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 22:09:47
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 = 2
MAGMOM = 0.008 0.001 0.005 0.001 2*-0.001 0.054 -0.009 0.001 0.01 0.001 0.005 0 0.001 -0.004 0 0.014 0.002 0.001 0 0.009 0.004 0.001 -0.03 -0.004 0.002 -0.011 0.042 0.01 0.006 2*0 0.001 -0.002 -0.011 0.02 -0.001 0.002 0 3*0.001 2*0 0.001 2*0 0.002 0 0.005 -0.001 0.01 0 -0.002 0 0.001 18*0
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 0.99 0.32 0.75
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.004 0.461 0.078- 3 2.34 12 2.38 22 2.42 18 2.47
2 0.993 0.542 0.431- 43 1.66 23 2.35 4 2.36 11 2.39
3 0.261 0.462 0.194- 10 2.33 1 2.34 4 2.37 20 2.38
4 0.246 0.542 0.308- 44 1.69 21 2.33 2 2.36 3 2.37
5 0.993 0.236 0.432- 49 1.73 6 2.29 25 2.29 16 2.33
6 0.243 0.236 0.317- 50 1.73 5 2.29 24 2.29 8 2.33
7 0.993 0.309 0.062- 8 2.34 27 2.34 18 2.37
8 0.243 0.309 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.993 0.385 0.436- 10 2.34 29 2.34 16 2.37 11 2.37
10 0.243 0.385 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.996 0.464 0.555- 32 2.34 9 2.37 13 2.39 2 2.39
12 0.001 0.539 0.954- 45 1.69 14 2.32 33 2.35 1 2.38
13 0.245 0.464 0.687- 11 2.39 30 2.39 19 2.41 14 2.41
14 0.233 0.541 0.816- 41 1.69 12 2.32 31 2.35 13 2.41
15 0.243 0.236 0.817- 51 1.64 34 2.29 17 2.33
16 0.993 0.309 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.243 0.309 0.686- 15 2.33 16 2.34 19 2.37
18 0.993 0.385 0.936- 19 2.34 38 2.34 7 2.37 1 2.47
19 0.243 0.385 0.813- 18 2.34 37 2.34 17 2.37 13 2.41
20 0.502 0.465 0.055- 48 2.04 3 2.38 22 2.38 37 2.40 31 2.46
21 0.489 0.552 0.435- 42 1.70 4 2.33 23 2.34 30 2.43
22 0.738 0.463 0.198- 29 2.33 23 2.37 20 2.38 1 2.42
23 0.737 0.543 0.311- 46 1.69 21 2.34 2 2.35 22 2.37
24 0.493 0.236 0.432- 25 2.29 6 2.29
25 0.743 0.236 0.317- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.493 0.309 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.743 0.309 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.493 0.385 0.436- 29 2.34 10 2.34 30 2.51
29 0.743 0.385 0.313- 22 2.33 9 2.34 28 2.34 27 2.37
30 0.492 0.470 0.554- 32 2.36 13 2.39 21 2.43 28 2.51
31 0.478 0.549 0.945- 47 1.68 14 2.35 33 2.38 20 2.46
32 0.745 0.463 0.677- 11 2.34 30 2.36 33 2.42 38 2.46
33 0.742 0.528 0.841- 48 1.76 12 2.35 31 2.38 32 2.42
34 0.493 0.236 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.743 0.236 0.817- 54 1.67 34 2.29 36 2.33
36 0.743 0.309 0.686- 35 2.33 16 2.34 38 2.37
37 0.493 0.385 0.936- 38 2.34 19 2.34 26 2.37 20 2.40
38 0.743 0.385 0.813- 18 2.34 37 2.34 36 2.37 32 2.46
39 0.147 0.654 0.809- 41 1.71 56 2.14
40 0.478 0.677 0.486- 42 1.66 57 2.04 55 2.06 58 2.09
41 0.188 0.596 0.734- 14 1.69 39 1.71
42 0.475 0.612 0.505- 40 1.66 21 1.70
43 0.986 0.596 0.518- 59 0.98 2 1.66
44 0.248 0.593 0.209- 60 1.01 4 1.69
45 0.005 0.594 0.041- 61 1.02 12 1.69
46 0.755 0.591 0.202- 62 1.00 23 1.69
47 0.488 0.603 0.037- 63 1.01 31 1.68
48 0.699 0.472 0.930- 64 1.00 33 1.76 20 2.04
49 0.978 0.182 0.529- 67 0.97 5 1.73
50 0.238 0.182 0.220- 68 0.98 6 1.73
51 0.173 0.176 0.791- 69 0.99 15 1.64
52 0.772 0.181 0.228- 70 0.99 25 1.70
53 0.503 0.183 0.029- 71 0.99 34 1.70
54 0.811 0.179 0.753- 72 1.00 35 1.67
55 0.507 0.685 0.298- 40 2.06
56 0.872 0.657 0.780- 39 2.14
57 0.678 0.722 0.553- 40 2.04
58 0.287 0.696 0.617- 40 2.09
59 0.063 0.597 0.590- 43 0.98
60 0.147 0.596 0.149- 44 1.01
61 0.902 0.596 0.100- 45 1.02
62 0.651 0.598 0.149- 46 1.00
63 0.393 0.604 0.102- 47 1.01
64 0.806 0.450 0.947- 48 1.00
65 0.159 0.760 0.476- 74 1.00
66 0.215 0.744 0.336- 74 1.03
67 0.988 0.148 0.490- 49 0.97
68 0.120 0.172 0.194- 50 0.98
69 0.046 0.171 0.774- 51 0.99
70 0.689 0.177 0.159- 52 0.99
71 0.403 0.179 0.086- 53 0.99
72 0.848 0.181 0.664- 54 1.00
73 0.270 0.804 0.398- 74 1.03
74 0.254 0.764 0.414- 65 1.00 73 1.03 66 1.03
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.004483610 0.461209820 0.077822000
0.992782480 0.542278350 0.430971830
0.261159890 0.461847640 0.194052940
0.246291980 0.541541150 0.308129760
0.992877730 0.235698250 0.431753120
0.242877730 0.235698250 0.316767720
0.992877730 0.308615610 0.062370260
0.242877730 0.308615610 0.186150580
0.992877730 0.385119740 0.435982710
0.242877730 0.385119740 0.312538130
0.996427270 0.463903620 0.554514080
0.001396170 0.538616090 0.953672670
0.244776880 0.463580440 0.687306930
0.233146450 0.540950730 0.816082610
0.242877730 0.235698250 0.816767720
0.992877730 0.308615610 0.562370260
0.242877730 0.308615610 0.686150580
0.992877730 0.385119740 0.935982710
0.242877730 0.385119740 0.812538130
0.501594350 0.464747720 0.055235270
0.488887830 0.552047660 0.435272590
0.738198820 0.463079730 0.197672960
0.737099230 0.542938450 0.311196690
0.492877730 0.235698250 0.431753120
0.742877730 0.235698250 0.316767720
0.492877730 0.308615610 0.062370260
0.742877730 0.308615610 0.186150580
0.492877730 0.385119740 0.435982710
0.742877730 0.385119740 0.312538130
0.491843530 0.470341290 0.553619610
0.477839770 0.549470520 0.945280280
0.744775150 0.463009590 0.677073010
0.741843220 0.528172940 0.840933130
0.492877730 0.235698250 0.931753120
0.742877730 0.235698250 0.816767720
0.742877730 0.308615610 0.686150580
0.492877730 0.385119740 0.935982710
0.742877730 0.385119740 0.812538130
0.147392580 0.653747510 0.809254950
0.477687780 0.677172840 0.485947550
0.188318120 0.595747820 0.733607680
0.475278040 0.611972630 0.504761640
0.985765360 0.596334910 0.517756340
0.247577070 0.592870190 0.208945740
0.004990740 0.593911320 0.041485350
0.755233060 0.590536980 0.202337430
0.488223110 0.602877390 0.036952160
0.699496550 0.471521400 0.929687360
0.977535220 0.181950410 0.529111660
0.237624060 0.181681650 0.219867920
0.172662290 0.175647940 0.790896980
0.771916550 0.181010820 0.228463520
0.503311700 0.183046120 0.028938940
0.811180610 0.179321580 0.752584310
0.507423970 0.685117190 0.298187390
0.871939990 0.656715100 0.779850950
0.678241800 0.721611210 0.552772200
0.286576220 0.696271200 0.616561700
0.062647810 0.597450950 0.590479090
0.146634240 0.595914710 0.149349480
0.902101430 0.595912840 0.100454340
0.651151380 0.597504570 0.149293840
0.393423550 0.603501700 0.101896350
0.806106800 0.449794930 0.946560890
0.158841810 0.760144640 0.475873970
0.214610360 0.743894750 0.335948640
0.988250740 0.147729080 0.489579500
0.119529420 0.172123690 0.193788160
0.046379240 0.171022490 0.774460870
0.688720360 0.177126210 0.159262630
0.402950380 0.179453610 0.086125900
0.847877730 0.181302420 0.663968520
0.270177450 0.803887030 0.398070710
0.254355990 0.764010650 0.414126180
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
----------------------------------------------------------------------------------------
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= 184
number of dos NEDOS = 301 number of ions NIONS = 74
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 = 40 14 4 15 1
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 = 2 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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 292.0000 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 = 0.14E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.42 191.80
Fermi-wavevector in a.u.,A,eV,Ry = 0.847691 1.601904 9.776884 0.718581
Thomas-Fermi vector in A = 1.963237
