iterations/neb0_image03_iter65_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 22:44:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.35 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 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68
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 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 15 2.38 18 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 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.37 38 2.38
27 0.606 0.538 0.309- 52 1.68 5 2.36 26 2.37 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.194- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 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- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.354 0.593 0.522- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.64 37 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 0.011 0.593 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 0.028 0.622 0.736- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.939 0.622 0.519- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 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 0.439 0.726 0.650- 74 1.08
74 0.450 0.684 0.644- 73 1.08 11 1.68 42 1.68
75 0.798 0.675 0.719- 42 1.61
76 0.365 0.680 0.393- 11 1.60
77 0.560 0.680 0.880- 42 1.60
78 0.125 0.668 0.547- 11 1.62
79 0.454 0.786 0.640-
80 0.581 0.765 0.514-
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)
0.848450340 0.307212190 0.063048140
0.848845530 0.385245530 0.444861500
0.098427650 0.307088660 0.193121790
0.098598760 0.383319290 0.318071540
0.856005010 0.540994670 0.436771840
0.103441410 0.537498800 0.307537410
0.850427640 0.458889500 0.064636240
0.845186400 0.229347960 0.442141380
0.099542470 0.458466010 0.193094090
0.095077190 0.228601630 0.314020370
0.332180290 0.657303740 0.528553270
0.848924390 0.307720070 0.564623270
0.849405230 0.383864470 0.939057850
0.099023240 0.308329370 0.693841100
0.099444660 0.386553530 0.812276520
0.850791080 0.537758290 0.949037630
0.101904210 0.541595050 0.824546510
0.850066640 0.463975820 0.562828330
0.845143660 0.228526490 0.942592310
0.099109570 0.465331650 0.693383600
0.095264260 0.229463170 0.814800960
0.348327280 0.307067740 0.063038610
0.348828050 0.385385600 0.444533630
0.598317210 0.307191320 0.193127870
0.599084520 0.383551670 0.317894840
0.354041940 0.540065760 0.434395710
0.606360600 0.538363070 0.308770310
0.350548800 0.458065240 0.067052420
0.345134450 0.229280880 0.442011060
0.601726300 0.459014580 0.193603430
0.595143720 0.228672100 0.314051100
0.348638730 0.307774280 0.564210670
0.349242840 0.383686750 0.939396450
0.598587770 0.307915270 0.693466550
0.599191260 0.385806550 0.812407080
0.350381570 0.536549260 0.952114030
0.598266690 0.539530610 0.824270150
0.348951870 0.463854920 0.563224110
0.345134820 0.228467800 0.942685200
0.599466960 0.464119010 0.692539310
0.595073260 0.229274580 0.814758000
0.597091910 0.658949310 0.743201460
0.354160450 0.592982410 0.522356910
0.111028470 0.589751630 0.211837300
0.334194850 0.177981210 0.541115140
0.083901510 0.176896390 0.216044210
0.362905330 0.588780080 0.047398480
0.126001360 0.598854250 0.753747060
0.334035970 0.176905130 0.041036840
0.084241940 0.178576180 0.714556140
0.853762720 0.593527420 0.527186730
0.614377560 0.590125770 0.211911080
0.834029960 0.178088640 0.541346810
0.584192240 0.176998790 0.215978030
0.861765440 0.589938970 0.044827570
0.593912460 0.594347500 0.743516320
0.834086510 0.176953890 0.040943450
0.584155700 0.178305250 0.714759370
0.011316240 0.593373460 0.151313670
0.933243560 0.174774530 0.601522610
0.182823830 0.173353280 0.155852070
0.262338310 0.593823380 0.106373280
0.028126790 0.622272510 0.735563460
0.933002390 0.173446860 0.101174830
0.183568670 0.175031320 0.654532110
0.939155560 0.622197270 0.518748300
0.513145500 0.594009200 0.152645670
0.433357920 0.174516700 0.601260280
0.683088210 0.173513920 0.155726330
0.761625410 0.594220420 0.104837240
0.432965570 0.173443210 0.101260320
0.683429070 0.174912840 0.654632870
0.439230980 0.725985300 0.650071420
0.449709400 0.683638750 0.643736780
0.797741200 0.674863480 0.718635780
0.365105750 0.679826540 0.392949070
0.560134770 0.679518930 0.880142850
0.124973440 0.667871600 0.546900060
0.453906970 0.785736940 0.640189560
0.580500380 0.765418190 0.514023730
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)
0.84845034 0.30721219 0.06304814
0.84884553 0.38524553 0.44486150
0.09842765 0.30708866 0.19312179
0.09859876 0.38331929 0.31807154
0.85600501 0.54099467 0.43677184
0.10344141 0.53749880 0.30753741
0.85042764 0.45888950 0.06463624
0.84518640 0.22934796 0.44214138
0.09954247 0.45846601 0.19309409
0.09507719 0.22860163 0.31402037
0.33218029 0.65730374 0.52855327
0.84892439 0.30772007 0.56462327
0.84940523 0.38386447 0.93905785
0.09902324 0.30832937 0.69384110
0.09944466 0.38655353 0.81227652
0.85079108 0.53775829 0.94903763
0.10190421 0.54159505 0.82454651
0.85006664 0.46397582 0.56282833
0.84514366 0.22852649 0.94259231
0.09910957 0.46533165 0.69338360
0.09526426 0.22946317 0.81480096
0.34832728 0.30706774 0.06303861
0.34882805 0.38538560 0.44453363
0.59831721 0.30719132 0.19312787
0.59908452 0.38355167 0.31789484
0.35404194 0.54006576 0.43439571
0.60636060 0.53836307 0.30877031
0.35054880 0.45806524 0.06705242
0.34513445 0.22928088 0.44201106
0.60172630 0.45901458 0.19360343
0.59514372 0.22867210 0.31405110
0.34863873 0.30777428 0.56421067
0.34924284 0.38368675 0.93939645
0.59858777 0.30791527 0.69346655
0.59919126 0.38580655 0.81240708
0.35038157 0.53654926 0.95211403
0.59826669 0.53953061 0.82427015
0.34895187 0.46385492 0.56322411
0.34513482 0.22846780 0.94268520
0.59946696 0.46411901 0.69253931
0.59507326 0.22927458 0.81475800
0.59709191 0.65894931 0.74320146
0.35416045 0.59298241 0.52235691
0.11102847 0.58975163 0.21183730
0.33419485 0.17798121 0.54111514
0.08390151 0.17689639 0.21604421
0.36290533 0.58878008 0.04739848
0.12600136 0.59885425 0.75374706
0.33403597 0.17690513 0.04103684
0.08424194 0.17857618 0.71455614
0.85376272 0.59352742 0.52718673
0.61437756 0.59012577 0.21191108
0.83402996 0.17808864 0.54134681
0.58419224 0.17699879 0.21597803
0.86176544 0.58993897 0.04482757
0.59391246 0.59434750 0.74351632
0.83408651 0.17695389 0.04094345
0.58415570 0.17830525 0.71475937
0.01131624 0.59337346 0.15131367
0.93324356 0.17477453 0.60152261
0.18282383 0.17335328 0.15585207
0.26233831 0.59382338 0.10637328
0.02812679 0.62227251 0.73556346
0.93300239 0.17344686 0.10117483
0.18356867 0.17503132 0.65453211
0.93915556 0.62219727 0.51874830
0.51314550 0.59400920 0.15264567
0.43335792 0.17451670 0.60126028
0.68308821 0.17351392 0.15572633
0.76162541 0.59422042 0.10483724
0.43296557 0.17344321 0.10126032
0.68342907 0.17491284 0.65463287
0.43923098 0.72598530 0.65007142
0.44970940 0.68363875 0.64373678
0.79774120 0.67486348 0.71863578
