
6.38901422 4.51096472 5.86839016
4.47443742 4.48394521 2.33914606
6.60626341 14.92761887 0.48273469
4.55067224 15.07049258 8.04682865
6.38989042 4.48251909 0.44519843
4.47336152 4.51752370 7.74528731
0.09255178 15.03256634 1.63810419
7.15009645 4.42581601 6.52001662
1.40004186 4.39002806 1.68895652
2.00833973 15.03338868 1.15137673
0.27655216 15.80168175 7.91431269
7.14868422 4.39271340 1.09734128
1.40526411 4.43271790 7.09400819
7.23721195 15.73841057 5.66398058
3.93453563 15.04091310 1.63922552
3.31853611 4.41763108 6.51724705
5.23321513 4.39332021 1.68723036
5.84293106 15.03920535 1.13635499
3.31661681 4.39197742 1.09702754
5.23530064 4.43036459 7.09487290
3.44985344 18.41123591 6.97453932
3.48331513 17.30269725 6.94752463
6.14527070 17.08727487 7.81738663
2.78214884 17.19573381 4.23142865
4.26866319 17.23595106 9.52222092
0.97370705 16.92602751 5.99663017
3.38450099 19.91011109 7.07467192
4.38157046 19.34591046 5.66377857
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 2353
Maximum index for augmentation-charges 4219 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098416E+04 (-0.1159969E+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 = 22459.69371824
-Hartree energ DENC = -36642.45649943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75098983
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01057354
eigenvalues EBANDS = -528.66979058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.41634447 eV
energy without entropy = 2098.40577094 energy(sigma->0) = 2098.41281996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2235765E+04 (-0.2145794E+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 = 22459.69371824
-Hartree energ DENC = -36642.45649943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75098983
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01612604
eigenvalues EBANDS = -2764.44007722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.34838966 eV
energy without entropy = -137.36451570 energy(sigma->0) = -137.35376501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3266592E+03 (-0.3214496E+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 = 22459.69371824
-Hartree energ DENC = -36642.45649943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75098983
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03238995
eigenvalues EBANDS = -3091.05075102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.00757945 eV
energy without entropy = -463.97518950 energy(sigma->0) = -463.99678280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1317125E+02 (-0.1311944E+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 = 22459.69371824
-Hartree energ DENC = -36642.45649943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75098983
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03063147
eigenvalues EBANDS = -3104.22376120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.17883115 eV
energy without entropy = -477.14819968 energy(sigma->0) = -477.16862066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4770988E+00 (-0.4768529E+00)
number of electron 325.9999887 magnetization
augmentation part 12.3211368 magnetization
Broyden mixing:
rms(total) = 0.43257E+01 rms(broyden)= 0.43227E+01
rms(prec ) = 0.45260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -36642.45649943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75098983
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03071871
eigenvalues EBANDS = -3104.70077278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.65592997 eV
energy without entropy = -477.62521126 energy(sigma->0) = -477.64569040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2582463E+02 (-0.1467007E+02)
number of electron 325.9999995 magnetization
augmentation part 7.9001742 magnetization
Broyden mixing:
rms(total) = 0.41743E+01 rms(broyden)= 0.41722E+01
rms(prec ) = 0.45788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5290
0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37032.29410697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.81097204
PAW double counting = 19966.48082474 -19297.96292882
entropy T*S EENTRO = 0.01929216
eigenvalues EBANDS = -2709.46094646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.83130087 eV
energy without entropy = -451.85059303 energy(sigma->0) = -451.83773159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2411822E+01 (-0.1351279E+02)
number of electron 325.9999889 magnetization
augmentation part 9.6068832 magnetization
Broyden mixing:
rms(total) = 0.21956E+01 rms(broyden)= 0.21926E+01
rms(prec ) = 0.23315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7581
1.1594 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37067.09001074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38260837
PAW double counting = 23498.52937329 -22828.11323167
entropy T*S EENTRO = -0.02208249
eigenvalues EBANDS = -2677.50537213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.24312292 eV
energy without entropy = -454.22104043 energy(sigma->0) = -454.23576209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6476468E+01 (-0.9835501E+00)
number of electron 325.9999896 magnetization
augmentation part 9.6457460 magnetization
Broyden mixing:
rms(total) = 0.13589E+01 rms(broyden)= 0.13587E+01
rms(prec ) = 0.14927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
0.3979 0.9544 1.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37116.44114866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20585088
PAW double counting = 29056.03251335 -28386.56154942
entropy T*S EENTRO = -0.01279511
eigenvalues EBANDS = -2625.56511835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.76665486 eV