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
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 38
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)
0.00448361 0.46120982 0.07782200
0.99278248 0.54227835 0.43097183
0.26115989 0.46184764 0.19405294
0.24629198 0.54154115 0.30812976
0.99287773 0.23569825 0.43175312
0.24287773 0.23569825 0.31676772
0.99287773 0.30861561 0.06237026
0.24287773 0.30861561 0.18615058
0.99287773 0.38511974 0.43598271
0.24287773 0.38511974 0.31253813
0.99642727 0.46390362 0.55451408
0.00139617 0.53861609 0.95367267
0.24477688 0.46358044 0.68730693
0.23314645 0.54095073 0.81608261
0.24287773 0.23569825 0.81676772
0.99287773 0.30861561 0.56237026
0.24287773 0.30861561 0.68615058
0.99287773 0.38511974 0.93598271
0.24287773 0.38511974 0.81253813
0.50159435 0.46474772 0.05523527
0.48888783 0.55204766 0.43527259
0.73819882 0.46307973 0.19767296
0.73709923 0.54293845 0.31119669
0.49287773 0.23569825 0.43175312
0.74287773 0.23569825 0.31676772
0.49287773 0.30861561 0.06237026
0.74287773 0.30861561 0.18615058
0.49287773 0.38511974 0.43598271
0.74287773 0.38511974 0.31253813
0.49184353 0.47034129 0.55361961
0.47783977 0.54947052 0.94528028
0.74477515 0.46300959 0.67707301
0.74184322 0.52817294 0.84093313
0.49287773 0.23569825 0.93175312
0.74287773 0.23569825 0.81676772
0.74287773 0.30861561 0.68615058
0.49287773 0.38511974 0.93598271
0.74287773 0.38511974 0.81253813
0.14739258 0.65374751 0.80925495
0.47768778 0.67717284 0.48594755
0.18831812 0.59574782 0.73360768
0.47527804 0.61197263 0.50476164
0.98576536 0.59633491 0.51775634
0.24757707 0.59287019 0.20894574
0.00499074 0.59391132 0.04148535
0.75523306 0.59053698 0.20233743
0.48822311 0.60287739 0.03695216
0.69949655 0.47152140 0.92968736
0.97753522 0.18195041 0.52911166
0.23762406 0.18168165 0.21986792
0.17266229 0.17564794 0.79089698
0.77191655 0.18101082 0.22846352
0.50331170 0.18304612 0.02893894
0.81118061 0.17932158 0.75258431
0.50742397 0.68511719 0.29818739
0.87193999 0.65671510 0.77985095
0.67824180 0.72161121 0.55277220
0.28657622 0.69627120 0.61656170
0.06264781 0.59745095 0.59047909
0.14663424 0.59591471 0.14934948
0.90210143 0.59591284 0.10045434
0.65115138 0.59750457 0.14929384
0.39342355 0.60350170 0.10189635
0.80610680 0.44979493 0.94656089
0.15884181 0.76014464 0.47587397
0.21461036 0.74389475 0.33594864
0.98825074 0.14772908 0.48957950
0.11952942 0.17212369 0.19378816
0.04637924 0.17102249 0.77446087
0.68872036 0.17712621 0.15926263
0.40295038 0.17945361 0.08612590
0.84787773 0.18130242 0.66396852
0.27017745 0.80388703 0.39807071
0.25435599 0.76401065 0.41412618
position of ions in cartesian coordinates (Angst):
0.03435835 11.68069214 0.84337725
7.60779142 13.73384995 4.67055377
2.00129435 11.69684570 2.10300216
1.88736007 13.71517947 3.33928232
7.60852133 5.96934102 4.67902082
1.86119633 5.96934102 3.43289414
7.60852133 7.81606066 0.67592272
1.86119633 7.81606066 2.01736223
7.60852133 9.75361956 4.72485798
1.86119633 9.75361956 3.38705697
7.63572181 11.74891586 6.00941326
0.01069899 13.64109882 10.33519868
1.87574971 11.74073094 7.44852390
1.78662456 13.70022638 8.84409943
1.86119633 5.96934102 8.85152414
7.60852133 7.81606066 6.09455272
1.86119633 7.81606066 7.43599223
7.60852133 9.75361956 10.14348798
1.86119633 9.75361956 8.80568697
3.84376766 11.77029371 0.59859898
3.74639633 13.98126945 4.71716223
5.65689138 11.72804986 2.14223326
5.64846511 13.75056777 3.37251944
3.77697133 5.96934102 4.67902082
5.69274633 5.96934102 3.43289414
3.77697133 7.81606066 0.67592272
5.69274633 7.81606066 2.01736223
3.77697133 9.75361956 4.72485798
5.69274633 9.75361956 3.38705697
3.76904615 11.91195758 5.99971965
3.66173394 13.91600028 10.24424817
5.70728645 11.72627348 7.33761625
5.68481878 13.37661351 9.11341097
3.77697133 5.96934102 10.09765082
5.69274633 5.96934102 8.85152414
5.69274633 7.81606066 7.43599223
3.77697133 9.75361956 10.14348798
5.69274633 9.75361956 8.80568697
1.12948408 16.55694019 8.77010630
3.66056923 17.15021478 5.26633995
1.44310059 15.08802844 7.95029717
3.64210315 15.49894122 5.47023313
7.55401853 15.10289720 5.61106007
1.89720785 15.01514901 2.26439931
0.03824454 15.04151687 0.44958752
5.78742646 14.95605766 2.19278334
3.74130251 15.26859335 0.40046017
5.36031201 11.94184528 10.07526364
7.49095014 4.60811247 5.73412063
1.82093693 4.60130580 2.38276581
1.32312839 4.44849486 8.57115621
5.91527371 4.58431623 2.47591857
3.85692789 4.63586264 0.31361882
6.21615813 4.54153420 8.15595184
3.88844062 17.35141498 3.23153427
6.68176334 16.63209797 8.45144751
5.19743474 18.27566983 5.99053605
2.19606223 17.63390367 6.68183945
0.48007643 15.13116225 6.39917542
1.12367284 15.09225513 1.61853915
6.91289347 15.09220777 1.08864980
4.98983814 15.13252024 1.61793616
3.01484401 15.28440475 1.10427724
6.17727702 11.39159636 10.25812647
1.21722067 19.25157518 5.15716994
1.64458065 18.84002722 3.64076276
7.57306425 3.74141623 5.30570033
0.91596590 4.35923900 2.10013267
0.35540875 4.33134979 8.39303381
5.27773299 4.48593382 1.72597053
3.08784906 4.54487802 0.93336877
6.49737183 4.59170135 7.19559948
2.07039682 20.35940370 4.31399578
1.94915539 19.34948652 4.48799309
--------------------------------------------------------------------------------------------------------
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 1280631. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8305. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 454. kBytes
wavefun : 914477. 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 292.0000000 magnetization 0.1460000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 4209 (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 : 3072
total energy-change (2. order) : 0.1753807E+04 (-0.9891943E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33166.88244198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.21620284
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.01064496
eigenvalues EBANDS = -379.20558206
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1753.80746403 eV
energy without entropy = 1753.81810899 energy(sigma->0) = 1753.81101235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.1868288E+04 (-0.1791415E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33166.88244198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.21620284
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.00230759
eigenvalues EBANDS = -2247.50148411
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.48010066 eV
energy without entropy = -114.47779306 energy(sigma->0) = -114.47933146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.2887575E+03 (-0.2847864E+03)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33166.88244198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.21620284
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.02942728
eigenvalues EBANDS = -2536.23185565
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23759189 eV
energy without entropy = -403.20816460 energy(sigma->0) = -403.22778279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1386353E+02 (-0.1380116E+02)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33166.88244198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.21620284
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.02941911