0.36510575 0.67982654 0.39294907
0.56013477 0.67951893 0.88014285
0.12497344 0.66787160 0.54690006
0.45390697 0.78573694 0.64018956
0.58050038 0.76541819 0.51402373
position of ions in cartesian coordinates (Angst):
6.50175980 7.78051737 0.68326909
6.50478818 9.75680534 4.82107974
0.75426092 7.77738882 2.09291105
0.75557216 9.70802100 3.44702398
6.55965199 13.70133921 4.73340999
0.79268187 13.61280211 3.33286287
6.51691205 11.62192725 0.70047974
6.47674790 5.80851230 4.79160109
0.76280390 11.61120186 2.09261086
0.72858601 5.78961060 3.40312039
2.54553078 16.64700598 5.72806921
6.50539249 7.79338004 6.11896918
6.50907722 9.72182834 10.17681408
0.75882499 7.80881129 7.51933640
0.76205437 9.78993201 8.80285184
6.51969713 13.61937400 10.28496755
0.78090215 13.71654456 8.93582491
6.51414567 11.75074441 6.09951695
6.47642038 5.78770759 10.21511794
0.75948655 11.78508243 7.51437835
0.73001955 5.81143014 8.83020985
2.66926678 7.77685900 0.68316581
2.67310423 9.76035278 4.81752653
4.58496461 7.77998881 2.09297694
4.59084459 9.71390630 3.44510903
2.71305879 13.67781345 4.70765925
4.64660191 13.63469078 3.34622413
2.68629051 11.60105188 0.72666451
2.64479980 5.80681342 4.79018878
4.61108881 11.62509506 2.09813071
4.56064584 5.79139534 3.40345342
2.67165345 7.79475297 6.11449773
2.67628281 9.71732737 10.18048357
4.58703794 7.79832371 7.51527730
4.59166254 9.77101385 8.80426675
2.68500901 13.58875387 10.31830729
4.58457747 13.66426013 8.93282993
2.67405307 11.74768247 6.10380612
2.64480264 5.78622120 10.21612461
4.59377526 11.75437087 7.50522856
4.56010590 5.80665387 8.82974428
4.57557502 16.68868201 8.05426745
2.71396694 15.01799111 5.66091765
0.85082227 14.93616773 2.29573590
2.56096856 4.50758772 5.86420546
0.64294566 4.48011335 2.34132728
2.78097983 14.91156206 0.51366965
0.96556102 15.16670251 8.16855286
2.55975104 4.48033470 0.44472690
0.64555441 4.52265605 7.74383067
6.54246910 15.03179414 5.71325966
4.70803668 14.94564328 2.29653547
6.39125499 4.51030851 5.86671613
4.47672355 4.48270676 2.34061007
6.60379474 14.94091234 0.48580803
4.55121057 15.05256365 8.05767967
6.39168833 4.48156961 0.44371481
4.47644354 4.51579442 7.74603313
0.08671748 15.02789492 1.63982558
7.15153872 4.42637470 6.51885692
1.40099729 4.39037984 1.68900940
2.01032470 15.03928969 1.15279489
0.21553840 15.75979804 7.97149246
7.14969061 4.39274987 1.09645794
1.40670508 4.43287822 7.09333465
7.19684297 15.75789250 5.62181020
3.93228528 15.04399580 1.65426081
3.32086508 4.41984485 6.51601398
5.23457326 4.39444824 1.68764673
5.83641168 15.04934520 1.13614843
3.31785846 4.39265743 1.09738442
5.23718531 4.42987757 7.09442662
3.36587092 18.38644890 7.04499300
3.44616810 17.31397171 6.97634286
6.11317059 17.09172747 7.78804279
2.79784187 17.21742292 4.25849124
4.29236876 17.20963232 9.53833690
0.95768397 16.91464972 5.92689814
3.47833450 19.89973089 6.93790071
4.44843246 19.38513416 5.57060881
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2355
Maximum index for augmentation-charges 4213 (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) : 0.2098110E+04 (-0.1159942E+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 = 22465.62230501
-Hartree energ DENC = -36648.94545856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73254087
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01112170
eigenvalues EBANDS = -528.39804817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.10981374 eV
energy without entropy = 2098.09869204 energy(sigma->0) = 2098.10610650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236762E+04 (-0.2146037E+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 = 22465.62230501
-Hartree energ DENC = -36648.94545856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73254087
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00423792
eigenvalues EBANDS = -2765.15290047
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.65192235 eV
energy without entropy = -138.65616027 energy(sigma->0) = -138.65333499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3251324E+03 (-0.3194334E+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 = 22465.62230501
-Hartree energ DENC = -36648.94545856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73254087
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03205147
eigenvalues EBANDS = -3090.24902250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.78433376 eV
energy without entropy = -463.75228230 energy(sigma->0) = -463.77364994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1299977E+02 (-0.1295350E+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 = 22465.62230501
-Hartree energ DENC = -36648.94545856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73254087
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02996862
eigenvalues EBANDS = -3103.25087945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.78410786 eV
energy without entropy = -476.75413924 energy(sigma->0) = -476.77411832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4596694E+00 (-0.4594674E+00)
number of electron 325.9999924 magnetization
augmentation part 12.3286405 magnetization
Broyden mixing:
rms(total) = 0.43262E+01 rms(broyden)= 0.43231E+01
rms(prec ) = 0.45283E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -36648.94545856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73254087
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03004718
eigenvalues EBANDS = -3103.71047024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.24377722 eV
energy without entropy = -477.21373004 energy(sigma->0) = -477.23376149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2362854E+02 (-0.1482745E+02)
number of electron 325.9999941 magnetization
augmentation part 7.8917511 magnetization
Broyden mixing:
rms(total) = 0.41907E+01 rms(broyden)= 0.41886E+01
rms(prec ) = 0.45971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5262
0.5262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37039.68006330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86677041
PAW double counting = 19955.70925135 -19287.23241644
entropy T*S EENTRO = 0.01891680
eigenvalues EBANDS = -2709.80187972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.61524168 eV
energy without entropy = -453.63415848 energy(sigma->0) = -453.62154728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1912075E-01 (-0.8324190E+01)
number of electron 325.9999952 magnetization
augmentation part 9.5998151 magnetization
Broyden mixing:
rms(total) = 0.21832E+01 rms(broyden)= 0.21802E+01
rms(prec ) = 0.23201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7579
1.1583 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37073.78402251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41884252
PAW double counting = 23469.89854261 -22799.51112033
entropy T*S EENTRO = -0.02106556