energy without entropy = -447.75385975 energy(sigma->0) = -447.76238982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1203492E+01 (-0.1571719E+01)
number of electron 325.9999953 magnetization
augmentation part 8.8268855 magnetization
Broyden mixing:
rms(total) = 0.11960E+01 rms(broyden)= 0.11859E+01
rms(prec ) = 0.12536E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8818
1.9680 0.9678 0.3881 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37142.26069462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45645664
PAW double counting = 34819.42595285 -34151.11077124
entropy T*S EENTRO = 0.02148906
eigenvalues EBANDS = -2603.67118791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.56316278 eV
energy without entropy = -446.58465183 energy(sigma->0) = -446.57032579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7697825E+00 (-0.4532956E+00)
number of electron 325.9999952 magnetization
augmentation part 8.8174174 magnetization
Broyden mixing:
rms(total) = 0.10883E+01 rms(broyden)= 0.10875E+01
rms(prec ) = 0.11428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8291
1.9185 0.9687 0.3952 0.4315 0.4315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37144.19501510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48452325
PAW double counting = 34923.57604612 -34255.01152400
entropy T*S EENTRO = 0.01716450
eigenvalues EBANDS = -2601.24016747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79338026 eV
energy without entropy = -445.81054476 energy(sigma->0) = -445.79910176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5450867E+00 (-0.3731904E-01)
number of electron 325.9999953 magnetization
augmentation part 8.8443467 magnetization
Broyden mixing:
rms(total) = 0.97995E+00 rms(broyden)= 0.97960E+00
rms(prec ) = 0.10389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
1.6621 1.0461 1.0461 0.9309 0.4022 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37143.11188476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33038383
PAW double counting = 34633.85173966 -33965.04489367
entropy T*S EENTRO = 0.00405527
eigenvalues EBANDS = -2601.85328628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24829351 eV
energy without entropy = -445.25234878 energy(sigma->0) = -445.24964527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.6390804E+00 (-0.8360986E+00)
number of electron 325.9999899 magnetization
augmentation part 9.6411622 magnetization
Broyden mixing:
rms(total) = 0.10284E+01 rms(broyden)= 0.10165E+01
rms(prec ) = 0.11396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9363
2.2172 1.0274 1.0274 0.7784 0.7784 0.3887 0.3367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37145.12608179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47621641
PAW double counting = 33534.48983812 -32864.99581152
entropy T*S EENTRO = 0.00388472
eigenvalues EBANDS = -2599.03285148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60921311 eV
energy without entropy = -444.61309783 energy(sigma->0) = -444.61050802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2343242E+00 (-0.5669029E+00)
number of electron 325.9999950 magnetization
augmentation part 8.9298565 magnetization
Broyden mixing:
rms(total) = 0.61300E+00 rms(broyden)= 0.59936E+00
rms(prec ) = 0.65406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8996
2.3161 1.1481 1.1481 0.7081 0.5785 0.5785 0.3889 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37146.63946019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07413685
PAW double counting = 34753.25881324 -34083.93071576
entropy T*S EENTRO = 0.01313627
eigenvalues EBANDS = -2598.72639174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37488888 eV
energy without entropy = -444.38802515 energy(sigma->0) = -444.37926764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3779208E+00 (-0.1370495E+00)
number of electron 325.9999934 magnetization
augmentation part 9.1470619 magnetization
Broyden mixing:
rms(total) = 0.11918E+00 rms(broyden)= 0.11635E+00
rms(prec ) = 0.12013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9220
2.3499 1.1751 1.1751 1.0372 0.5935 0.5935 0.6586 0.3817 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37150.04850049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96743026
PAW double counting = 34577.25897209 -33907.79010180
entropy T*S EENTRO = -0.04052192
eigenvalues EBANDS = -2594.91983867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.99696810 eV
energy without entropy = -443.95644617 energy(sigma->0) = -443.98346079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3367546E-01 (-0.7627160E-02)
number of electron 325.9999931 magnetization
augmentation part 9.2103821 magnetization
Broyden mixing:
rms(total) = 0.14615E+00 rms(broyden)= 0.14541E+00
rms(prec ) = 0.15424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9798
2.3422 1.5615 1.5615 0.6143 0.6143 0.8147 0.8147 0.7569 0.3845 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37151.32666919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98846180
PAW double counting = 34680.94529295 -34011.43809144
entropy T*S EENTRO = -0.05523178
eigenvalues EBANDS = -2593.71999833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03064356 eV
energy without entropy = -443.97541178 energy(sigma->0) = -444.01223296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1257018E-01 (-0.2358715E-02)
number of electron 325.9999930 magnetization
augmentation part 9.2195619 magnetization
Broyden mixing:
rms(total) = 0.14320E+00 rms(broyden)= 0.14304E+00
rms(prec ) = 0.15712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0271
2.1979 1.8651 1.8651 0.9642 0.9642 0.9943 0.5794 0.5794 0.5723 0.3338