eigenvalues EBANDS = -2550.09539352
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10112159 eV
energy without entropy = -417.07170247 energy(sigma->0) = -417.09131522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.4337024E+00 (-0.4333993E+00)
number of electron 292.0000056 magnetization 0.1374326
augmentation part -1.4420650 magnetization 0.0820386
Broyden mixing:
rms(total) = 0.39794E+01 rms(broyden)= 0.39768E+01
rms(prec ) = 0.41331E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33166.88244198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.21620284
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.02944428
eigenvalues EBANDS = -2550.52907080
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53482403 eV
energy without entropy = -417.50537975 energy(sigma->0) = -417.52500927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) : 0.2721690E+02 (-0.1127885E+02)
number of electron 292.0000053 magnetization 0.1295788
augmentation part -3.0301780 magnetization 0.0700626
Broyden mixing:
rms(total) = 0.23846E+01 rms(broyden)= 0.23838E+01
rms(prec ) = 0.24111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
1.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33526.01451439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.56848506
PAW double counting = 16018.10118434 -15347.85197480
entropy T*S EENTRO = -0.01389218
eigenvalues EBANDS = -2180.02630264
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.31792481 eV
energy without entropy = -390.30403263 energy(sigma->0) = -390.31329409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.2008277E+00 (-0.1770609E+01)
number of electron 292.0000056 magnetization 0.1217007
augmentation part -3.6146884 magnetization 0.0581978
Broyden mixing:
rms(total) = 0.11121E+01 rms(broyden)= 0.11119E+01
rms(prec ) = 0.11363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
1.1723 1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33598.09234157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.60711863
PAW double counting = 23085.96918721 -22416.60775490
entropy T*S EENTRO = -0.02089742
eigenvalues EBANDS = -2112.29315425
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.51875252 eV
energy without entropy = -390.49785510 energy(sigma->0) = -390.51178671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) : 0.6041843E+00 (-0.2494279E+00)
number of electron 292.0000055 magnetization 0.1121537
augmentation part -3.3900111 magnetization 0.0391760
Broyden mixing:
rms(total) = 0.52063E+00 rms(broyden)= 0.52058E+00
rms(prec ) = 0.53410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
2.3251 1.0253 1.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33623.36925443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.06696289
PAW double counting = 25842.68880035 -25173.45521152
entropy T*S EENTRO = -0.02090047
eigenvalues EBANDS = -2087.74405479
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.91456819 eV
energy without entropy = -389.89366772 energy(sigma->0) = -389.90760136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.7720252E-01 (-0.1063233E+00)
number of electron 292.0000055 magnetization 0.1072866
augmentation part -3.3183629 magnetization 0.0578761
Broyden mixing:
rms(total) = 0.15857E+00 rms(broyden)= 0.15854E+00
rms(prec ) = 0.19513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
2.4897 1.0345 1.0345 0.7362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33682.43710427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.90837576
PAW double counting = 28267.63362445 -27599.02181219
entropy T*S EENTRO = -0.02557500
eigenvalues EBANDS = -2031.81396421
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.83736567 eV
energy without entropy = -389.81179066 energy(sigma->0) = -389.82884066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) : 0.3144281E-01 (-0.7546952E-01)
number of electron 292.0000055 magnetization 0.1042382
augmentation part -3.3436793 magnetization 0.0260420
Broyden mixing:
rms(total) = 0.97219E-01 rms(broyden)= 0.97199E-01
rms(prec ) = 0.12079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
2.5297 1.0519 1.0519 0.9614 0.4709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33702.72268187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.51508014
PAW double counting = 28608.26102761 -27939.69756311
entropy T*S EENTRO = -0.01696161
eigenvalues EBANDS = -2012.06391381
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.80592286 eV
energy without entropy = -389.78896125 energy(sigma->0) = -389.80026899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.2051442E-01 (-0.1314550E-01)
number of electron 292.0000055 magnetization 0.0998188
augmentation part -3.3574061 magnetization 0.0312186
Broyden mixing:
rms(total) = 0.52072E-01 rms(broyden)= 0.52058E-01
rms(prec ) = 0.58441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
2.5631 1.0020 1.0020 1.2159 1.1047 0.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33707.70497151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.70753507
PAW double counting = 28667.11019060 -27998.50823519
entropy T*S EENTRO = -0.02250985
eigenvalues EBANDS = -2007.28650735
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78540844 eV
energy without entropy = -389.76289859 energy(sigma->0) = -389.77790516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.2472571E-02 (-0.3293964E-02)
number of electron 292.0000055 magnetization 0.0956227
augmentation part -3.3575062 magnetization 0.0306018
Broyden mixing:
rms(total) = 0.31937E-01 rms(broyden)= 0.31925E-01
rms(prec ) = 0.37143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.5796 1.7486 0.9635 0.9635 0.9026 0.9026 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33714.86320756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.73188042
PAW double counting = 28632.14448067 -27963.46278175
entropy T*S EENTRO = -0.02460508
eigenvalues EBANDS = -2000.22779236
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78293587 eV
energy without entropy = -389.75833079 energy(sigma->0) = -389.77473418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) : 0.1249007E-02 (-0.8694594E-03)
number of electron 292.0000055 magnetization 0.0914272
augmentation part -3.3519699 magnetization 0.0273790
Broyden mixing:
rms(total) = 0.17531E-01 rms(broyden)= 0.17526E-01
rms(prec ) = 0.22560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
2.6010 2.1719 0.9734 0.9734 1.0056 1.0056 0.6658 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33720.67019452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.78688245
PAW double counting = 28592.22445500 -27923.50337735
entropy T*S EENTRO = -0.02258238
eigenvalues EBANDS = -1994.51595985
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78168686 eV
energy without entropy = -389.75910448 energy(sigma->0) = -389.77415940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.4984608E-03 (-0.4022395E-03)
number of electron 292.0000055 magnetization 0.0872939
augmentation part -3.3508708 magnetization 0.0278281
Broyden mixing:
rms(total) = 0.92961E-02 rms(broyden)= 0.92897E-02
rms(prec ) = 0.14246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
2.5129 2.5129 0.9479 0.9479 1.0069 1.0069 0.9098 0.4296 0.6870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33726.09023201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.84686742