eigenvalues EBANDS = -2676.13971838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.63436243 eV
energy without entropy = -453.61329687 energy(sigma->0) = -453.62734057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6553063E+01 (-0.9898256E+00)
number of electron 325.9999950 magnetization
augmentation part 9.6494587 magnetization
Broyden mixing:
rms(total) = 0.13716E+01 rms(broyden)= 0.13715E+01
rms(prec ) = 0.15065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
0.3991 0.9482 1.9871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37122.08483424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23716975
PAW double counting = 29022.53945418 -28353.09824650
entropy T*S EENTRO = -0.01582573
eigenvalues EBANDS = -2625.16319581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.08129913 eV
energy without entropy = -447.06547340 energy(sigma->0) = -447.07602389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8720722E-01 (-0.2413097E+01)
number of electron 325.9999959 magnetization
augmentation part 8.8362977 magnetization
Broyden mixing:
rms(total) = 0.11880E+01 rms(broyden)= 0.11777E+01
rms(prec ) = 0.12378E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8869
1.9654 0.9639 0.3857 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37149.38718616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56418517
PAW double counting = 34824.65551885 -34156.37773598
entropy T*S EENTRO = 0.04820759
eigenvalues EBANDS = -2603.17567504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.16850635 eV
energy without entropy = -447.21671394 energy(sigma->0) = -447.18457555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.8179672E+00 (-0.3467715E+00)
number of electron 325.9999967 magnetization
augmentation part 8.7910219 magnetization
Broyden mixing:
rms(total) = 0.11002E+01 rms(broyden)= 0.10996E+01
rms(prec ) = 0.11587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8618
1.8821 0.9656 0.3985 0.5315 0.5315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37150.11804462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58116091
PAW double counting = 34910.47525955 -34241.93507444
entropy T*S EENTRO = 0.02839817
eigenvalues EBANDS = -2601.88641793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.35053915 eV
energy without entropy = -446.37893731 energy(sigma->0) = -446.36000520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8988128E+00 (-0.6868778E-01)
number of electron 325.9999958 magnetization
augmentation part 8.8590814 magnetization
Broyden mixing:
rms(total) = 0.91746E+00 rms(broyden)= 0.91714E+00
rms(prec ) = 0.97211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9781
1.3587 1.3587 1.4417 0.8811 0.4316 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37149.12575609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.21277175
PAW double counting = 34447.98753725 -33779.05989554
entropy T*S EENTRO = 0.00408615
eigenvalues EBANDS = -2601.97464907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45172632 eV
energy without entropy = -445.45581248 energy(sigma->0) = -445.45308837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1165695E+00 (-0.1021951E+01)
number of electron 325.9999950 magnetization
augmentation part 9.6810085 magnetization
Broyden mixing:
rms(total) = 0.11761E+01 rms(broyden)= 0.11655E+01
rms(prec ) = 0.12928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9593
2.2584 0.8699 0.8699 0.9725 0.9725 0.3860 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37156.21066013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.28956227
PAW double counting = 33348.91967070 -32679.12361569
entropy T*S EENTRO = -0.00872028
eigenvalues EBANDS = -2594.93871193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56829585 eV
energy without entropy = -445.55957557 energy(sigma->0) = -445.56538909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1235257E+01 (-0.1321391E+00)
number of electron 325.9999971 magnetization
augmentation part 8.9607408 magnetization
Broyden mixing:
rms(total) = 0.55454E+00 rms(broyden)= 0.53800E+00
rms(prec ) = 0.58623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
2.3492 0.9846 0.9846 0.8158 0.8158 0.4141 0.4141 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37157.79016434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93107916
PAW double counting = 34654.48554742 -33985.02391612
entropy T*S EENTRO = 0.02039303
eigenvalues EBANDS = -2593.46015680
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33303844 eV
energy without entropy = -444.35343147 energy(sigma->0) = -444.33983611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1462122E+00 (-0.6268887E-01)
number of electron 325.9999965 magnetization
augmentation part 9.0956087 magnetization
Broyden mixing:
rms(total) = 0.18318E+00 rms(broyden)= 0.18274E+00
rms(prec ) = 0.19435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
2.3280 1.2342 1.2342 0.9597 0.6245 0.6245 0.5036 0.3716 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37161.54697061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93140473
PAW double counting = 34646.50156051 -33977.00224791
entropy T*S EENTRO = -0.01962130
eigenvalues EBANDS = -2589.55513088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18682624 eV
energy without entropy = -444.16720494 energy(sigma->0) = -444.18028581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1519447E-02 (-0.6486797E-02)
number of electron 325.9999963 magnetization
augmentation part 9.1408333 magnetization
Broyden mixing:
rms(total) = 0.10608E+00 rms(broyden)= 0.10550E+00
rms(prec ) = 0.10926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
2.4496 1.4486 1.4486 1.0235 1.0235 0.6974 0.6974 0.4772 0.3794 0.3550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37164.09228350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95715894
PAW double counting = 34675.09910466 -34005.55136198
entropy T*S EENTRO = -0.02603713
eigenvalues EBANDS = -2587.07910591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18834569 eV
energy without entropy = -444.16230857 energy(sigma->0) = -444.17966665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3521892E-01 (-0.3901219E-02)
number of electron 325.9999960 magnetization
augmentation part 9.2449072 magnetization
Broyden mixing:
rms(total) = 0.20736E+00 rms(broyden)= 0.20560E+00
rms(prec ) = 0.22841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0253
2.2891 2.1651 1.1761 1.1761 1.0732 0.9576 0.6247 0.6247 0.4627 0.3814
0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37168.98326835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10276357
PAW double counting = 34768.23330465 -34098.64199579
entropy T*S EENTRO = -0.06181930
eigenvalues EBANDS = -2582.37672862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22356461 eV
energy without entropy = -444.16174531 energy(sigma->0) = -444.20295818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1505391E-01 (-0.1215900E-02)