0.3828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37154.44496991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10302242
PAW double counting = 34805.69529773 -34136.18036023
entropy T*S EENTRO = -0.05894209
eigenvalues EBANDS = -2590.73285410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04321373 eV
energy without entropy = -443.98427165 energy(sigma->0) = -444.02356637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2184639E-02 (-0.5206162E-03)
number of electron 325.9999930 magnetization
augmentation part 9.2179591 magnetization
Broyden mixing:
rms(total) = 0.12871E+00 rms(broyden)= 0.12871E+00
rms(prec ) = 0.14265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
2.4967 1.7255 1.7255 1.2325 1.2325 0.9494 0.9494 0.5930 0.5930 0.5905
0.3833 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37156.04100738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17710181
PAW double counting = 34835.61706213 -34166.07795532
entropy T*S EENTRO = -0.05831027
eigenvalues EBANDS = -2589.23351251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04102910 eV
energy without entropy = -443.98271882 energy(sigma->0) = -444.02159234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2285578E-02 (-0.7590601E-03)
number of electron 325.9999937 magnetization
augmentation part 9.1276391 magnetization
Broyden mixing:
rms(total) = 0.79800E-01 rms(broyden)= 0.77186E-01
rms(prec ) = 0.85441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0797
2.4468 2.0769 2.0769 1.1653 1.1653 1.0023 1.0023 0.5967 0.5967 0.5948
0.5948 0.3833 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37156.60270341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27245083
PAW double counting = 34878.91898664 -34209.39258841
entropy T*S EENTRO = -0.02883112
eigenvalues EBANDS = -2588.78165050
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03874352 eV
energy without entropy = -444.00991240 energy(sigma->0) = -444.02913315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4026401E-02 (-0.3092199E-03)
number of electron 325.9999934 magnetization
augmentation part 9.1630657 magnetization
Broyden mixing:
rms(total) = 0.12931E-01 rms(broyden)= 0.12049E-01
rms(prec ) = 0.13897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0937
2.6882 2.5552 1.4576 1.4576 1.0355 1.0355 0.9861 0.9861 0.5968 0.5968
0.3338 0.3833 0.5995 0.5995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37157.64075134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28663275
PAW double counting = 34879.47509621 -34209.94225740
entropy T*S EENTRO = -0.04259826
eigenvalues EBANDS = -2587.75448432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04276992 eV
energy without entropy = -444.00017166 energy(sigma->0) = -444.02857050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3033584E-02 (-0.6612897E-04)
number of electron 325.9999933 magnetization
augmentation part 9.1702684 magnetization
Broyden mixing:
rms(total) = 0.24103E-01 rms(broyden)= 0.23970E-01
rms(prec ) = 0.27082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.7672 2.3649 1.5536 1.5536 1.1833 1.1833 0.9412 0.9412 0.9416 0.5964
0.5964 0.3338 0.3833 0.5827 0.5827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37158.24623738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29474490
PAW double counting = 34883.28715081 -34213.75295441
entropy T*S EENTRO = -0.04505873
eigenvalues EBANDS = -2587.15904114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04580350 eV
energy without entropy = -444.00074478 energy(sigma->0) = -444.03078393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5538743E-03 (-0.4813779E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1625830 magnetization
Broyden mixing:
rms(total) = 0.57613E-02 rms(broyden)= 0.55474E-02
rms(prec ) = 0.68520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
2.7526 2.1007 1.6582 1.2307 1.2307 1.0776 1.0776 0.9939 0.9939 0.5962
0.5962 0.3338 0.3833 0.7130 0.6236 0.6236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37158.40346101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30046873
PAW double counting = 34886.87113011 -34217.34291299
entropy T*S EENTRO = -0.04199833
eigenvalues EBANDS = -2587.00517635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04635738 eV
energy without entropy = -444.00435905 energy(sigma->0) = -444.03235794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1422222E-02 (-0.1542645E-04)
number of electron 325.9999933 magnetization
augmentation part 9.1691413 magnetization
Broyden mixing:
rms(total) = 0.19710E-01 rms(broyden)= 0.19669E-01
rms(prec ) = 0.22081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
3.5317 2.5681 2.5681 1.3160 1.3160 1.1416 1.1416 1.0798 0.8958 0.8958
0.5963 0.5963 0.8382 0.3338 0.3833 0.6044 0.6044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37158.72487897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30577076
PAW double counting = 34886.16883256 -34216.64266207
entropy T*S EENTRO = -0.04429741
eigenvalues EBANDS = -2586.68613691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04777960 eV
energy without entropy = -444.00348219 energy(sigma->0) = -444.03301379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1552303E-02 (-0.4955876E-04)
number of electron 325.9999935 magnetization
augmentation part 9.1548569 magnetization
Broyden mixing:
rms(total) = 0.11871E-01 rms(broyden)= 0.11504E-01
rms(prec ) = 0.12677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
4.1488 2.7052 2.2712 1.4928 1.4928 1.0869 1.0869 0.5961 0.5961 0.9911
0.9911 0.8093 0.8093 0.3338 0.3833 0.8461 0.6076 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37159.27526366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32454017