PAW double counting = 28568.69220587 -27899.95199367
entropy T*S EENTRO = -0.02290083
eigenvalues EBANDS = -1989.17422497
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78118840 eV
energy without entropy = -389.75828757 energy(sigma->0) = -389.77355479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.1933655E-03 (-0.1507643E-03)
number of electron 292.0000055 magnetization 0.0818889
augmentation part -3.3506772 magnetization 0.0280069
Broyden mixing:
rms(total) = 0.70067E-02 rms(broyden)= 0.70048E-02
rms(prec ) = 0.11146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
2.5287 2.5287 0.8848 0.8848 1.0468 1.0468 1.1368 1.0379 0.4300 0.6549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33730.14411294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.87634826
PAW double counting = 28550.32434389 -27881.57412967
entropy T*S EENTRO = -0.02266538
eigenvalues EBANDS = -1985.16025572
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78138177 eV
energy without entropy = -389.75871639 energy(sigma->0) = -389.77382664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.5859714E-03 (-0.1270090E-03)
number of electron 292.0000055 magnetization 0.0736041
augmentation part -3.3501056 magnetization 0.0293351
Broyden mixing:
rms(total) = 0.52549E-02 rms(broyden)= 0.52539E-02
rms(prec ) = 0.84890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
2.6522 2.4835 1.5052 0.9203 0.9203 1.0367 1.0367 0.8576 0.8576 0.4297
0.6368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33734.20774751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.91466122
PAW double counting = 28546.14134967 -27877.39240961
entropy T*S EENTRO = -0.02219928
eigenvalues EBANDS = -1981.13471202
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78196774 eV
energy without entropy = -389.75976846 energy(sigma->0) = -389.77456798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.1116321E-02 (-0.2469999E-03)
number of electron 292.0000055 magnetization 0.0676573
augmentation part -3.3500356 magnetization 0.0413681
Broyden mixing:
rms(total) = 0.57599E-02 rms(broyden)= 0.57590E-02
rms(prec ) = 0.73246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
2.5890 2.5630 1.3235 1.1261 1.0163 1.0163 0.9126 0.9126 0.7033 0.4296
0.5824 0.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33738.96876686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.95077610
PAW double counting = 28544.07966065 -27875.32980690
entropy T*S EENTRO = -0.02183334
eigenvalues EBANDS = -1976.41220351
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78308406 eV
energy without entropy = -389.76125072 energy(sigma->0) = -389.77580628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.7716577E-03 (-0.1378997E-03)
number of electron 292.0000055 magnetization 0.0639115
augmentation part -3.3496251 magnetization 0.0519602
Broyden mixing:
rms(total) = 0.60867E-02 rms(broyden)= 0.60860E-02
rms(prec ) = 0.70441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
2.5850 2.5850 1.4827 1.3794 1.3794 0.8909 0.8909 0.9771 0.9771 0.4297
0.8378 0.7286 0.6587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33740.94165288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.95867354
PAW double counting = 28543.25388372 -27874.50343969
entropy T*S EENTRO = -0.02125853
eigenvalues EBANDS = -1974.44915166
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78385572 eV
energy without entropy = -389.76259718 energy(sigma->0) = -389.77676954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.3454032E-03 (-0.4581311E-04)
number of electron 292.0000055 magnetization 0.0626813
augmentation part -3.3496735 magnetization 0.0596663
Broyden mixing:
rms(total) = 0.60988E-02 rms(broyden)= 0.60985E-02
rms(prec ) = 0.68550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
3.4059 2.6299 2.6299 1.5092 1.5092 0.9850 0.9850 0.8427 0.8427 0.4297
0.7826 0.7429 0.7429 0.5748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33741.81211856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.96559772
PAW double counting = 28545.19446693 -27876.44469287
entropy T*S EENTRO = -0.02089567
eigenvalues EBANDS = -1973.58564846
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78420112 eV
energy without entropy = -389.76330546 energy(sigma->0) = -389.77723590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) :-0.8232976E-04 (-0.5119715E-05)
number of electron 292.0000055 magnetization 0.0636431
augmentation part -3.3497139 magnetization 0.0637070
Broyden mixing:
rms(total) = 0.60940E-02 rms(broyden)= 0.60939E-02
rms(prec ) = 0.68220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
4.1261 2.6468 2.6468 1.7369 1.3420 0.9899 0.9899 0.8384 0.8384 0.8033
0.8033 0.7136 0.4297 0.5393 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33741.92469776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.96632018
PAW double counting = 28546.03669707 -27877.28693215
entropy T*S EENTRO = -0.02079483
eigenvalues EBANDS = -1973.47396575
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78428345 eV
energy without entropy = -389.76348862 energy(sigma->0) = -389.77735184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5128690E-04 (-0.2051832E-05)
number of electron 292.0000055 magnetization 0.0656488
augmentation part -3.3497297 magnetization 0.0633403
Broyden mixing:
rms(total) = 0.60955E-02 rms(broyden)= 0.60955E-02
rms(prec ) = 0.68362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
6.4296 2.7255 2.7255 1.9683 1.2112 0.9965 0.9965 0.8553 0.8553 0.8059
0.8059 0.6368 0.6165 0.6165 0.4296 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33741.88059586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.96642987
PAW double counting = 28545.97434181 -27877.22460967
entropy T*S EENTRO = -0.02086157
eigenvalues EBANDS = -1973.51802654
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78423216 eV
energy without entropy = -389.76337060 energy(sigma->0) = -389.77727831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) : 0.1027753E-03 (-0.7352229E-05)
number of electron 292.0000055 magnetization 0.0769711
augmentation part -3.3498107 magnetization 0.0696953
Broyden mixing:
rms(total) = 0.60463E-02 rms(broyden)= 0.60463E-02
rms(prec ) = 0.68181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
8.6998 3.2046 2.6335 2.0478 0.9112 0.9112 1.0813 0.9461 0.9461 0.9992
0.9992 0.7796 0.7796 0.4297 0.6539 0.5533 0.5533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33741.80873180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.96657089
PAW double counting = 28545.77774101 -27877.02796929
entropy T*S EENTRO = -0.02099643
eigenvalues EBANDS = -1973.58983357
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78412939 eV
energy without entropy = -389.76313296 energy(sigma->0) = -389.77713058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) : 0.4287499E-03 (-0.1707554E-03)
number of electron 292.0000055 magnetization 0.0960625
augmentation part -3.3499343 magnetization 0.0596044
Broyden mixing:
rms(total) = 0.54368E-02 rms(broyden)= 0.54363E-02
rms(prec ) = 0.63008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6321
9.1888 3.4640 2.4829 1.9494 1.2958 1.2958 1.2207 0.9561 0.9561 1.0435