number of electron 325.9999963 magnetization
augmentation part 9.1492169 magnetization
Broyden mixing:
rms(total) = 0.47453E-01 rms(broyden)= 0.44331E-01
rms(prec ) = 0.46899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0189
2.3460 1.7234 1.7234 1.1290 1.1290 0.8663 0.8663 0.6266 0.6266 0.4603
0.3834 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37169.73800472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18103500
PAW double counting = 34800.26548516 -34130.67770380
entropy T*S EENTRO = -0.03134597
eigenvalues EBANDS = -2581.71215557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20851070 eV
energy without entropy = -444.17716473 energy(sigma->0) = -444.19806204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7656774E-02 (-0.3995128E-03)
number of electron 325.9999962 magnetization
augmentation part 9.1710521 magnetization
Broyden mixing:
rms(total) = 0.49540E-01 rms(broyden)= 0.49490E-01
rms(prec ) = 0.54189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
2.4350 2.4350 1.7093 1.2184 1.2184 0.9185 0.9185 0.6370 0.6370 0.7733
0.4577 0.3833 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37170.52477950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19470412
PAW double counting = 34807.89313410 -34138.30015245
entropy T*S EENTRO = -0.03941338
eigenvalues EBANDS = -2580.94383958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21616747 eV
energy without entropy = -444.17675409 energy(sigma->0) = -444.20302968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.7100319E-03 (-0.4226171E-03)
number of electron 325.9999963 magnetization
augmentation part 9.1493779 magnetization
Broyden mixing:
rms(total) = 0.14036E-01 rms(broyden)= 0.13294E-01
rms(prec ) = 0.14462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
2.8797 1.9562 1.8701 1.1714 1.1714 1.2244 1.0326 0.6371 0.6371 0.7214
0.7214 0.4560 0.3834 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37171.96835765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25476544
PAW double counting = 34834.22305805 -34164.64371110
entropy T*S EENTRO = -0.03125819
eigenvalues EBANDS = -2579.55555326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21687750 eV
energy without entropy = -444.18561932 energy(sigma->0) = -444.20645811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1595373E-02 (-0.1001172E-03)
number of electron 325.9999963 magnetization
augmentation part 9.1423892 magnetization
Broyden mixing:
rms(total) = 0.24459E-01 rms(broyden)= 0.24330E-01
rms(prec ) = 0.26846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
2.9379 2.1070 1.2535 1.2535 1.4711 1.1804 1.1804 0.8661 0.8661 0.6336
0.6336 0.6639 0.4579 0.3833 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37172.57581065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28252941
PAW double counting = 34853.85504043 -34184.28513407
entropy T*S EENTRO = -0.02866310
eigenvalues EBANDS = -2578.97061412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21847288 eV
energy without entropy = -444.18980978 energy(sigma->0) = -444.20891851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2761434E-03 (-0.4839719E-04)
number of electron 325.9999963 magnetization
augmentation part 9.1565628 magnetization
Broyden mixing:
rms(total) = 0.10488E-01 rms(broyden)= 0.10117E-01
rms(prec ) = 0.11601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
2.8959 2.1418 2.1418 1.3327 1.3327 1.0496 1.0496 0.6351 0.6351 0.8751
0.8751 0.7341 0.7341 0.4575 0.3833 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37173.00978199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28398560
PAW double counting = 34851.93305887 -34182.36537358
entropy T*S EENTRO = -0.03387633
eigenvalues EBANDS = -2578.53094080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21874902 eV
energy without entropy = -444.18487269 energy(sigma->0) = -444.20745691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1081570E-02 (-0.1459161E-04)
number of electron 325.9999963 magnetization
augmentation part 9.1501568 magnetization
Broyden mixing:
rms(total) = 0.62927E-02 rms(broyden)= 0.62234E-02
rms(prec ) = 0.72034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
3.7457 2.5198 2.5198 1.3643 1.1976 1.1976 1.2230 1.2230 0.6355 0.6355
0.8774 0.8774 0.7221 0.7221 0.4578 0.3833 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37173.37166812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29382757
PAW double counting = 34859.81073896 -34190.25125136
entropy T*S EENTRO = -0.03149482
eigenvalues EBANDS = -2578.17416205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21983059 eV
energy without entropy = -444.18833577 energy(sigma->0) = -444.20933232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2419704E-02 (-0.6092466E-04)
number of electron 325.9999963 magnetization
augmentation part 9.1594283 magnetization
Broyden mixing:
rms(total) = 0.18120E-01 rms(broyden)= 0.17991E-01
rms(prec ) = 0.19996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
3.5798 2.8330 2.2024 1.5490 1.2367 1.2367 1.1357 1.1357 0.6351 0.6351
0.9195 0.7698 0.7698 0.7784 0.3457 0.3833 0.4579 0.5607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37174.62656757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30850777
PAW double counting = 34863.06543565 -34193.51464848
entropy T*S EENTRO = -0.03499299
eigenvalues EBANDS = -2576.92416390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22225030 eV
energy without entropy = -444.18725730 energy(sigma->0) = -444.21058596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2050289E-03 (-0.1341575E-04)
number of electron 325.9999963 magnetization
augmentation part 9.1583255 magnetization
Broyden mixing:
rms(total) = 0.12948E-01 rms(broyden)= 0.12947E-01
rms(prec ) = 0.14362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
4.1057 2.7503 2.3070 1.3123 1.3123 1.3709 1.1752 0.9779 0.9779 0.8548
0.8548 0.6350 0.6350 0.7721 0.3457 0.3833 0.4578 0.6392 0.6392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37174.64395273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30602827
PAW double counting = 34861.24685073 -34191.69534017
entropy T*S EENTRO = -0.03414307
eigenvalues EBANDS = -2576.90566751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22204527 eV
energy without entropy = -444.18790219 energy(sigma->0) = -444.21066424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3233716E-03 (-0.7141495E-05)
number of electron 325.9999963 magnetization
augmentation part 9.1510466 magnetization
Broyden mixing:
rms(total) = 0.41450E-02 rms(broyden)= 0.38015E-02
rms(prec ) = 0.42282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
4.8281 2.7905 2.1142 2.1142 1.3052 1.3052 1.0682 1.0682 1.0260 1.0260
0.6353 0.6353 0.8788 0.8788 0.3457 0.3833 0.7599 0.4578 0.6581 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37174.88726697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31460565