PAW double counting = 34895.27039012 -34225.75018324
entropy T*S EENTRO = -0.03937256
eigenvalues EBANDS = -2586.15503516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04933190 eV
energy without entropy = -444.00995934 energy(sigma->0) = -444.03620772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.6164312E-03 (-0.1325840E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1629428 magnetization
Broyden mixing:
rms(total) = 0.70410E-02 rms(broyden)= 0.69330E-02
rms(prec ) = 0.77245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
4.5835 2.7847 2.4477 1.4511 1.4511 0.9911 0.9911 1.0458 1.0458 0.9664
0.9664 0.5962 0.5962 0.3338 0.3833 0.8099 0.7329 0.6042 0.6042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37159.38881819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31798204
PAW double counting = 34889.98082703 -34220.45956713
entropy T*S EENTRO = -0.04217607
eigenvalues EBANDS = -2586.03378845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04994833 eV
energy without entropy = -444.00777226 energy(sigma->0) = -444.03588964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1962173E-03 (-0.4344659E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1611058 magnetization
Broyden mixing:
rms(total) = 0.24825E-02 rms(broyden)= 0.24659E-02
rms(prec ) = 0.26942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
5.6335 2.7680 2.4106 1.6956 1.6956 1.1316 1.1316 1.2263 1.2263 0.5962
0.5962 0.8822 0.8822 0.9970 0.3338 0.3833 0.8113 0.8113 0.6066 0.6066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37159.41180126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31679930
PAW double counting = 34888.99282273 -34219.47214828
entropy T*S EENTRO = -0.04140046
eigenvalues EBANDS = -2586.01000903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05014455 eV
energy without entropy = -444.00874409 energy(sigma->0) = -444.03634440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2268500E-03 (-0.7116212E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1581552 magnetization
Broyden mixing:
rms(total) = 0.54250E-02 rms(broyden)= 0.53709E-02
rms(prec ) = 0.59199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
5.6629 2.9347 2.4167 1.5743 1.5743 1.3085 1.3085 1.1090 1.1090 0.8531
0.8531 0.5962 0.5962 0.9485 0.8651 0.3338 0.3833 0.6157 0.6157 0.6021
0.6021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37159.43660746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31582830
PAW double counting = 34889.65208615 -34220.13074870
entropy T*S EENTRO = -0.04031029
eigenvalues EBANDS = -2585.98621184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05037140 eV
energy without entropy = -444.01006111 energy(sigma->0) = -444.03693464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1444373E-04 (-0.8265928E-06)
number of electron 325.9999934 magnetization
augmentation part 9.1592503 magnetization
Broyden mixing:
rms(total) = 0.28567E-02 rms(broyden)= 0.28546E-02
rms(prec ) = 0.31282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
6.2522 2.7911 2.4520 2.4520 1.2997 1.2997 1.0561 1.0561 1.0532 1.0532
1.0553 1.0553 0.5962 0.5962 0.8723 0.8723 0.3338 0.3833 0.7917 0.7917
0.6081 0.6081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37159.43591010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31456430
PAW double counting = 34888.66474925 -34219.14277065
entropy T*S EENTRO = -0.04072496
eigenvalues EBANDS = -2585.98588612
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05038585 eV
energy without entropy = -444.00966088 energy(sigma->0) = -444.03681086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.4460745E-04 (-0.2039493E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1595340 magnetization
Broyden mixing:
rms(total) = 0.19987E-02 rms(broyden)= 0.19971E-02
rms(prec ) = 0.22092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
6.7376 2.9286 2.5573 2.5573 1.3391 1.3391 1.0383 1.0383 1.2986 0.9732
0.9732 1.0750 0.8843 0.8843 0.5962 0.5962 0.3338 0.3833 0.8298 0.6099
0.6099 0.7062 0.7062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37159.44064037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31375272
PAW double counting = 34888.56866279 -34219.04540125
entropy T*S EENTRO = -0.04081390
eigenvalues EBANDS = -2585.98158288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05043045 eV
energy without entropy = -444.00961655 energy(sigma->0) = -444.03682582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2502838E-04 (-0.3535911E-06)
number of electron 325.9999934 magnetization
augmentation part 9.1600472 magnetization
Broyden mixing:
rms(total) = 0.80699E-03 rms(broyden)= 0.79468E-03
rms(prec ) = 0.87196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
6.9992 2.7299 2.7299 2.5677 1.4062 1.4062 1.4261 0.9949 0.9949 1.0237
1.0237 1.1571 0.5962 0.5962 0.8944 0.8944 0.3338 0.3833 0.8294 0.8294
0.7529 0.7529 0.6093 0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37159.45015318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31334401
PAW double counting = 34888.41421748 -34218.89079122
entropy T*S EENTRO = -0.04101215
eigenvalues EBANDS = -2585.97165287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05045548 eV
energy without entropy = -444.00944333 energy(sigma->0) = -444.03678476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2014874E-04 (-0.1606221E-06)
number of electron 325.9999934 magnetization
augmentation part 9.1603298 magnetization
Broyden mixing:
rms(total) = 0.20602E-03 rms(broyden)= 0.18186E-03
rms(prec ) = 0.20627E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