1.0435 0.8317 0.8317 0.6932 0.4297 0.5928 0.5928 0.5103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33741.89864688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.96789981
PAW double counting = 28544.14909037 -27875.39880149
entropy T*S EENTRO = -0.02161156
eigenvalues EBANDS = -1973.50072067
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78370064 eV
energy without entropy = -389.76208908 energy(sigma->0) = -389.77649678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.1297208E-03 (-0.2834046E-03)
number of electron 292.0000055 magnetization 0.1076742
augmentation part -3.3493856 magnetization 0.0188564
Broyden mixing:
rms(total) = 0.49012E-02 rms(broyden)= 0.48989E-02
rms(prec ) = 0.56136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
9.1888 3.5560 2.3989 1.8376 1.8376 1.3626 1.3626 1.0381 1.0381 0.8694
0.8694 0.8335 0.8335 0.6994 0.6994 0.6758 0.4297 0.5764 0.5007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33743.20074597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97165484
PAW double counting = 28545.91475354 -27877.16346121
entropy T*S EENTRO = -0.02202455
eigenvalues EBANDS = -1972.20309679
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78383036 eV
energy without entropy = -389.76180581 energy(sigma->0) = -389.77648884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.5353891E-03 (-0.5337080E-04)
number of electron 292.0000055 magnetization 0.1168117
augmentation part -3.3489466 magnetization -0.0052404
Broyden mixing:
rms(total) = 0.50731E-02 rms(broyden)= 0.50716E-02
rms(prec ) = 0.55377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
9.1383 3.5990 2.4197 2.4197 2.3881 1.2871 1.2871 0.9017 0.9017 1.0342
1.0342 0.9497 0.9497 0.7619 0.7619 0.6681 0.4297 0.5684 0.5684 0.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33744.44841840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97407558
PAW double counting = 28549.81057480 -27881.05939828
entropy T*S EENTRO = -0.02188237
eigenvalues EBANDS = -1970.95840688
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78436575 eV
energy without entropy = -389.76248338 energy(sigma->0) = -389.77707163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.5053578E-03 (-0.4357686E-04)
number of electron 292.0000055 magnetization 0.1231855
augmentation part -3.3493014 magnetization -0.0232158
Broyden mixing:
rms(total) = 0.42953E-02 rms(broyden)= 0.42936E-02
rms(prec ) = 0.45943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6082
9.1752 3.5934 2.6256 2.6256 2.4394 1.2234 1.2234 0.9701 0.9701 1.0380
1.0380 0.9371 0.9371 0.7964 0.7964 0.6861 0.6132 0.6132 0.4297 0.5321
0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33745.45749942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97592594
PAW double counting = 28554.08139002 -27885.33094538
entropy T*S EENTRO = -0.02153720
eigenvalues EBANDS = -1969.95129486
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78487111 eV
energy without entropy = -389.76333391 energy(sigma->0) = -389.77769204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.1916906E-03 (-0.1940999E-04)
number of electron 292.0000055 magnetization 0.1265562
augmentation part -3.3497928 magnetization -0.0350516
Broyden mixing:
rms(total) = 0.31372E-02 rms(broyden)= 0.31359E-02
rms(prec ) = 0.33428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
9.1931 3.5066 2.6610 2.6610 2.4695 1.0063 1.0063 1.2295 1.2295 1.0160
1.0160 0.9020 0.9020 0.7729 0.7729 0.7596 0.7596 0.6946 0.4297 0.5622
0.5622 0.5126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33745.87305616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97509202
PAW double counting = 28554.23470975 -27885.48486075
entropy T*S EENTRO = -0.02131961
eigenvalues EBANDS = -1969.53471784
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78506280 eV
energy without entropy = -389.76374319 energy(sigma->0) = -389.77795626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.1709840E-03 (-0.9700836E-05)
number of electron 292.0000055 magnetization 0.1305113
augmentation part -3.3497477 magnetization -0.0376709
Broyden mixing:
rms(total) = 0.28957E-02 rms(broyden)= 0.28953E-02
rms(prec ) = 0.30652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
9.1921 3.5656 2.6498 2.6498 2.4595 1.2165 1.2165 1.0015 1.0015 1.0205
1.0205 0.8978 0.8978 0.7754 0.7754 0.7568 0.7568 0.6917 0.4297 0.5668
0.5668 0.5128 0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33745.98612929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97386216
PAW double counting = 28552.97458574 -27884.22470575
entropy T*S EENTRO = -0.02115499
eigenvalues EBANDS = -1969.42078144
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78523378 eV
energy without entropy = -389.76407880 energy(sigma->0) = -389.77818212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.2150237E-03 (-0.1315692E-04)
number of electron 292.0000055 magnetization 0.1302083
augmentation part -3.3496707 magnetization -0.0446960
Broyden mixing:
rms(total) = 0.29313E-02 rms(broyden)= 0.29311E-02
rms(prec ) = 0.30715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
9.1442 3.4363 4.0624 2.5115 2.4788 2.4788 1.0574 1.0574 1.1473 1.1473
0.8909 0.8909 1.0277 1.0277 0.9566 0.9566 0.8879 0.4297 0.6865 0.6865
0.6032 0.6032 0.5790 0.5103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33746.05152793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97329793
PAW double counting = 28552.15521181 -27883.40523467
entropy T*S EENTRO = -0.02094605
eigenvalues EBANDS = -1969.35533967
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78544881 eV
energy without entropy = -389.76450275 energy(sigma->0) = -389.77846679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1256296E-04 (-0.4202112E-06)
number of electron 292.0000055 magnetization 0.1298794
augmentation part -3.3496664 magnetization -0.0445553
Broyden mixing:
rms(total) = 0.29285E-02 rms(broyden)= 0.29285E-02
rms(prec ) = 0.30718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5651
9.1395 3.2190 3.9754 2.5073 2.5073 2.4988 1.0695 1.0695 1.1522 1.1522
0.8781 0.8781 0.9619 0.9619 1.0253 1.0253 0.8931 0.4297 0.6948 0.6948
0.6093 0.6093 0.5816 0.5111 0.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33746.04885553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97329105
PAW double counting = 28552.14433902 -27883.39436684
entropy T*S EENTRO = -0.02096075
eigenvalues EBANDS = -1969.35797299
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78543624 eV
energy without entropy = -389.76447549 energy(sigma->0) = -389.77844932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1803764E-05 (-0.9086184E-07)
number of electron 292.0000055 magnetization 0.1298794
augmentation part -3.3496664 magnetization -0.0445553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22089.51403714
-Hartree energ DENC = -33746.04308703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97290707
PAW double counting = 28551.94252578 -27883.19249737
entropy T*S EENTRO = -0.02097478
eigenvalues EBANDS = -1969.36339789
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78543444 eV
energy without entropy = -389.76445966 energy(sigma->0) = -389.77844284
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -88.7087 2 -88.9033 3 -88.4323 4 -88.9674 5 -89.1530