PAW double counting = 34868.75103977 -34199.20246582
entropy T*S EENTRO = -0.03149914
eigenvalues EBANDS = -2576.67096135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22236864 eV
energy without entropy = -444.19086950 energy(sigma->0) = -444.21186892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4320901E-03 (-0.6495539E-05)
number of electron 325.9999963 magnetization
augmentation part 9.1499945 magnetization
Broyden mixing:
rms(total) = 0.57268E-02 rms(broyden)= 0.56987E-02
rms(prec ) = 0.63087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
5.1742 2.8164 2.3384 2.3384 1.2713 1.2713 1.1562 1.1562 1.0362 1.0362
0.6355 0.6355 0.8996 0.8996 0.3457 0.3833 0.4578 0.6895 0.6895 0.7866
0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37174.99167385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31341717
PAW double counting = 34869.94674736 -34200.39680601
entropy T*S EENTRO = -0.03116417
eigenvalues EBANDS = -2576.56750044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22280073 eV
energy without entropy = -444.19163655 energy(sigma->0) = -444.21241267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.6811456E-04 (-0.1964874E-05)
number of electron 325.9999963 magnetization
augmentation part 9.1502395 magnetization
Broyden mixing:
rms(total) = 0.47843E-02 rms(broyden)= 0.47841E-02
rms(prec ) = 0.52958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
5.9180 2.7530 2.4552 2.4552 1.2687 1.2687 1.3230 1.3230 1.0260 1.0260
0.6354 0.6354 0.9039 0.9039 0.8731 0.8731 0.3457 0.3833 0.4578 0.7077
0.6757 0.6757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37175.01844466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31122489
PAW double counting = 34868.82435093 -34199.27291083
entropy T*S EENTRO = -0.03132609
eigenvalues EBANDS = -2576.53994230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22286884 eV
energy without entropy = -444.19154275 energy(sigma->0) = -444.21242681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3405067E-04 (-0.9542632E-06)
number of electron 325.9999963 magnetization
augmentation part 9.1514525 magnetization
Broyden mixing:
rms(total) = 0.22131E-02 rms(broyden)= 0.21971E-02
rms(prec ) = 0.24176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
6.1488 2.8393 2.3962 2.3962 1.6284 1.3020 1.3020 1.0398 1.0398 1.1004
1.1004 1.1410 0.6354 0.6354 0.8620 0.8620 0.3457 0.3833 0.4578 0.7413
0.7413 0.6604 0.6604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37175.05024452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30982560
PAW double counting = 34867.75677783 -34198.20431792
entropy T*S EENTRO = -0.03177283
eigenvalues EBANDS = -2576.50735027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22290289 eV
energy without entropy = -444.19113007 energy(sigma->0) = -444.21231195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3549597E-04 (-0.3928488E-06)
number of electron 325.9999963 magnetization
augmentation part 9.1523148 magnetization
Broyden mixing:
rms(total) = 0.65795E-03 rms(broyden)= 0.60843E-03
rms(prec ) = 0.63951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
6.6539 2.6571 2.6571 2.3598 2.3598 1.3494 1.3494 1.0818 1.0818 1.1944
1.1944 1.0470 0.6354 0.6354 0.9126 0.9126 0.8607 0.8607 0.3457 0.3833
0.4578 0.7119 0.6735 0.6735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37175.06853149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30914851
PAW double counting = 34866.93993747 -34197.38711687
entropy T*S EENTRO = -0.03209479
eigenvalues EBANDS = -2576.48846044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22293839 eV
energy without entropy = -444.19084360 energy(sigma->0) = -444.21224013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3896675E-04 (-0.3172984E-06)
number of electron 325.9999963 magnetization
augmentation part 9.1525108 magnetization
Broyden mixing:
rms(total) = 0.50392E-03 rms(broyden)= 0.49586E-03
rms(prec ) = 0.53703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
6.9531 2.9288 2.9288 2.3260 2.3260 1.3041 1.3041 1.2398 1.2398 1.1233
1.1233 1.0400 1.0400 0.6354 0.6354 0.8917 0.8917 0.3457 0.3833 0.4578
0.7955 0.7955 0.7502 0.6718 0.6718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37175.09790909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30865335
PAW double counting = 34866.03519881 -34196.48193633
entropy T*S EENTRO = -0.03216282
eigenvalues EBANDS = -2576.45900050
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22297736 eV
energy without entropy = -444.19081454 energy(sigma->0) = -444.21225642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1227152E-04 (-0.1515340E-06)
number of electron 325.9999963 magnetization
augmentation part 9.1527499 magnetization
Broyden mixing:
rms(total) = 0.73380E-03 rms(broyden)= 0.73142E-03
rms(prec ) = 0.81824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
7.0564 3.3991 2.5700 2.3880 2.3880 1.3975 1.3975 1.1652 1.1652 1.1181
1.1181 1.2215 1.2215 0.6354 0.6354 0.8559 0.8559 0.8772 0.8772 0.3457
0.3833 0.4578 0.7475 0.7475 0.6717 0.6717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37175.09860797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30769018
PAW double counting = 34865.02320020 -34195.46939661
entropy T*S EENTRO = -0.03223376
eigenvalues EBANDS = -2576.45782089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22298963 eV
energy without entropy = -444.19075586 energy(sigma->0) = -444.21224504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6567028E-05 (-0.2147136E-06)
number of electron 325.9999963 magnetization
augmentation part 9.1527499 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22465.62230501
-Hartree energ DENC = -37175.09751910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30726494
PAW double counting = 34864.58283278 -34195.02885685
entropy T*S EENTRO = -0.03214091
eigenvalues EBANDS = -2576.45875627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22299619 eV
energy without entropy = -444.19085529 energy(sigma->0) = -444.21228256
--------------------------------------------------------------------------------------------------------
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 -89.7083 2 -89.7366 3 -89.7050 4 -89.7103 5 -89.8337
6 -89.8524 7 -89.5737 8 -90.0509 9 -89.5734 10 -90.0437
11 -90.3907 12 -89.6770 13 -89.7159 14 -89.6883 15 -89.7592
16 -89.8228 17 -89.8108 18 -89.6851 19 -90.0444 20 -89.6943
21 -90.0528 22 -89.7019 23 -89.7507 24 -89.7064 25 -89.7093
26 -89.9523 27 -89.8401 28 -89.5436 29 -90.0542 30 -89.5701
31 -90.0439 32 -89.6850 33 -89.7131 34 -89.6842 35 -89.7550
36 -89.7690 37 -89.9190 38 -89.7040 39 -90.0394 40 -89.7150
41 -90.0505 42 -90.3089 43 -76.5301 44 -76.6569 45 -76.8375
46 -76.8414 47 -76.5878 48 -76.3770 49 -76.8388 50 -76.8404