7.2096 2.7248 2.7248 2.6683 1.4440 1.4440 1.0370 1.0370 1.2777 1.2777
1.0380 1.0380 1.1120 0.9229 0.9229 0.5962 0.5962 0.3338 0.3833 0.8849
0.8849 0.7489 0.7489 0.6093 0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37159.45803981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31326478
PAW double counting = 34888.23292232 -34218.70937338
entropy T*S EENTRO = -0.04111896
eigenvalues EBANDS = -2585.96372301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05047563 eV
energy without entropy = -444.00935667 energy(sigma->0) = -444.03676931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1474859E-04 (-0.8856850E-07)
number of electron 325.9999934 magnetization
augmentation part 9.1605228 magnetization
Broyden mixing:
rms(total) = 0.45100E-03 rms(broyden)= 0.44679E-03
rms(prec ) = 0.49515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
7.4569 3.0875 3.0875 2.4479 1.7078 1.7078 1.3576 1.3576 1.4056 1.0147
1.0147 1.0374 1.0374 0.5962 0.5962 0.9088 0.9088 0.3338 0.3833 0.8731
0.8731 0.8548 0.7503 0.7503 0.6094 0.6094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37159.46010785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31297037
PAW double counting = 34887.80175844 -34218.27825181
entropy T*S EENTRO = -0.04118448
eigenvalues EBANDS = -2585.96126749
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05049038 eV
energy without entropy = -444.00930590 energy(sigma->0) = -444.03676222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1655057E-04 (-0.7608234E-07)
number of electron 325.9999934 magnetization
augmentation part 9.1603747 magnetization
Broyden mixing:
rms(total) = 0.17887E-03 rms(broyden)= 0.17728E-03
rms(prec ) = 0.19095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4124
7.4977 3.4833 2.5162 2.5162 2.4434 1.4499 1.4499 1.0335 1.0335 1.2371
1.2371 1.0175 1.0175 0.5962 0.5962 1.0949 0.9103 0.9103 0.3338 0.3833
0.9027 0.9027 0.8877 0.7321 0.7321 0.6094 0.6094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37159.46445070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31287998
PAW double counting = 34887.64941872 -34218.12595557
entropy T*S EENTRO = -0.04112992
eigenvalues EBANDS = -2585.95686188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05050693 eV
energy without entropy = -444.00937701 energy(sigma->0) = -444.03679695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3473848E-05 (-0.4165767E-07)
number of electron 325.9999934 magnetization
augmentation part 9.1603747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.69371824
-Hartree energ DENC = -37159.46685555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31281991
PAW double counting = 34887.59119290 -34218.06764142
entropy T*S EENTRO = -0.04114852
eigenvalues EBANDS = -2585.95447018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05051040 eV
energy without entropy = -444.00936188 energy(sigma->0) = -444.03679423
--------------------------------------------------------------------------------------------------------
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 -89.7687 2 -89.8025 3 -89.7693 4 -89.7741 5 -89.9077
6 -89.9248 7 -89.6484 8 -90.1164 9 -89.6510 10 -90.1087
11 -90.3219 12 -89.7457 13 -89.7778 14 -89.7544 15 -89.8282
16 -89.9038 17 -89.9097 18 -89.7507 19 -90.1041 20 -89.7606
21 -90.1149 22 -89.7675 23 -89.8186 24 -89.7691 25 -89.7687
26 -90.0235 27 -89.9074 28 -89.6170 29 -90.1198 30 -89.6421
31 -90.1092 32 -89.7512 33 -89.7775 34 -89.7520 35 -89.8230
36 -89.8529 37 -89.9930 38 -89.7792 39 -90.1044 40 -89.7821
41 -90.1152 42 -90.2247 43 -76.6148 44 -76.7040 45 -76.8964
46 -76.8976 47 -76.6136 48 -76.4560 49 -76.8972 50 -76.8992
51 -76.4111 52 -76.6612 53 -76.8907 54 -76.8956 55 -76.6754
56 -76.5043 57 -76.8965 58 -76.8934 59 -39.8966 60 -40.1983
61 -40.2297 62 -39.8115 63 -40.3769 64 -40.2257 65 -40.2049
66 -40.2220 67 -39.8114 68 -40.2066 69 -40.2261 70 -39.8434
71 -40.2291 72 -40.1978 73 -37.3552 74 -67.8254 75 -80.5920
76 -80.3056 77 -80.3314 78 -80.9918 79 -79.0018 80 -78.6190
E-fermi : -0.8103 XC(G=0): -5.5516 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2184 2.00000
2 -24.8942 2.00000
3 -24.3819 2.00000
4 -24.3360 2.00000
5 -22.5390 2.00000
6 -21.6359 2.00000
7 -21.5922 2.00000
8 -21.4767 2.00000
9 -21.1029 2.00000
10 -21.1027 2.00000
11 -21.1004 2.00000
12 -21.0992 2.00000
13 -20.9036 2.00000
14 -20.8654 2.00000
15 -20.7919 2.00000
16 -20.7238 2.00000
17 -20.6642 2.00000
18 -20.6627 2.00000
19 -20.6024 2.00000
20 -20.5841 2.00000
21 -20.5729 2.00000
22 -20.3160 2.00000
23 -15.8378 2.00000
24 -12.2836 2.00000
25 -11.6025 2.00000
26 -11.2881 2.00000
27 -11.2071 2.00000
28 -10.8735 2.00000
29 -10.8590 2.00000
30 -10.6527 2.00000
31 -10.5551 2.00000
32 -10.3639 2.00000
33 -10.3410 2.00000
34 -10.2387 2.00000
35 -10.2305 2.00000
36 -10.1431 2.00000
37 -10.1266 2.00000
38 -10.0084 2.00000
39 -9.9632 2.00000
40 -9.9559 2.00000
41 -9.6449 2.00000
42 -9.6028 2.00000
43 -9.5588 2.00000
44 -9.5379 2.00000
45 -9.4193 2.00000
46 -9.3027 2.00000
47 -9.2141 2.00000
48 -9.0841 2.00000
49 -9.0038 2.00000
50 -8.7921 2.00000
51 -8.7664 2.00000
52 -8.6197 2.00000
53 -8.5910 2.00000
54 -8.3858 2.00000
55 -8.2471 2.00000
56 -8.0597 2.00000
57 -7.9843 2.00000
58 -7.8689 2.00000
59 -7.7299 2.00000
60 -7.7118 2.00000
61 -7.6047 2.00000
62 -7.5608 2.00000
63 -7.5023 2.00000
64 -7.4414 2.00000
65 -7.0598 2.00000
66 -6.9881 2.00000
67 -6.9303 2.00000
68 -6.9053 2.00000
69 -6.8672 2.00000
70 -6.8171 2.00000
71 -6.7952 2.00000
72 -6.7474 2.00000
73 -6.6935 2.00000
74 -6.6348 2.00000
75 -6.5734 2.00000
76 -6.5372 2.00000
77 -6.4338 2.00000
78 -6.2826 2.00000
79 -6.2161 2.00000
80 -6.1572 2.00000
81 -5.9173 2.00000