6 -89.1308 7 -88.8316 8 -88.7055 9 -88.7924 10 -88.6770
11 -88.7247 12 -89.0107 13 -88.9466 14 -89.1570 15 -89.6331
16 -88.8429 17 -89.0802 18 -88.9510 19 -88.9435 20 -88.8301
21 -89.4456 22 -88.6098 23 -89.1266 24 -88.7711 25 -88.9367
26 -88.6923 27 -88.6689 28 -88.9232 29 -88.6965 30 -88.9567
31 -89.2096 32 -88.8392 33 -89.1090 34 -89.2211 35 -89.6187
36 -88.9963 37 -88.7026 38 -88.9237 39 -89.7987 40 -91.4386
41 -76.1627 42 -76.3408 43 -75.5263 44 -75.9432 45 -76.1316
46 -76.2103 47 -76.0680 48 -76.7944 49 -76.5637 50 -76.1934
51 -76.2747 52 -75.7062 53 -75.8396 54 -76.4779 55 -96.1716
56 -95.5867 57 -96.1743 58 -96.6685 59 -39.3561 60 -39.2105
61 -39.2566 62 -39.6046 63 -39.2854 64 -40.5723 65 -39.1221
66 -38.7618 67 -40.7626 68 -40.2038 69 -39.8615 70 -39.3825
71 -39.4713 72 -39.8597 73 -38.8364 74 -68.5904
E-fermi : 0.3059 XC(G=0): -5.5609 alpha+bet : -5.6561
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3322 1.00000
2 -20.9761 1.00000
3 -20.9147 1.00000
4 -20.6508 1.00000
5 -20.4345 1.00000
6 -20.3665 1.00000
7 -20.3473 1.00000
8 -20.3024 1.00000
9 -20.2902 1.00000
10 -20.2258 1.00000
11 -20.0497 1.00000
12 -19.8219 1.00000
13 -19.7847 1.00000
14 -19.7223 1.00000
15 -17.1024 1.00000
16 -16.6359 1.00000
17 -16.2287 1.00000
18 -15.7583 1.00000
19 -15.3799 1.00000
20 -11.1720 1.00000
21 -10.7383 1.00000
22 -10.5616 1.00000
23 -10.3268 1.00000
24 -10.1654 1.00000
25 -10.1198 1.00000
26 -9.8675 1.00000
27 -9.7988 1.00000
28 -9.7409 1.00000
29 -9.4962 1.00000
30 -9.3422 1.00000
31 -9.2700 1.00000
32 -9.2387 1.00000
33 -9.1658 1.00000
34 -8.9742 1.00000
35 -8.8871 1.00000
36 -8.8102 1.00000
37 -8.7619 1.00000
38 -8.6596 1.00000
39 -8.5977 1.00000
40 -8.5324 1.00000
41 -8.4631 1.00000
42 -8.2260 1.00000
43 -8.1076 1.00000
44 -8.0571 1.00000
45 -7.8792 1.00000
46 -7.7243 1.00000
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48 -7.4820 1.00000
49 -7.3466 1.00000
50 -7.2478 1.00000
51 -7.1673 1.00000
52 -7.1074 1.00000
53 -7.0669 1.00000
54 -6.8731 1.00000
55 -6.8420 1.00000
56 -6.6982 1.00000
57 -6.6029 1.00000
58 -6.5457 1.00000
59 -6.4845 1.00000
60 -6.4077 1.00000
61 -6.1667 1.00000
62 -6.1360 1.00000
63 -6.0271 1.00000
64 -5.9565 1.00000
65 -5.9154 1.00000
66 -5.8657 1.00000
67 -5.8151 1.00000
68 -5.6637 1.00000
69 -5.4417 1.00000
70 -5.3951 1.00000
71 -5.3532 1.00000
72 -5.3015 1.00000
73 -5.1696 1.00000
74 -5.0544 1.00000
75 -4.9491 1.00000
76 -4.8038 1.00000
77 -4.7945 1.00000
78 -4.6918 1.00000
79 -4.6374 1.00000
80 -4.5923 1.00000
81 -4.5704 1.00000
82 -4.5113 1.00000
83 -4.4097 1.00000
84 -4.2516 1.00000
85 -4.1551 1.00000
86 -4.1255 1.00000
87 -4.0804 1.00000
88 -4.0474 1.00000
89 -3.9845 1.00000
90 -3.9604 1.00000
91 -3.9574 1.00000
92 -3.9116 1.00000
93 -3.7975 1.00000
94 -3.7505 1.00000
95 -3.7200 1.00000
96 -3.6623 1.00000
97 -3.6375 1.00000
98 -3.5425 1.00000
99 -3.4871 1.00000
100 -3.4557 1.00000
101 -3.4506 1.00000
102 -3.3766 1.00000
103 -3.2125 1.00000
104 -3.1835 1.00000
105 -3.1687 1.00000
106 -3.0160 1.00000
107 -2.9798 1.00000
108 -2.9167 1.00000
109 -2.8876 1.00000
110 -2.8318 1.00000
111 -2.8099 1.00000
112 -2.7077 1.00000
113 -2.6743 1.00000
114 -2.5895 1.00000
115 -2.5240 1.00000
116 -2.4796 1.00000
117 -2.4355 1.00000
118 -2.3572 1.00000
119 -2.2831 1.00000
120 -2.0053 1.00000
121 -1.9334 1.00000
122 -1.9129 1.00000
123 -1.8427 1.00000
124 -1.7044 1.00000
125 -1.6663 1.00000
126 -1.5951 1.00000
127 -1.5599 1.00000
128 -1.4816 1.00000
129 -1.3658 1.00000
130 -1.3063 1.00000
131 -1.2713 1.00000
132 -1.2363 1.00000
133 -1.1485 1.00000
134 -1.1058 1.00000
135 -1.0775 1.00000
136 -1.0584 1.00000
137 -0.8916 1.00000
138 -0.8032 1.00000
139 -0.7417 1.00000
140 -0.5951 1.00000
141 -0.4799 1.00000
142 -0.4682 1.00000
143 -0.1814 1.00153
144 0.1018 1.02712
145 0.1947 0.89935
146 0.2994 0.52749
147 0.6150 -0.02558
148 0.8194 -0.00085
149 1.1035 -0.00000
150 1.4811 -0.00000
151 1.5916 -0.00000
152 1.7250 -0.00000
153 1.7604 -0.00000
154 1.7911 -0.00000
155 1.8572 -0.00000
156 1.8942 -0.00000
157 1.9835 -0.00000
158 2.0898 -0.00000
159 2.1399 -0.00000
160 2.2353 -0.00000
161 2.3577 -0.00000
162 2.3791 -0.00000
163 2.5103 -0.00000
164 2.5877 -0.00000
165 2.6231 -0.00000
166 2.6868 -0.00000
167 2.8466 -0.00000
168 2.9797 -0.00000
169 3.0627 -0.00000
170 3.1555 -0.00000
171 3.3223 -0.00000
172 3.3693 -0.00000
173 3.4082 -0.00000
174 3.4448 -0.00000
175 3.4992 -0.00000
176 3.5589 -0.00000
177 3.6726 -0.00000
178 3.6785 -0.00000
179 3.7239 -0.00000
180 3.8045 -0.00000
181 3.8364 -0.00000
182 3.8786 -0.00000
183 3.9490 -0.00000
184 3.9918 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3316 1.00000
2 -20.9750 1.00000
3 -20.8049 1.00000
4 -20.6638 1.00000
5 -20.6493 1.00000
6 -20.4306 1.00000
7 -20.3678 1.00000
8 -20.2888 1.00000
9 -20.2309 1.00000
10 -20.0632 1.00000
11 -20.0098 1.00000
12 -19.8295 1.00000
13 -19.8125 1.00000
14 -19.7575 1.00000
15 -17.0986 1.00000
16 -16.6349 1.00000
17 -16.2351 1.00000
18 -15.7675 1.00000
19 -15.3692 1.00000
20 -10.9531 1.00000
21 -10.6195 1.00000
22 -10.5431 1.00000
23 -10.3003 1.00000
24 -10.1853 1.00000
25 -9.9787 1.00000
26 -9.8980 1.00000
27 -9.8341 1.00000
28 -9.6791 1.00000
29 -9.6426 1.00000
30 -9.5403 1.00000
31 -9.4950 1.00000
32 -9.3838 1.00000
33 -9.2881 1.00000
34 -9.2313 1.00000
35 -9.0844 1.00000
36 -8.9213 1.00000
37 -8.8273 1.00000
38 -8.6794 1.00000
39 -8.5614 1.00000
40 -8.4664 1.00000
41 -8.4397 1.00000
42 -8.3640 1.00000
43 -8.2016 1.00000
44 -7.9867 1.00000
45 -7.8785 1.00000
46 -7.6378 1.00000
47 -7.5967 1.00000
48 -7.5529 1.00000
49 -7.3974 1.00000
50 -7.2929 1.00000
51 -7.2063 1.00000
52 -7.1245 1.00000
53 -7.0996 1.00000
54 -6.8885 1.00000
55 -6.8396 1.00000
56 -6.6321 1.00000
57 -6.4932 1.00000
58 -6.4150 1.00000
59 -6.3498 1.00000
60 -6.1034 1.00000
61 -6.0285 1.00000
62 -5.8994 1.00000
63 -5.8170 1.00000
64 -5.7158 1.00000
65 -5.6434 1.00000
66 -5.5732 1.00000
67 -5.4544 1.00000
68 -5.4068 1.00000
69 -5.2740 1.00000
70 -5.2366 1.00000
71 -5.1337 1.00000
72 -5.0448 1.00000
73 -4.9725 1.00000
74 -4.8976 1.00000
75 -4.8292 1.00000
76 -4.7762 1.00000
77 -4.6485 1.00000
78 -4.6126 1.00000
79 -4.5566 1.00000
80 -4.5017 1.00000
81 -4.4408 1.00000
82 -4.3853 1.00000
83 -4.3416 1.00000
84 -4.2952 1.00000
85 -4.2355 1.00000
86 -4.1828 1.00000
87 -4.1197 1.00000
88 -4.1041 1.00000
89 -4.0890 1.00000
90 -4.0233 1.00000
91 -3.9896 1.00000
92 -3.9425 1.00000
93 -3.8467 1.00000
94 -3.8296 1.00000
95 -3.7779 1.00000
96 -3.7604 1.00000
97 -3.6537 1.00000
98 -3.5703 1.00000
99 -3.5223 1.00000
100 -3.4226 1.00000
101 -3.3878 1.00000
102 -3.3577 1.00000
103 -3.3316 1.00000
104 -3.2571 1.00000
105 -3.2252 1.00000
106 -3.1137 1.00000
107 -3.0647 1.00000
108 -2.9859 1.00000
109 -2.9371 1.00000
110 -2.8867 1.00000
111 -2.8429 1.00000
112 -2.7673 1.00000
113 -2.7306 1.00000
114 -2.7167 1.00000
115 -2.6673 1.00000
116 -2.6382 1.00000
117 -2.5529 1.00000
118 -2.4250 1.00000
119 -2.4162 1.00000
120 -2.3596 1.00000
121 -2.2791 1.00000
122 -2.1773 1.00000
123 -2.0947 1.00000
124 -2.0365 1.00000
125 -1.9748 1.00000
126 -1.9258 1.00000
127 -1.8168 1.00000
128 -1.7926 1.00000
129 -1.7587 1.00000
130 -1.6288 1.00000
131 -1.4857 1.00000
132 -1.3806 1.00000
133 -1.2954 1.00000
134 -1.2287 1.00000
135 -1.1890 1.00000
136 -1.1376 1.00000
137 -1.0773 1.00000
138 -1.0294 1.00000