51 -76.3552 52 -76.6153 53 -76.8326 54 -76.8398 55 -76.6448
56 -76.4735 57 -76.8433 58 -76.8339 59 -39.8449 60 -40.1464
61 -40.1783 62 -39.8085 63 -40.2699 64 -40.1774 65 -40.1485
66 -40.1553 67 -39.7743 68 -40.1530 69 -40.1751 70 -39.8062
71 -40.1755 72 -40.1434 73 -37.7948 74 -68.0229 75 -80.6480
76 -80.4118 77 -80.4193 78 -80.9012 79 -79.3354 80 -78.8923
E-fermi : -0.7326 XC(G=0): -5.5520 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1713 2.00000
2 -24.9809 2.00000
3 -24.4708 2.00000
4 -24.4193 2.00000
5 -22.9859 2.00000
6 -21.5771 2.00000
7 -21.5337 2.00000
8 -21.4397 2.00000
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10 -21.0462 2.00000
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17 -20.6121 2.00000
18 -20.6080 2.00000
19 -20.6074 2.00000
20 -20.5463 2.00000
21 -20.5159 2.00000
22 -20.2848 2.00000
23 -16.0471 2.00000
24 -12.2177 2.00000
25 -11.5404 2.00000
26 -11.2211 2.00000
27 -11.1428 2.00000
28 -10.8033 2.00000
29 -10.7944 2.00000
30 -10.5906 2.00000
31 -10.4849 2.00000
32 -10.3033 2.00000
33 -10.2700 2.00000
34 -10.1761 2.00000
35 -10.1598 2.00000
36 -10.0776 2.00000
37 -10.0572 2.00000
38 -9.9366 2.00000
39 -9.9120 2.00000
40 -9.8934 2.00000
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50 -8.7457 2.00000
51 -8.7047 2.00000
52 -8.5699 2.00000
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55 -8.2043 2.00000
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62 -7.4996 2.00000
63 -7.4378 2.00000
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65 -7.0100 2.00000
66 -6.9512 2.00000
67 -6.9357 2.00000
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70 -6.8041 2.00000
71 -6.7607 2.00000
72 -6.7228 2.00000
73 -6.6624 2.00000
74 -6.6412 2.00000
75 -6.5897 2.00000
76 -6.5141 2.00000
77 -6.3857 2.00000
78 -6.2454 2.00000
79 -6.1724 2.00000
80 -6.1043 2.00000
81 -5.8911 2.00000
82 -5.7432 2.00000
83 -5.6794 2.00000
84 -5.6458 2.00000
85 -5.5897 2.00000
86 -5.5682 2.00000
87 -5.5296 2.00000
88 -5.5146 2.00000
89 -5.4322 2.00000
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91 -5.3957 2.00000
92 -5.2320 2.00000
93 -5.2258 2.00000
94 -5.0814 2.00000
95 -5.0211 2.00000
96 -4.9356 2.00000
97 -4.8726 2.00000
98 -4.8621 2.00000
99 -4.8586 2.00000
100 -4.8287 2.00000
101 -4.7438 2.00000
102 -4.6573 2.00000
103 -4.6425 2.00000
104 -4.5887 2.00000
105 -4.5708 2.00000
106 -4.5524 2.00000
107 -4.5046 2.00000
108 -4.4932 2.00000
109 -4.4456 2.00000
110 -4.4049 2.00000
111 -4.3985 2.00000
112 -4.3595 2.00000
113 -4.3054 2.00000
114 -4.2838 2.00000
115 -4.2692 2.00000
116 -4.2341 2.00000
117 -4.1076 2.00000
118 -4.0639 2.00000
119 -3.9833 2.00000
120 -3.9780 2.00000
121 -3.9397 2.00000
122 -3.9336 2.00000
123 -3.8560 2.00000
124 -3.6255 2.00000
125 -3.5959 2.00000
126 -3.5802 2.00000
127 -3.5622 2.00000
128 -3.4728 2.00000
129 -3.4607 2.00000
130 -3.4021 2.00000
131 -3.3637 2.00000
132 -3.3437 2.00000
133 -3.3148 2.00000
134 -3.3084 2.00000
135 -3.1965 2.00000
136 -3.0495 2.00000
137 -3.0097 2.00000
138 -2.5149 2.00000
139 -2.4898 2.00000
140 -2.4164 2.00000
141 -2.3250 2.00000
142 -2.3012 2.00000
143 -2.1879 2.00000
144 -2.1869 2.00000
145 -2.1754 2.00000
146 -2.1489 2.00000
147 -2.1054 2.00000
148 -2.1018 2.00000
149 -2.0780 2.00000
150 -2.0263 2.00000
151 -1.9817 2.00000
152 -1.9282 2.00000
153 -1.9240 2.00000
154 -1.8236 2.00000
155 -1.8054 2.00000
156 -1.6861 2.00000
157 -1.6392 2.00000
158 -1.5980 2.00000
159 -1.5079 2.00000
160 -1.3096 2.00035
161 -1.0567 2.04426
162 -0.8336 1.74554
163 -0.6811 0.57982
164 -0.5156 -0.06368
165 0.4497 -0.00000
166 0.7702 -0.00000
167 0.7750 -0.00000
168 0.8446 -0.00000
169 0.8462 -0.00000
170 0.8527 -0.00000
171 1.0245 -0.00000
172 1.0496 -0.00000
173 1.0863 -0.00000
174 1.1374 -0.00000
175 1.1956 -0.00000
176 1.3473 -0.00000
177 1.3626 -0.00000
178 1.5087 -0.00000
179 1.6950 -0.00000
180 1.7195 -0.00000
181 1.8380 -0.00000
182 1.8411 -0.00000
183 2.2037 -0.00000
184 2.2171 -0.00000
185 2.2848 -0.00000
186 2.3623 -0.00000
187 2.3725 -0.00000
188 2.4157 -0.00000
189 2.5368 -0.00000
190 2.5814 -0.00000
191 2.6039 -0.00000
192 2.6260 -0.00000
193 2.6529 -0.00000
194 2.6889 -0.00000
195 2.6941 -0.00000
196 2.9489 -0.00000
197 2.9552 -0.00000
198 3.0243 -0.00000
199 3.1214 -0.00000
200 3.2872 -0.00000
201 3.3149 -0.00000
202 3.3209 -0.00000
203 3.3349 -0.00000
204 3.3458 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1701 2.00000
2 -24.9810 2.00000
3 -24.4702 2.00000
4 -24.4187 2.00000
5 -22.9856 2.00000
6 -21.4202 2.00000
7 -21.4182 2.00000
8 -21.3871 2.00000
9 -21.3850 2.00000
10 -21.2811 2.00000
11 -21.2499 2.00000
12 -20.7277 2.00000
13 -20.7261 2.00000
14 -20.6953 2.00000
15 -20.6923 2.00000
16 -20.6877 2.00000
17 -20.6854 2.00000
18 -20.6496 2.00000
19 -20.5879 2.00000
20 -20.5187 2.00000
21 -20.4593 2.00000
22 -20.4260 2.00000
23 -16.0465 2.00000
24 -11.6904 2.00000
25 -11.6834 2.00000
26 -11.0736 2.00000
27 -11.0484 2.00000
28 -10.8426 2.00000
29 -10.7979 2.00000
30 -10.6861 2.00000
31 -10.6739 2.00000
32 -10.6063 2.00000
33 -10.4882 2.00000
34 -10.4233 2.00000
35 -10.3703 2.00000
36 -10.2142 2.00000
37 -10.1610 2.00000
38 -10.1444 2.00000
39 -10.1008 2.00000
40 -9.6265 2.00000
41 -9.5967 2.00000
42 -9.5374 2.00000
43 -9.4624 2.00000
44 -9.4195 2.00000
45 -9.3325 2.00000
46 -9.2592 2.00000
47 -9.2555 2.00000
48 -9.2030 2.00000
49 -9.1619 2.00000
50 -8.5760 2.00000
51 -8.5377 2.00000
52 -8.5122 2.00000
53 -8.3145 2.00000
54 -8.3105 2.00000
55 -8.2290 2.00000
56 -8.1406 2.00000
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58 -7.8507 2.00000
59 -7.6498 2.00000
60 -7.4073 2.00000
61 -7.3977 2.00000
62 -7.3438 2.00000
63 -7.3236 2.00000
64 -7.2179 2.00000
65 -7.2059 2.00000
66 -7.0026 2.00000
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68 -6.8066 2.00000
69 -6.7413 2.00000
70 -6.6911 2.00000
71 -6.5682 2.00000
72 -6.4963 2.00000
73 -6.4827 2.00000
74 -6.3730 2.00000
75 -6.2301 2.00000
76 -5.9690 2.00000
77 -5.8957 2.00000
78 -5.8550 2.00000
79 -5.8106 2.00000
80 -5.7596 2.00000
81 -5.7402 2.00000
82 -5.6946 2.00000
83 -5.6453 2.00000
84 -5.5619 2.00000
85 -5.5276 2.00000
86 -5.4706 2.00000
87 -5.4246 2.00000
88 -5.3826 2.00000
89 -5.3208 2.00000
90 -5.3013 2.00000
91 -5.2587 2.00000
92 -5.2386 2.00000
93 -5.2072 2.00000
94 -5.1592 2.00000
95 -5.1146 2.00000
96 -5.0559 2.00000
97 -5.0142 2.00000
98 -4.8721 2.00000
99 -4.8643 2.00000
100 -4.8419 2.00000
101 -4.8236 2.00000
102 -4.7865 2.00000
103 -4.7701 2.00000
104 -4.7499 2.00000
105 -4.7091 2.00000
106 -4.6784 2.00000
107 -4.5560 2.00000
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110 -4.4281 2.00000
111 -4.4272 2.00000
112 -4.3812 2.00000
113 -4.3487 2.00000
114 -4.3272 2.00000
115 -4.2282 2.00000
116 -4.1983 2.00000
117 -4.1655 2.00000
118 -4.1411 2.00000
119 -4.0770 2.00000
120 -4.0474 2.00000
121 -3.9403 2.00000
122 -3.9168 2.00000
123 -3.8327 2.00000
124 -3.8063 2.00000
125 -3.7621 2.00000