82 -5.7686 2.00000
83 -5.7309 2.00000
84 -5.6467 2.00000
85 -5.6407 2.00000
86 -5.6263 2.00000
87 -5.5557 2.00000
88 -5.5355 2.00000
89 -5.4861 2.00000
90 -5.3986 2.00000
91 -5.2906 2.00000
92 -5.2364 2.00000
93 -5.1032 2.00000
94 -5.0297 2.00000
95 -4.9750 2.00000
96 -4.9256 2.00000
97 -4.9216 2.00000
98 -4.9185 2.00000
99 -4.8676 2.00000
100 -4.8099 2.00000
101 -4.7727 2.00000
102 -4.6791 2.00000
103 -4.6498 2.00000
104 -4.6157 2.00000
105 -4.5992 2.00000
106 -4.5682 2.00000
107 -4.5577 2.00000
108 -4.5452 2.00000
109 -4.4813 2.00000
110 -4.4507 2.00000
111 -4.4064 2.00000
112 -4.3878 2.00000
113 -4.3536 2.00000
114 -4.3244 2.00000
115 -4.3060 2.00000
116 -4.2930 2.00000
117 -4.1597 2.00000
118 -4.1250 2.00000
119 -4.0396 2.00000
120 -4.0321 2.00000
121 -4.0001 2.00000
122 -3.9733 2.00000
123 -3.9206 2.00000
124 -3.6870 2.00000
125 -3.6477 2.00000
126 -3.6415 2.00000
127 -3.6239 2.00000
128 -3.5210 2.00000
129 -3.4619 2.00000
130 -3.4106 2.00000
131 -3.4000 2.00000
132 -3.3743 2.00000
133 -3.3677 2.00000
134 -3.1208 2.00000
135 -3.1174 2.00000
136 -3.0765 2.00000
137 -2.7863 2.00000
138 -2.5674 2.00000
139 -2.5528 2.00000
140 -2.4681 2.00000
141 -2.3791 2.00000
142 -2.3362 2.00000
143 -2.2580 2.00000
144 -2.2463 2.00000
145 -2.2361 2.00000
146 -2.2132 2.00000
147 -2.1702 2.00000
148 -2.1575 2.00000
149 -2.1380 2.00000
150 -2.0872 2.00000
151 -2.0297 2.00000
152 -1.9858 2.00000
153 -1.8846 2.00000
154 -1.8691 2.00000
155 -1.7850 2.00000
156 -1.7340 2.00000
157 -1.6782 2.00000
158 -1.5715 2.00000
159 -1.4061 2.00021
160 -1.3722 2.00052
161 -1.1033 2.05836
162 -0.8969 1.66230
163 -0.7675 0.64704
164 -0.5770 -0.06979
165 0.3834 -0.00000
166 0.7058 -0.00000
167 0.7116 -0.00000
168 0.7756 -0.00000
169 0.7822 -0.00000
170 0.7864 -0.00000
171 0.9636 -0.00000
172 0.9879 -0.00000
173 1.0284 -0.00000
174 1.0743 -0.00000
175 1.1337 -0.00000
176 1.2778 -0.00000
177 1.2940 -0.00000
178 1.4435 -0.00000
179 1.6321 -0.00000
180 1.6694 -0.00000
181 1.7774 -0.00000
182 1.7833 -0.00000
183 2.1420 -0.00000
184 2.1493 -0.00000
185 2.2152 -0.00000
186 2.2979 -0.00000
187 2.3160 -0.00000
188 2.3516 -0.00000
189 2.4708 -0.00000
190 2.5149 -0.00000
191 2.5360 -0.00000
192 2.5560 -0.00000
193 2.5934 -0.00000
194 2.6240 -0.00000
195 2.6488 -0.00000
196 2.8823 -0.00000
197 2.8870 -0.00000
198 2.9479 -0.00000
199 3.0662 -0.00000
200 3.2208 -0.00000
201 3.2457 -0.00000
202 3.2487 -0.00000
203 3.2728 -0.00000
204 3.2836 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.8939 2.00000
3 -24.3812 2.00000
4 -24.3356 2.00000
5 -22.5387 2.00000
6 -21.4791 2.00000
7 -21.4762 2.00000
8 -21.4454 2.00000
9 -21.4429 2.00000
10 -21.3203 2.00000
11 -21.2832 2.00000
12 -20.7842 2.00000
13 -20.7810 2.00000
14 -20.7792 2.00000
15 -20.7451 2.00000
16 -20.7419 2.00000
17 -20.7412 2.00000
18 -20.6615 2.00000
19 -20.5830 2.00000
20 -20.5738 2.00000
21 -20.4960 2.00000
22 -20.4556 2.00000
23 -15.8371 2.00000
24 -11.7555 2.00000
25 -11.7496 2.00000
26 -11.1339 2.00000
27 -11.1128 2.00000
28 -10.9090 2.00000
29 -10.8652 2.00000
30 -10.7490 2.00000
31 -10.7403 2.00000
32 -10.6758 2.00000
33 -10.5527 2.00000
34 -10.4889 2.00000
35 -10.4427 2.00000
36 -10.2829 2.00000
37 -10.2211 2.00000
38 -10.2084 2.00000
39 -10.1757 2.00000
40 -9.6889 2.00000
41 -9.6406 2.00000
42 -9.6050 2.00000
43 -9.5117 2.00000
44 -9.4849 2.00000
45 -9.3855 2.00000
46 -9.3195 2.00000
47 -9.3159 2.00000
48 -9.2938 2.00000
49 -9.2335 2.00000
50 -8.6160 2.00000
51 -8.5904 2.00000
52 -8.5685 2.00000
53 -8.3783 2.00000
54 -8.3701 2.00000
55 -8.2925 2.00000
56 -8.1966 2.00000
57 -7.9734 2.00000
58 -7.8516 2.00000
59 -7.6929 2.00000
60 -7.4682 2.00000
61 -7.4610 2.00000
62 -7.3901 2.00000
63 -7.3663 2.00000
64 -7.2710 2.00000
65 -7.2210 2.00000
66 -6.9952 2.00000
67 -6.8578 2.00000
68 -6.8047 2.00000
69 -6.7632 2.00000
70 -6.6608 2.00000
71 -6.5992 2.00000
72 -6.5501 2.00000
73 -6.4630 2.00000
74 -6.4186 2.00000
75 -6.2872 2.00000
76 -6.0104 2.00000
77 -5.9475 2.00000
78 -5.9089 2.00000
79 -5.8594 2.00000
80 -5.8098 2.00000
81 -5.7505 2.00000
82 -5.7324 2.00000
83 -5.6373 2.00000
84 -5.6092 2.00000
85 -5.5407 2.00000
86 -5.4860 2.00000
87 -5.4134 2.00000
88 -5.3801 2.00000
89 -5.3524 2.00000
90 -5.3053 2.00000
91 -5.2962 2.00000
92 -5.2568 2.00000
93 -5.2048 2.00000
94 -5.1444 2.00000
95 -5.1109 2.00000
96 -5.0515 2.00000
97 -4.9411 2.00000
98 -4.9216 2.00000
99 -4.9062 2.00000
100 -4.8704 2.00000
101 -4.8627 2.00000
102 -4.8167 2.00000
103 -4.8048 2.00000
104 -4.7927 2.00000
105 -4.6547 2.00000
106 -4.6466 2.00000
107 -4.5983 2.00000
108 -4.5829 2.00000
109 -4.5393 2.00000
110 -4.4775 2.00000
111 -4.4608 2.00000
112 -4.4313 2.00000
113 -4.3861 2.00000
114 -4.3721 2.00000
115 -4.2606 2.00000
116 -4.2354 2.00000
117 -4.2119 2.00000
118 -4.1758 2.00000
119 -4.1225 2.00000
120 -4.0962 2.00000
121 -3.9920 2.00000
122 -3.9763 2.00000
123 -3.8933 2.00000
124 -3.8548 2.00000
125 -3.8233 2.00000
126 -3.7638 2.00000
127 -3.7498 2.00000
128 -3.7262 2.00000
129 -3.6043 2.00000
130 -3.5627 2.00000
131 -3.3757 2.00000
132 -3.3517 2.00000
133 -3.2766 2.00000
134 -3.2579 2.00000
135 -3.1844 2.00000
136 -3.1811 2.00000
137 -3.1173 2.00000
138 -3.0151 2.00000
139 -3.0075 2.00000
140 -3.0005 2.00000
141 -2.9428 2.00000
142 -2.8280 2.00000
143 -2.8164 2.00000
144 -2.7530 2.00000
145 -2.6080 2.00000
146 -2.5345 2.00000
147 -2.3297 2.00000
148 -2.2576 2.00000
149 -2.2540 2.00000
150 -2.1407 2.00000
151 -2.1356 2.00000
152 -2.0808 2.00000
153 -2.0771 2.00000
154 -1.9666 2.00000
155 -1.9642 2.00000
156 -1.8414 2.00000
157 -1.8373 2.00000
158 -1.7824 2.00000
159 -1.7696 2.00000
160 -1.7591 2.00000
161 -1.6378 2.00000
162 -1.6154 2.00000