139 -0.9301 1.00000
140 -0.8805 1.00000
141 -0.8383 1.00000
142 -0.6515 1.00000
143 -0.5347 1.00000
144 -0.4263 1.00000
145 -0.0777 1.01032
146 0.2221 0.82243
147 0.2755 0.62722
148 0.7334 -0.00500
149 1.1721 -0.00000
150 1.4555 -0.00000
151 1.7132 -0.00000
152 1.7415 -0.00000
153 1.8567 -0.00000
154 2.0727 -0.00000
155 2.1117 -0.00000
156 2.2010 -0.00000
157 2.3570 -0.00000
158 2.4905 -0.00000
159 2.5973 -0.00000
160 2.8593 -0.00000
161 2.9057 -0.00000
162 2.9502 -0.00000
163 2.9899 -0.00000
164 3.0987 -0.00000
165 3.1502 -0.00000
166 3.1619 -0.00000
167 3.2436 -0.00000
168 3.3738 -0.00000
169 3.4505 -0.00000
170 3.5048 -0.00000
171 3.5187 -0.00000
172 3.5446 -0.00000
173 3.6199 -0.00000
174 3.7068 -0.00000
175 3.7677 -0.00000
176 3.8240 -0.00000
177 3.9938 -0.00000
178 4.0221 -0.00000
179 4.0439 -0.00000
180 4.0869 -0.00000
181 4.1680 -0.00000
182 4.2494 -0.00000
183 4.3003 -0.00000
184 4.3555 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.3320 1.00000
2 -20.9757 1.00000
3 -20.9142 1.00000
4 -20.6520 1.00000
5 -20.4319 1.00000
6 -20.3674 1.00000
7 -20.3470 1.00000
8 -20.3077 1.00000
9 -20.2879 1.00000
10 -20.2241 1.00000
11 -20.0494 1.00000
12 -19.8220 1.00000
13 -19.7679 1.00000
14 -19.7374 1.00000
15 -17.1023 1.00000
16 -16.6358 1.00000
17 -16.2287 1.00000
18 -15.7583 1.00000
19 -15.3798 1.00000
20 -11.0249 1.00000
21 -10.8891 1.00000
22 -10.6077 1.00000
23 -10.5239 1.00000
24 -10.2462 1.00000
25 -10.0289 1.00000
26 -9.8067 1.00000
27 -9.6438 1.00000
28 -9.5305 1.00000
29 -9.3638 1.00000
30 -9.3540 1.00000
31 -9.2614 1.00000
32 -9.1803 1.00000
33 -9.1117 1.00000
34 -9.0840 1.00000
35 -8.9749 1.00000
36 -8.8161 1.00000
37 -8.7716 1.00000
38 -8.6741 1.00000
39 -8.6357 1.00000
40 -8.5781 1.00000
41 -8.5085 1.00000
42 -8.3213 1.00000
43 -8.2422 1.00000
44 -8.1098 1.00000
45 -7.7880 1.00000
46 -7.7390 1.00000
47 -7.6498 1.00000
48 -7.4228 1.00000
49 -7.3693 1.00000
50 -7.3100 1.00000
51 -7.2210 1.00000
52 -7.1316 1.00000
53 -7.1008 1.00000
54 -7.0752 1.00000
55 -6.7441 1.00000
56 -6.5965 1.00000
57 -6.5180 1.00000
58 -6.4129 1.00000
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60 -6.3675 1.00000
61 -6.1707 1.00000
62 -6.0711 1.00000
63 -6.0307 1.00000
64 -5.8978 1.00000
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80 -4.6335 1.00000
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86 -4.2228 1.00000
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96 -3.6956 1.00000
97 -3.6714 1.00000
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99 -3.5549 1.00000
100 -3.5004 1.00000
101 -3.4545 1.00000
102 -3.3226 1.00000
103 -3.2364 1.00000
104 -3.2115 1.00000
105 -3.0731 1.00000
106 -3.0459 1.00000
107 -2.9335 1.00000
108 -2.8707 1.00000
109 -2.7666 1.00000
110 -2.6999 1.00000
111 -2.6232 1.00000
112 -2.5719 1.00000
113 -2.5473 1.00000
114 -2.4910 1.00000
115 -2.4396 1.00000
116 -2.3886 1.00000
117 -2.2844 1.00000
118 -2.1953 1.00000
119 -2.1515 1.00000
120 -2.0867 1.00000
121 -1.9533 1.00000
122 -1.9420 1.00000
123 -1.8647 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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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 116.56810 116.56810 116.56810
Ewald 27031.31387-31945.42937 27003.57692 -66.66602 196.28522 -149.20916
Hartree 30592.23151-27161.68823 30316.59686 -54.94583 86.78065 -78.23464
E(xc) -1102.62325 -1102.44410 -1101.35120 -0.15655 0.19275 -0.33037
Local -61599.73229 55152.25108-61262.75950 124.83927 -265.88312 224.45029
n-local 1469.90664 1462.01244 1457.37848 2.30080 6.22788 1.76652
augment -216.72823 -216.05147 -215.44481 0.42155 -1.56419 -1.21514
Kinetic 3721.66514 3683.03853 3686.19234 -5.97746 -27.39156 3.07877
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.6014908 -11.7430096 0.7571926 -0.1842389 -5.3523869 0.3062749
in kB 9.5992763 -8.9453220 0.5767969 -0.1403453 -4.0772192 0.2333071
external PRESSURE = 0.4102504 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.685E+02 0.615E+03 -.345E+02 -.720E+02 -.643E+03 0.543E+02 0.354E+01 0.279E+02 -.198E+02 -.132E-02 0.195E-03 -.277E-02
-.470E+02 -.737E+03 0.183E+03 0.476E+02 0.738E+03 -.186E+03 -.947E+00 -.146E+00 0.297E+01 -.920E-04 -.465E-02 -.728E-04
0.119E+03 -.682E+03 -.611E+02 -.120E+03 0.682E+03 0.609E+02 0.142E+01 -.263E+00 0.208E+00 -.141E-03 -.819E-02 0.172E-03
-.126E+03 -.772E+03 -.649E+02 0.128E+03 0.774E+03 0.661E+02 -.211E+01 -.179E+01 -.123E+01 -.773E-03 0.416E-02 0.520E-03
0.534E+02 -.740E+03 -.127E+03 -.549E+02 0.742E+03 0.129E+03 0.119E+01 -.193E+01 -.161E+01 0.351E-03 -.283E-02 0.283E-03
-.298E+02 -.613E+02 -.445E+02 0.344E+02 0.617E+02 0.509E+02 -.458E+01 -.425E+00 -.632E+01 0.176E-04 -.129E-02 0.128E-03
0.412E+02 -.838E+02 0.277E+02 -.463E+02 0.844E+02 -.320E+02 0.510E+01 -.735E+00 0.436E+01 0.527E-03 -.160E-02 0.239E-03
0.388E+02 -.870E+02 -.266E+02 -.439E+02 0.876E+02 0.308E+02 0.506E+01 -.535E+00 -.420E+01 0.440E-03 -.150E-02 -.354E-03
0.419E+02 -.877E+02 0.342E+02 -.478E+02 0.892E+02 -.385E+02 0.575E+01 -.148E+01 0.430E+01 0.241E-03 -.148E-02 0.220E-03
0.363E+02 -.866E+02 -.267E+02 -.412E+02 0.870E+02 0.316E+02 0.481E+01 -.330E+00 -.481E+01 -.185E-04 -.156E-02 0.624E-04
-.588E+02 0.499E+02 -.101E+02 0.644E+02 -.536E+02 0.114E+02 -.551E+01 0.376E+01 -.129E+01 0.282E-02 -.142E-02 0.675E-03
0.602E+02 -.983E+02 -.386E+02 -.667E+02 0.975E+02 0.447E+02 0.563E+01 0.875E+00 -.536E+01 0.225E-03 0.233E-02 0.194E-05
0.311E+02 -.713E+02 0.679E+02 -.328E+02 0.684E+02 -.733E+02 0.189E+01 0.358E+01 0.562E+01 0.316E-03 0.170E-02 -.461E-04
-.883E+01 0.177E+03 0.341E+02 0.955E+01 -.185E+03 -.377E+02 -.706E+00 0.753E+01 0.350E+01 -.320E-06 -.192E-02 0.250E-03
0.716E+02 0.121E+03 0.297E+02 -.790E+02 -.123E+03 -.321E+02 0.743E+01 0.217E+01 0.244E+01 -.620E-03 -.917E-03 -.297E-03
0.529E+02 0.111E+03 0.423E+01 -.603E+02 -.112E+03 -.555E+01 0.741E+01 0.115E+01 0.133E+01 0.571E-04 -.465E-03 -.324E-03
0.350E+02 0.109E+03 0.517E+02 -.399E+02 -.110E+03 -.577E+02 0.490E+01 0.955E+00 0.595E+01 -.923E-03 -.667E-03 -.799E-03
0.526E+02 0.107E+03 -.361E+02 -.585E+02 -.108E+03 0.409E+02 0.585E+01 0.910E+00 -.488E+01 0.208E-03 -.553E-03 -.125E-03
0.103E+01 0.923E+02 0.596E+02 0.101E+01 -.921E+02 -.666E+02 -.204E+01 -.151E+00 0.701E+01 -.194E-03 -.219E-03 -.627E-03
-.564E+01 -.151E+03 0.174E+02 0.661E+01 0.158E+03 -.187E+02 -.986E+00 -.678E+01 0.104E+01 0.497E-03 0.466E-02 -.357E-03
0.145E+02 -.513E+03 0.465E+02 0.786E+01 0.503E+03 -.390E+02 -.217E+02 0.100E+02 -.856E+01 0.298E-02 0.119E-01 -.391E-03
-----------------------------------------------------------------------------------------------
0.132E+03 -.886E+01 0.439E+02 0.453E-13 0.853E-12 -.426E-13 -.132E+03 0.891E+01 -.439E+02 0.672E-02 -.404E-01 -.514E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.03436 11.68069 0.84338 -0.051999 -0.043219 0.117940
7.60779 13.73385 4.67055 0.063448 -0.037121 0.010455
2.00129 11.69685 2.10300 -0.044048 -0.023345 -0.015884
1.88736 13.71518 3.33928 -0.347093 -0.159626 -0.069061
7.60852 5.96934 4.67902 -0.247884 -0.174250 1.025291
1.86120 5.96934 3.43289 0.288604 -0.606503 -1.134908
7.60852 7.81606 0.67592 -0.024495 -0.192466 -0.704256
1.86120 7.81606 2.01736 -0.187466 0.560912 0.026077
7.60852 9.75362 4.72486 0.062982 -0.029289 0.186789
1.86120 9.75362 3.38706 0.152736 -0.184444 -0.070335