126 -3.7070 2.00000
127 -3.6895 2.00000
128 -3.6718 2.00000
129 -3.5465 2.00000
130 -3.5024 2.00000
131 -3.4645 2.00000
132 -3.3363 2.00000
133 -3.2889 2.00000
134 -3.2351 2.00000
135 -3.2000 2.00000
136 -3.1689 2.00000
137 -3.1153 2.00000
138 -3.1062 2.00000
139 -2.9583 2.00000
140 -2.9402 2.00000
141 -2.9304 2.00000
142 -2.8842 2.00000
143 -2.7619 2.00000
144 -2.7293 2.00000
145 -2.5543 2.00000
146 -2.4803 2.00000
147 -2.3044 2.00000
148 -2.1938 2.00000
149 -2.1896 2.00000
150 -2.0763 2.00000
151 -2.0751 2.00000
152 -2.0264 2.00000
153 -2.0178 2.00000
154 -1.9214 2.00000
155 -1.9011 2.00000
156 -1.8981 2.00000
157 -1.7865 2.00000
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159 -1.7361 2.00000
160 -1.7053 2.00000
161 -1.6382 2.00000
162 -1.5652 2.00000
163 -1.5313 2.00000
164 -0.6802 0.57341
165 0.5141 -0.00000
166 0.5243 -0.00000
167 0.9872 -0.00000
168 0.9894 -0.00000
169 1.6849 -0.00000
170 1.7092 -0.00000
171 1.7531 -0.00000
172 1.7563 -0.00000
173 1.7737 -0.00000
174 1.7924 -0.00000
175 1.9275 -0.00000
176 1.9377 -0.00000
177 2.1289 -0.00000
178 2.1392 -0.00000
179 2.3378 -0.00000
180 2.3416 -0.00000
181 2.3949 -0.00000
182 2.4082 -0.00000
183 2.5059 -0.00000
184 2.5138 -0.00000
185 2.5226 -0.00000
186 2.5340 -0.00000
187 2.5513 -0.00000
188 2.5623 -0.00000
189 2.7412 -0.00000
190 2.7471 -0.00000
191 2.7776 -0.00000
192 2.7885 -0.00000
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194 2.9768 -0.00000
195 3.4731 -0.00000
196 3.4816 -0.00000
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198 3.5664 -0.00000
199 3.6352 -0.00000
200 3.6405 -0.00000
201 3.6594 -0.00000
202 3.6640 -0.00000
203 3.7582 -0.00000
204 3.7746 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1706 2.00000
2 -24.9804 2.00000
3 -24.4705 2.00000
4 -24.4189 2.00000
5 -22.9856 2.00000
6 -21.5604 2.00000
7 -21.5513 2.00000
8 -21.4394 2.00000
9 -21.0461 2.00000
10 -21.0458 2.00000
11 -21.0436 2.00000
12 -21.0404 2.00000
13 -20.8599 2.00000
14 -20.8409 2.00000
15 -20.7139 2.00000
16 -20.6927 2.00000
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18 -20.6063 2.00000
19 -20.5855 2.00000
20 -20.5665 2.00000
21 -20.5106 2.00000
22 -20.2872 2.00000
23 -16.0470 2.00000
24 -11.9678 2.00000
25 -11.9385 2.00000
26 -11.3275 2.00000
27 -11.2916 2.00000
28 -10.6956 2.00000
29 -10.6402 2.00000
30 -10.3333 2.00000
31 -10.2406 2.00000
32 -10.1930 2.00000
33 -10.1907 2.00000
34 -10.1255 2.00000
35 -10.0608 2.00000
36 -10.0233 2.00000
37 -10.0094 2.00000
38 -9.9874 2.00000
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41 -9.9040 2.00000
42 -9.6063 2.00000
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51 -8.6517 2.00000
52 -8.6344 2.00000
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55 -8.1394 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
Ewald 28411.15568-33875.67256 27930.07364 132.21551 -126.53554 -100.18680
Hartree 32850.55623-27594.76297 31919.27038 114.38264 -130.09156 -68.14462
E(xc) -1327.81674 -1329.25637 -1327.28303 0.14788 -0.04617 -0.14842
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Kinetic 4562.43528 4551.99842 4504.37012 17.59928 -10.45914 11.02313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -4.1757227 -17.7594566 -19.9880481 0.0942499 -1.2916537 -1.1666722
in kB -3.1808868 -13.5283938 -15.2260394 0.0717956 -0.9839265 -0.8887210
external PRESSURE = -10.6451067 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.622E+03 -.499E+02 -.501E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.655E+01 -.118E-03 0.117E-02 -.411E-03
-.226E+01 -.431E+03 0.882E+01 0.252E+02 0.451E+03 -.153E+02 -.229E+02 -.205E+02 0.646E+01 -.868E-04 -.311E-02 -.285E-03
-.203E+02 -.355E+03 -.819E+02 0.546E+02 0.361E+03 0.750E+02 -.343E+02 -.623E+01 0.694E+01 -.530E-03 -.299E-02 0.398E-03
0.263E+02 0.623E+03 0.505E+02 -.501E+02 -.643E+03 -.569E+02 0.238E+02 0.209E+02 0.645E+01 -.121E-03 0.747E-03 -.278E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.205E+02 -.601E+01 -.110E-03 0.120E-02 0.567E-03
0.428E+02 -.310E+03 0.441E+02 -.688E+02 0.309E+03 -.209E+02 0.260E+02 0.966E+00 -.232E+02 0.105E-03 -.306E-02 -.285E-03
-.468E+02 -.444E+03 -.244E+02 0.689E+02 0.465E+03 0.304E+02 -.221E+02 -.213E+02 -.600E+01 0.187E-04 -.309E-02 0.280E-03
0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.627E+01 -.101E-03 0.160E-02 0.840E-04
0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.652E+01 -.117E-03 0.115E-02 -.397E-03
-.455E+02 -.451E+03 0.607E+01 0.678E+02 0.472E+03 -.124E+02 -.224E+02 -.209E+02 0.638E+01 -.120E-03 -.310E-02 -.397E-03
-.491E+01 -.202E+03 -.102E+02 0.358E+01 0.197E+03 -.746E+01 0.133E+01 0.480E+01 0.176E+02 0.204E-03 -.283E-02 0.671E-03
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.646E+01 -.135E-03 0.776E-03 -.274E-03
0.260E+02 0.619E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.236E+02 0.207E+02 -.605E+01 -.162E-03 0.115E-02 0.578E-03
0.397E+02 -.849E+02 0.310E+02 -.447E+02 0.858E+02 -.355E+02 0.507E+01 -.860E+00 0.448E+01 0.233E-04 -.481E-03 0.422E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.818E+00 -.467E+01 -.498E-04 0.258E-03 0.201E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.865E+00 0.471E+01 -.746E-04 0.179E-03 -.174E-04
0.423E+02 -.862E+02 -.288E+02 -.475E+02 0.873E+02 0.332E+02 0.517E+01 -.112E+01 -.441E+01 -.193E-03 -.447E-03 0.151E-03
0.508E+02 -.115E+03 -.651E+01 -.570E+02 0.121E+03 0.477E+01 0.614E+01 -.520E+01 0.175E+01 -.378E-03 -.196E-03 -.483E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.858E+00 -.471E+01 -.817E-04 0.161E-03 -.125E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.858E+00 0.465E+01 -.814E-04 0.241E-03 0.141E-03
-.310E+02 -.119E+03 0.267E+02 0.362E+02 0.125E+03 -.273E+02 -.521E+01 -.608E+01 0.547E+00 0.130E-05 -.517E-03 -.120E-04
0.377E+02 -.824E+02 0.290E+02 -.428E+02 0.833E+02 -.333E+02 0.513E+01 -.910E+00 0.437E+01 0.367E-04 -.455E-03 0.548E-04
-.413E+02 0.109E+03 -.309E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.847E+00 -.467E+01 -.100E-03 0.257E-03 -.160E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.529E+01 0.854E+00 0.471E+01 -.763E-04 0.178E-03 -.174E-04
0.352E+02 -.851E+02 -.331E+02 -.402E+02 0.860E+02 0.376E+02 0.508E+01 -.974E+00 -.442E+01 -.159E-03 -.455E-03 0.978E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.471E+01 -.883E-04 0.157E-03 -.131E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.831E+00 0.466E+01 -.130E-03 0.237E-03 0.181E-03
0.208E+02 -.132E+03 -.245E+02 -.211E+02 0.137E+03 0.247E+02 0.427E+00 -.560E+01 -.357E+00 -.281E-03 -.725E-03 0.461E-03
0.298E+02 -.477E+03 -.413E+02 -.313E+02 0.476E+03 0.429E+02 0.141E+01 0.501E+00 -.141E+01 -.435E-03 -.326E-02 0.103E-02
-.210E+03 -.756E+03 -.564E+02 0.251E+03 0.770E+03 0.483E+02 -.414E+02 -.141E+02 0.813E+01 0.342E-03 -.286E-02 0.854E-03
-.239E+02 -.753E+03 0.340E+03 0.319E+02 0.772E+03 -.384E+03 -.789E+01 -.189E+02 0.436E+02 -.941E-03 -.368E-02 -.729E-03