163 -1.3892 2.00033
164 -0.7664 0.63822
165 0.4527 -0.00000
166 0.4623 -0.00000
167 0.9241 -0.00000
168 0.9294 -0.00000
169 1.6140 -0.00000
170 1.6377 -0.00000
171 1.6941 -0.00000
172 1.6988 -0.00000
173 1.7116 -0.00000
174 1.7331 -0.00000
175 1.8685 -0.00000
176 1.8723 -0.00000
177 2.0605 -0.00000
178 2.0706 -0.00000
179 2.2729 -0.00000
180 2.2900 -0.00000
181 2.3277 -0.00000
182 2.3391 -0.00000
183 2.4407 -0.00000
184 2.4468 -0.00000
185 2.4613 -0.00000
186 2.4683 -0.00000
187 2.4825 -0.00000
188 2.4917 -0.00000
189 2.6765 -0.00000
190 2.6821 -0.00000
191 2.7083 -0.00000
192 2.7244 -0.00000
193 2.8889 -0.00000
194 2.9107 -0.00000
195 3.4098 -0.00000
196 3.4145 -0.00000
197 3.4941 -0.00000
198 3.5013 -0.00000
199 3.5686 -0.00000
200 3.5850 -0.00000
201 3.5950 -0.00000
202 3.6069 -0.00000
203 3.6991 -0.00000
204 3.7176 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.8936 2.00000
3 -24.3815 2.00000
4 -24.3357 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 32827.82383-27545.80281 31877.38943 93.04466 -95.00524 -61.18230
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Total -4.5319500 -17.1266774 -20.2656150 0.0113266 -1.4166875 -0.8676593
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VOLUME and BASIS-vectors are now :
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0.513E+01 -.350E+03 -.265E+02 -.954E+01 0.351E+03 0.244E+02 0.438E+01 -.264E+00 0.216E+01 0.250E-03 -.175E-02 0.496E-03
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0.570E+00 -.446E+03 -.636E+01 0.216E+02 0.467E+03 0.129E+02 -.222E+02 -.212E+02 -.647E+01 0.537E-05 -.232E-02 0.396E-04
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0.427E+02 -.315E+03 0.503E+02 -.710E+02 0.316E+03 -.298E+02 0.283E+02 -.100E+01 -.205E+02 0.838E-04 -.237E-02 -.196E-04
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0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.618E+01 -.605E-04 0.110E-02 0.105E-03
0.261E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.645E+01 -.594E-04 0.782E-03 -.302E-03
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-.533E+01 -.201E+03 -.120E+02 0.363E+01 0.197E+03 -.597E+01 0.175E+01 0.394E+01 0.180E+02 0.939E-04 -.248E-02 0.628E-03
0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.639E+01 -.691E-04 0.550E-03 -.103E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.595E+01 -.400E-04 0.857E-03 0.308E-03
0.401E+02 -.860E+02 0.309E+02 -.452E+02 0.869E+02 -.354E+02 0.510E+01 -.929E+00 0.448E+01 -.194E-04 -.367E-03 -.361E-04
-.411E+02 0.109E+03 -.307E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.826E+00 -.466E+01 -.359E-04 0.187E-03 0.949E-05
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.110E+03 -.357E+02 -.530E+01 0.870E+00 0.469E+01 -.206E-04 0.123E-03 -.318E-04
0.416E+02 -.853E+02 -.288E+02 -.466E+02 0.864E+02 0.332E+02 0.509E+01 -.107E+01 -.441E+01 -.338E-04 -.364E-03 -.251E-04
0.475E+02 -.118E+03 -.308E+01 -.535E+02 0.124E+03 0.894E+00 0.572E+01 -.567E+01 0.226E+01 -.331E-04 -.364E-03 0.421E-04
-.415E+02 0.109E+03 -.309E+02 0.468E+02 -.110E+03 0.356E+02 -.529E+01 0.864E+00 -.469E+01 -.622E-05 0.110E-03 -.368E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.864E+00 0.464E+01 -.188E-04 0.173E-03 0.600E-04
-.348E+02 -.115E+03 0.226E+02 0.404E+02 0.121E+03 -.228E+02 -.558E+01 -.575E+01 0.926E-01 0.252E-04 -.395E-03 0.170E-04
0.373E+02 -.825E+02 0.293E+02 -.424E+02 0.835E+02 -.337E+02 0.511E+01 -.948E+00 0.439E+01 -.141E-04 -.362E-03 -.381E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.833E+00 -.467E+01 -.228E-04 0.183E-03 0.193E-04
-.416E+02 0.110E+03 0.311E+02 0.468E+02 -.110E+03 -.358E+02 -.529E+01 0.871E+00 0.469E+01 -.200E-04 0.122E-03 -.340E-04
0.347E+02 -.850E+02 -.334E+02 -.398E+02 0.860E+02 0.379E+02 0.506E+01 -.997E+00 -.445E+01 -.456E-04 -.363E-03 -.222E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.110E+03 0.356E+02 -.530E+01 0.864E+00 -.469E+01 -.462E-05 0.107E-03 -.376E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.839E+00 0.465E+01 -.190E-04 0.171E-03 0.591E-04
0.147E+02 -.126E+03 -.186E+02 -.149E+02 0.130E+03 0.187E+02 0.113E+00 -.497E+01 -.610E-01 -.212E-03 -.997E-03 0.352E-03
0.238E+02 -.473E+03 -.341E+02 -.255E+02 0.473E+03 0.356E+02 0.164E+01 0.102E+00 -.148E+01 -.366E-03 -.297E-02 0.754E-03
-.207E+03 -.754E+03 -.631E+02 0.249E+03 0.767E+03 0.562E+02 -.414E+02 -.135E+02 0.691E+01 0.632E-03 -.270E-02 0.695E-03
-.189E+02 -.756E+03 0.341E+03 0.265E+02 0.773E+03 -.385E+03 -.765E+01 -.174E+02 0.435E+02 -.648E-03 -.316E-02 -.791E-03
0.453E+02 -.784E+03 -.332E+03 -.555E+02 0.801E+03 0.376E+03 0.103E+02 -.168E+02 -.431E+02 0.150E-03 -.245E-02 0.526E-03
0.195E+03 -.743E+03 0.446E+02 -.235E+03 0.756E+03 -.363E+02 0.392E+02 -.123E+02 -.848E+01 -.472E-03 -.274E-02 0.251E-03
0.116E+03 -.836E+03 -.167E+03 -.120E+03 0.849E+03 0.172E+03 0.403E+01 -.128E+02 -.555E+01 -.246E-02 0.112E-02 0.414E-02
-.176E+03 -.748E+03 0.255E+03 0.182E+03 0.748E+03 -.262E+03 -.569E+01 0.200E+00 0.772E+01 0.226E-02 -.186E-02 -.283E-02
-----------------------------------------------------------------------------------------------
-.710E+02 0.104E+02 0.132E+02 -.568E-13 -.341E-12 0.000E+00 0.710E+02 -.104E+02 -.132E+02 -.202E-02 -.358E-01 0.334E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50098 7.77824 0.68265 -0.000329 -0.004466 -0.002692
6.50377 9.75407 4.81771 0.005668 -0.004763 0.015556
0.75319 7.77544 2.09087 -0.000279 -0.002502 0.003242
0.75468 9.70331 3.44536 0.003365 0.001975 -0.011633
6.55884 13.71136 4.72972 -0.006701 0.025749 0.033142
0.79417 13.60973 3.33287 0.036430 0.065312 -0.001815
6.50241 11.60672 0.71162 0.036827 0.050469 -0.048625
6.47442 5.80742 4.79134 0.002031 -0.004463 0.010113