0.431E+02 -.787E+03 -.330E+03 -.520E+02 0.803E+03 0.373E+03 0.894E+01 -.163E+02 -.437E+02 0.370E-03 -.239E-02 -.237E-04
0.197E+03 -.742E+03 0.487E+02 -.236E+03 0.754E+03 -.424E+02 0.394E+02 -.115E+02 -.632E+01 -.189E-03 -.307E-02 0.483E-04
0.116E+03 -.839E+03 -.167E+03 -.119E+03 0.852E+03 0.173E+03 0.407E+01 -.130E+02 -.599E+01 -.307E-02 0.232E-02 0.546E-02
-.182E+03 -.729E+03 0.261E+03 0.188E+03 0.728E+03 -.269E+03 -.643E+01 0.115E+01 0.887E+01 0.157E-02 -.798E-03 -.178E-02
-----------------------------------------------------------------------------------------------
-.678E+02 0.985E+01 0.119E+02 0.227E-12 0.114E-11 -.114E-12 0.678E+02 -.978E+01 -.120E+02 -.565E-02 -.448E-01 0.627E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50176 7.78052 0.68327 -0.003635 0.007709 0.009364
6.50479 9.75681 4.82108 -0.009832 -0.006513 0.002597
0.75426 7.77739 2.09291 -0.002395 0.002803 -0.002972
0.75557 9.70802 3.44702 -0.010188 -0.011957 -0.000486
6.55965 13.70134 4.73341 -0.020150 -0.018578 -0.014683
0.79268 13.61280 3.33286 0.021536 0.000957 0.031325
6.51691 11.62193 0.70048 -0.011274 -0.016158 0.007323
6.47675 5.80851 4.79160 0.000850 0.000819 0.001082
0.76280 11.61120 2.09261 0.013587 -0.001952 0.009745
0.72859 5.78961 3.40312 0.000881 0.005762 -0.000607
2.54553 16.64701 5.72807 -0.019398 -0.083427 0.045459
6.50539 7.79338 6.11897 0.000039 0.001761 -0.001078
6.50908 9.72183 10.17681 -0.001832 -0.021991 0.005775
0.75882 7.80881 7.51934 -0.003970 -0.010640 -0.010072
0.76205 9.78993 8.80285 0.003077 -0.018117 0.008095
6.51970 13.61937 10.28497 0.004420 -0.014009 -0.006917
0.78090 13.71654 8.93582 0.001582 -0.031959 0.010926
6.51415 11.75074 6.09952 -0.003027 -0.001616 0.000272
6.47642 5.78771 10.21512 0.000619 0.013746 0.005499
0.75949 11.78508 7.51438 -0.001678 0.008459 0.020985
0.73002 5.81143 8.83021 -0.000167 0.002133 0.000993
2.66927 7.77686 0.68317 0.004829 0.003224 0.009480
2.67310 9.76035 4.81753 0.008391 -0.013008 -0.013444
4.58496 7.77999 2.09298 0.004199 0.015731 -0.000698
4.59084 9.71391 3.44511 0.011615 -0.013137 -0.002758
2.71306 13.67781 4.70766 0.018282 -0.073277 -0.039664
4.64660 13.63469 3.34622 -0.034253 0.004868 0.035998
2.68629 11.60105 0.72666 0.009909 0.008237 -0.015339
2.64480 5.80681 4.79019 0.001808 0.000031 -0.003164
4.61109 11.62510 2.09813 -0.009350 0.006007 0.038091
4.56065 5.79140 3.40345 0.003743 0.012053 -0.005285
2.67165 7.79475 6.11450 0.001665 -0.006946 0.008209
2.67628 9.71733 10.18048 0.005564 -0.009883 0.007032
4.58704 7.79832 7.51528 0.005585 -0.002050 -0.003026
4.59166 9.77101 8.80427 0.001901 -0.006456 0.005273
2.68501 13.58875 10.31831 -0.008144 0.011821 -0.021804
4.58458 13.66426 8.93283 -0.001303 -0.024986 0.021873
2.67405 11.74768 6.10381 0.007614 0.020502 -0.005346
2.64480 5.78622 10.21612 0.001282 0.002732 0.005131
4.59378 11.75437 7.50523 0.013163 0.009733 0.010957
4.56011 5.80665 8.82974 0.002717 -0.003388 0.001993
4.57558 16.68868 8.05427 -0.107320 -0.088954 -0.020845
2.71397 15.01799 5.66092 0.058353 0.079308 -0.008917
0.85082 14.93617 2.29574 -0.008481 -0.001350 0.005616
2.56097 4.50759 5.86421 -0.001677 0.000791 0.004349
0.64295 4.48011 2.34133 0.001791 0.000287 0.000869
2.78098 14.91156 0.51367 0.011100 -0.003390 0.009460
0.96556 15.16670 8.16855 -0.035968 -0.002342 -0.003482
2.55975 4.48033 0.44473 -0.000450 -0.005966 -0.000016
0.64555 4.52266 7.74383 -0.001296 0.000410 -0.001903
6.54247 15.03179 5.71326 -0.035975 -0.000833 -0.006544
4.70804 14.94564 2.29654 0.003358 -0.002585 0.003949
6.39125 4.51031 5.86672 0.001662 -0.002880 0.001671
4.47672 4.48271 2.34061 0.001217 0.002095 0.002376
6.60379 14.94091 0.48581 -0.005313 0.010471 0.000931
4.55121 15.05256 8.05768 -0.004898 0.024189 -0.039842
6.39169 4.48157 0.44371 0.002550 0.003991 -0.003346
4.47644 4.51579 7.74603 -0.000105 -0.005008 -0.001123
0.08672 15.02789 1.63983 -0.006588 0.010509 0.003464
7.15154 4.42637 6.51886 0.003501 0.000495 0.001414
1.40100 4.39038 1.68901 0.003790 0.002617 0.001367
2.01032 15.03929 1.15279 -0.000205 -0.010936 0.001556
0.21554 15.75980 7.97149 -0.073494 0.007206 0.011695
7.14969 4.39275 1.09646 0.001139 0.002474 -0.001494
1.40671 4.43288 7.09333 0.003937 0.004803 0.001104
7.19684 15.75789 5.62181 -0.016881 -0.001561 -0.015452
3.93229 15.04400 1.65426 0.006284 -0.000206 0.013891
3.32087 4.41984 6.51601 0.003593 0.007335 0.000290
5.23457 4.39445 1.68765 0.000360 0.000853 0.002284
5.83641 15.04935 1.13615 0.005607 0.007397 0.002793
3.31786 4.39266 1.09738 0.002033 0.001353 -0.001352
5.23719 4.42988 7.09443 0.003375 0.000707 0.000798
3.36587 18.38645 7.04499 0.106314 -0.447739 -0.137687
3.44617 17.31397 6.97634 -0.085709 0.014294 0.120362
6.11317 17.09173 7.78804 -0.047564 -0.003102 -0.010332
2.79784 17.21742 4.25849 0.116755 -0.022914 0.071026
4.29237 17.20963 9.53834 0.043703 0.024404 0.038111
0.95768 16.91465 5.92690 -0.074352 0.052351 -0.047705
3.47833 19.89973 6.93790 0.221166 0.144694 -0.323247
4.44843 19.38513 5.57061 -0.103572 0.447698 0.167780
-----------------------------------------------------------------------------------
total drift: 0.008321 0.023401 -0.018877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2229961946 eV
energy without entropy= -444.1908552860 energy(sigma->0) = -444.21228256
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.926 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.165 1.794
6 0.710 0.926 0.152 1.788
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.060 1.726
10 0.706 0.916 0.148 1.771
11 0.628 0.950 0.478 2.056
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.710 0.927 0.152 1.789
17 0.705 0.924 0.166 1.795
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.148 1.771
20 0.726 0.915 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.924 0.057 1.705
25 0.723 0.930 0.062 1.716
26 0.704 0.917 0.169 1.790
27 0.711 0.921 0.151 1.783
28 0.726 0.942 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.930 0.153 1.793
37 0.703 0.921 0.171 1.795
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.954 0.484 2.065
43 1.236 2.973 0.005 4.215
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.245 2.943 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.977 0.005 4.218
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.004 0.000 0.139
74 0.961 2.257 0.007 3.226
75 1.472 3.752 0.005 5.230
76 1.475 3.749 0.006 5.229
77 1.474 3.751 0.006 5.231
78 1.471 3.758 0.005 5.234
79 1.500 3.571 0.003 5.073
80 1.503 3.548 0.002 5.053
--------------------------------------------------
tot 61.82 110.38 5.01 177.20
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 788.434
User time (sec): 786.318
System time (sec): 2.116
Elapsed time (sec): 788.478
Maximum memory used (kb): 1596128.
Average memory used (kb): N/A
Minor page faults: 184609
Major page faults: 0
Voluntary context switches: 8522