0.76132 11.60693 2.08910 0.019517 0.014377 0.031820
0.72618 5.78890 3.40280 0.001598 -0.004207 -0.012058
2.54755 16.65340 5.72624 0.345674 0.518166 -0.205330
6.50386 7.79215 6.11806 -0.000929 0.001312 -0.005196
6.50675 9.71612 10.17571 -0.004723 -0.014747 0.014709
0.75570 7.80302 7.51899 0.002863 0.002975 -0.000940
0.76203 9.78035 8.80595 0.002783 0.028635 -0.018506
6.50334 13.60187 10.28818 0.043192 0.071018 -0.004855
0.75770 13.71762 8.92029 0.047011 -0.097877 0.049269
6.51433 11.75185 6.08859 0.005056 0.003771 0.027334
6.47485 5.78737 10.21568 -0.001094 -0.003678 0.014645
0.75953 11.77289 7.50656 0.002418 0.060514 0.039879
0.72773 5.81012 8.83129 0.001749 -0.010479 -0.005631
2.66922 7.77765 0.68325 0.002175 -0.002053 -0.002928
2.67481 9.74672 4.81210 -0.006927 0.046817 0.029527
4.58538 7.77871 2.09013 -0.000628 -0.012968 0.003003
4.59197 9.70505 3.44515 -0.004426 -0.003803 -0.012508
2.71515 13.69353 4.71466 0.001280 -0.288549 -0.174661
4.64216 13.63873 3.34900 -0.025287 0.036645 -0.022518
2.68761 11.60602 0.72252 -0.017566 0.018667 -0.035777
2.64270 5.80135 4.78985 0.003986 0.000073 0.007576
4.60178 11.62328 2.11201 -0.007698 0.005000 -0.002856
4.55886 5.79189 3.40245 0.001739 -0.004694 -0.010683
2.66958 7.78588 6.11724 0.004673 0.020088 -0.010811
2.67860 9.71808 10.18084 -0.001188 -0.011308 0.012039
4.58654 7.79708 7.51489 0.000848 0.004319 0.010856
4.59229 9.77181 8.80298 -0.004846 0.005957 -0.012965
2.67403 13.59326 10.30276 -0.014504 0.033139 0.046493
4.57740 13.68419 8.91360 -0.011688 -0.139840 0.089658
2.68021 11.74163 6.09711 -0.013825 0.080676 -0.004155
2.64275 5.78697 10.21692 0.004023 -0.005093 0.012014
4.59905 11.75957 7.50384 -0.015357 -0.001789 -0.000629
4.55836 5.80618 8.83141 0.004727 -0.002431 -0.011153
4.59090 16.70593 8.04711 -0.036444 0.006008 0.033583
2.74408 15.04785 5.63022 -0.083393 -0.527542 0.137208
0.85758 14.93137 2.29076 -0.017576 -0.024694 0.037383
2.55838 4.50348 5.86500 0.006284 0.000614 -0.000649
0.64060 4.48053 2.34001 0.007313 -0.003511 0.002760
2.77592 14.91161 0.50455 -0.017941 -0.039432 -0.014824
0.96596 15.16504 8.16905 0.170674 -0.097424 -0.022026
2.55719 4.48160 0.44583 0.006155 -0.004245 -0.003344
0.64293 4.52333 7.74319 0.005430 -0.008427 0.001760
6.53440 15.05350 5.69715 0.007728 -0.082621 -0.029979
4.70784 14.93708 2.28380 0.005681 -0.017277 0.033094
6.38901 4.51096 5.86839 0.006209 -0.000506 -0.003165
4.47444 4.48395 2.33915 0.007029 -0.003100 0.003715
6.60626 14.92762 0.48273 -0.003014 -0.022126 -0.031760
4.55067 15.07049 8.04683 0.053084 -0.166206 0.035179
6.38989 4.48252 0.44520 0.006972 -0.003873 -0.004150
4.47336 4.51752 7.74529 0.006724 -0.004651 0.002557
0.09255 15.03257 1.63810 -0.003198 -0.021441 0.007470
7.15010 4.42582 6.52002 -0.003101 0.003201 -0.004815
1.40004 4.39003 1.68896 -0.004278 0.003110 0.003721
2.00834 15.03339 1.15138 0.028943 -0.005208 -0.017579
0.27655 15.80168 7.91431 -0.264007 0.048092 0.072789
7.14868 4.39271 1.09734 -0.003654 0.002817 -0.004738
1.40526 4.43272 7.09401 -0.001113 -0.000412 0.000535
7.23721 15.73841 5.66398 -0.062639 0.023116 -0.064735
3.93454 15.04091 1.63923 -0.005959 -0.011121 0.029434
3.31854 4.41763 6.51725 -0.000717 0.004043 -0.003571
5.23322 4.39332 1.68723 -0.003660 0.004470 0.004868
5.84293 15.03921 1.13635 -0.026399 0.018330 0.020284
3.31662 4.39198 1.09703 -0.003265 0.003779 -0.002923
5.23530 4.43036 7.09487 -0.002405 0.000775 0.002943
3.44985 18.41124 6.97454 -0.095784 -1.073084 0.067848
3.48332 17.30270 6.94752 -0.077641 0.826343 0.083087
6.14527 17.08727 7.81739 -0.209965 -0.008940 0.008861
2.78215 17.19573 4.23143 -0.076697 0.013118 0.382664
4.26866 17.23595 9.52222 0.128984 -0.038391 -0.006065
0.97371 16.92603 5.99663 -0.171910 0.003216 -0.187276
3.38450 19.91011 7.07467 0.322064 -0.030187 -0.447548
4.38157 19.34591 5.66378 -0.036152 0.757443 0.045457
-----------------------------------------------------------------------------------
total drift: 0.003972 0.016116 -0.000298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0505104028 eV
energy without entropy= -444.0093618818 energy(sigma->0) = -444.03679423
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.164 1.791
6 0.710 0.923 0.151 1.784
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.629 0.957 0.485 2.072
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.711 0.922 0.151 1.784
17 0.705 0.919 0.168 1.792
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.694
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.707
25 0.723 0.933 0.062 1.719
26 0.703 0.919 0.173 1.795
27 0.711 0.921 0.152 1.783
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.722
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.711 0.924 0.151 1.786
37 0.703 0.920 0.174 1.797
38 0.725 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.148 1.770
42 0.628 0.955 0.484 2.067
43 1.236 2.987 0.005 4.228
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.242 2.952 0.010 4.204
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.236 2.979 0.005 4.220
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.126 0.004 0.000 0.131
74 0.962 2.253 0.007 3.223
75 1.472 3.751 0.005 5.228
76 1.474 3.746 0.006 5.226
77 1.474 3.750 0.006 5.229
78 1.471 3.758 0.005 5.234
79 1.499 3.572 0.002 5.073
80 1.501 3.557 0.002 5.059
--------------------------------------------------
tot 61.81 110.38 5.02 177.21
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 838.200
User time (sec): 835.789
System time (sec): 2.412
Elapsed time (sec): 838.443
Maximum memory used (kb): 1605956.
Average memory used (kb): N/A
Minor page faults: 190326
Major page faults: 0
Voluntary context switches: 9344