7.63572 11.74892 6.00941 0.005849 0.014295 -0.032313
0.01070 13.64110 10.33520 0.031581 -0.087841 0.059811
1.87575 11.74073 7.44852 0.026245 0.100600 -0.045013
1.78662 13.70023 8.84410 0.083457 -0.269293 0.154316
1.86120 5.96934 8.85152 -0.470198 0.453406 0.118872
7.60852 7.81606 6.09455 0.015090 0.368983 -0.336598
1.86120 7.81606 7.43599 0.126215 -0.028964 -0.214995
7.60852 9.75362 10.14349 0.375167 -0.084105 0.800212
1.86120 9.75362 8.80569 0.129201 0.148849 -0.412111
3.84377 11.77029 0.59860 -0.011419 0.098186 0.071659
3.74640 13.98127 4.71716 0.000330 0.044227 -0.042147
5.65689 11.72805 2.14223 0.082000 -0.085374 -0.037424
5.64847 13.75057 3.37252 0.368593 -0.262130 -0.051581
3.77697 5.96934 4.67902 -0.026889 0.567162 1.641042
5.69275 5.96934 3.43289 -0.094317 -0.527614 -1.261843
3.77697 7.81606 0.67592 -0.033233 0.558285 -0.313841
5.69275 7.81606 2.01736 0.156106 0.533149 -0.026061
3.77697 9.75362 4.72486 -0.051974 0.144750 0.559581
5.69275 9.75362 3.38706 -0.174379 -0.063518 -0.013035
3.76905 11.91196 5.99972 -0.006778 -0.549164 0.070248
3.66173 13.91600 10.24425 -0.071139 -0.060987 -0.093489
5.70729 11.72627 7.33762 -0.010264 0.078249 -0.026070
5.68482 13.37661 9.11341 -0.036298 -0.070355 0.061044
3.77697 5.96934 10.09765 0.000729 -0.934272 1.389707
5.69275 5.96934 8.85152 0.743706 0.509574 -0.503075
5.69275 7.81606 7.43599 -0.160381 -0.003310 0.075089
3.77697 9.75362 10.14349 -0.446848 -0.142680 0.618451
5.69275 9.75362 8.80569 -0.303070 -0.184394 -1.283680
1.12948 16.55694 8.77011 -0.026549 -0.201809 0.196825
3.66057 17.15021 5.26634 0.384317 -0.840432 -0.172907
1.44310 15.08803 7.95030 0.005149 0.208764 -0.043386
3.64210 15.49894 5.47023 0.331188 0.421618 0.121333
7.55402 15.10290 5.61106 -0.087600 0.027621 0.014062
1.89721 15.01515 2.26440 0.067880 0.145763 -0.045862
0.03824 15.04152 0.44959 0.120947 0.019475 -0.059619
5.78743 14.95606 2.19278 -0.010823 0.193613 -0.033119
3.74130 15.26859 0.40046 0.036904 -0.030908 -0.029071
5.36031 11.94185 10.07526 0.004621 -0.010549 0.000904
7.49095 4.60811 5.73412 -0.016866 0.159678 0.057222
1.82094 4.60131 2.38277 0.014314 0.011975 0.013872
1.32313 4.44849 8.57116 -0.028730 -0.004050 -0.004107
5.91527 4.58432 2.47592 -0.015136 0.001788 -0.011872
3.85693 4.63586 0.31362 -0.016110 -0.005190 0.010504
6.21616 4.54153 8.15595 0.001208 -0.001471 -0.010394
3.88844 17.35141 3.23153 -0.266025 0.105146 0.014077
6.68176 16.63210 8.45145 -0.010421 0.121914 0.034436
5.19743 18.27567 5.99054 0.088718 -0.138279 -0.015623
2.19606 17.63390 6.68184 -0.268654 0.231032 0.090682
0.48008 15.13116 6.39918 0.026752 -0.036620 0.083770
1.12367 15.09226 1.61854 -0.000745 -0.078734 -0.004090
6.91289 15.09221 1.08865 -0.017232 0.024943 0.020216
4.98984 15.13252 1.61794 -0.071830 0.024232 -0.067525
3.01484 15.28440 1.10428 -0.032580 0.005904 0.042085
6.17728 11.39160 10.25813 0.020568 0.008591 0.025824
1.21722 19.25158 5.15717 -0.884258 0.007821 0.732721
1.64458 18.84003 3.64076 0.132572 0.649149 0.175126
7.57306 3.74142 5.30570 0.013329 -0.152074 -0.065584
0.91597 4.35924 2.10013 -0.023546 -0.015906 -0.015384
0.35541 4.33135 8.39303 0.012285 -0.009711 0.003593
5.27773 4.48593 1.72597 0.007917 -0.006893 0.004228
3.08785 4.54488 0.93337 0.008299 -0.005554 -0.001377
6.49737 4.59170 7.19560 -0.000865 -0.007140 0.005022
2.07040 20.35940 4.31400 -0.014287 -0.458003 -0.296752
1.94916 19.34949 4.48799 0.603416 0.257934 -1.068693
-----------------------------------------------------------------------------------
total drift: -0.054396 0.008908 -0.026783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -389.7854344384 eV
energy without entropy= -389.7644596574 energy(sigma->0) = -389.77844284
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.9 %
volume of typ 2: 1.1 %
volume of typ 3: 0.8 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.734 0.913 0.058 1.706
2 0.707 0.927 0.162 1.796
3 0.734 0.939 0.060 1.733
4 0.710 0.929 0.151 1.791
5 0.716 0.948 0.141 1.805
6 0.714 0.932 0.148 1.795
7 0.753 0.848 0.046 1.647
8 0.729 0.935 0.064 1.728
9 0.723 0.928 0.062 1.713
10 0.727 0.928 0.066 1.721
11 0.724 0.926 0.056 1.707
12 0.718 0.929 0.151 1.798
13 0.723 0.901 0.054 1.679
14 0.710 0.925 0.153 1.788
15 0.749 0.856 0.156 1.761
16 0.727 0.931 0.064 1.723
17 0.774 0.825 0.047 1.647
18 0.731 0.909 0.064 1.704
19 0.725 0.916 0.061 1.702
20 0.715 0.867 0.096 1.679
21 0.704 0.895 0.147 1.746
22 0.732 0.921 0.058 1.711
23 0.709 0.923 0.148 1.780
24 0.812 0.790 0.033 1.635
25 0.714 0.940 0.160 1.814
26 0.726 0.947 0.060 1.734
27 0.729 0.937 0.063 1.729
28 0.763 0.816 0.043 1.622
29 0.726 0.929 0.065 1.721
30 0.727 0.880 0.053 1.660
31 0.723 0.894 0.149 1.766
32 0.735 0.892 0.057 1.684
33 0.742 0.882 0.111 1.735
34 0.713 0.936 0.156 1.806
35 0.751 0.847 0.139 1.737
36 0.771 0.833 0.047 1.650
37 0.734 0.921 0.063 1.718
38 0.733 0.903 0.067 1.703
39 0.876 0.626 0.137 1.640
40 0.638 0.822 0.288 1.747
41 1.256 2.915 0.007 4.178
42 1.240 2.934 0.005 4.179
43 1.249 2.934 0.010 4.193
44 1.246 2.941 0.009 4.195
45 1.249 2.932 0.009 4.190
46 1.244 2.945 0.009 4.198
47 1.250 2.926 0.009 4.185
48 1.271 2.934 0.012 4.218
49 1.245 2.931 0.010 4.186
50 1.249 2.917 0.010 4.176
51 1.251 2.929 0.010 4.190
52 1.249 2.918 0.010 4.176
53 1.247 2.922 0.010 4.179
54 1.250 2.924 0.010 4.183
55 1.332 2.836 0.018 4.186
56 1.334 2.825 0.014 4.174
57 1.331 2.838 0.018 4.187
58 1.335 2.838 0.022 4.194
59 0.146 0.006 0.000 0.153
60 0.137 0.006 0.000 0.144
61 0.136 0.006 0.000 0.142
62 0.141 0.006 0.000 0.147
63 0.137 0.006 0.000 0.143
64 0.147 0.006 0.000 0.153
65 0.170 0.004 0.000 0.175
66 0.158 0.004 0.000 0.162
67 0.154 0.006 0.000 0.160
68 0.151 0.006 0.000 0.157
69 0.143 0.006 0.000 0.149
70 0.145 0.006 0.000 0.151
71 0.144 0.006 0.000 0.150
72 0.139 0.006 0.000 0.145
73 0.159 0.004 0.000 0.163
74 0.983 2.215 0.020 3.218
--------------------------------------------------
tot 55.33 90.38 4.13 149.84
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.001 0.000 0.001
2 0.000 0.000 0.000 0.000
3 0.000 0.001 0.000 0.001
4 0.000 0.000 0.000 0.000
5 -0.000 -0.000 0.000 -0.000
6 0.001 0.000 0.000 0.001
7 0.003 0.019 -0.000 0.022
8 -0.001 -0.001 0.000 -0.001
9 -0.000 -0.000 0.000 0.000
10 0.001 0.003 0.000 0.004
11 0.000 0.000 0.000 0.000
12 0.000 0.001 0.000 0.001
13 -0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 -0.000 -0.001 -0.000 -0.001
16 0.000 -0.000 0.000 0.000
17 0.002 0.004 0.000 0.006
18 0.000 0.001 0.000 0.002
19 0.000 0.000 0.000 0.001
20 0.000 0.000 0.000 0.000
21 0.000 0.000 0.000 0.001
22 0.000 0.001 0.000 0.001
23 0.000 0.000 0.000 0.000
24 0.001 0.002 0.000 0.004
25 0.000 -0.000 -0.000 -0.000
26 0.000 0.000 -0.000 0.001
27 -0.001 -0.002 0.000 -0.002
28 0.002 0.005 0.000 0.007
29 0.001 0.003 0.000 0.003
30 0.000 0.001 0.000 0.002
31 0.000 0.000 0.000 0.000
32 0.000 0.000 0.000 0.000
33 0.000 0.000 0.000 0.001
34 -0.000 -0.000 -0.000 -0.001
35 -0.000 -0.003 0.000 -0.003
36 0.002 0.006 0.000 0.008
37 -0.000 -0.000 -0.000 -0.000
38 0.000 0.001 0.000 0.001
39 -0.000 0.000 0.000 -0.000
40 0.000 0.000 0.000 0.000
41 0.000 0.000 0.000 0.000
42 0.000 0.000 0.000 0.000
43 0.000 0.000 0.000 0.000
44 0.000 0.000 0.000 0.000
45 0.000 0.000 0.000 0.000
46 0.000 0.000 0.000 0.000
47 0.000 0.000 0.000 0.000
48 0.000 0.001 0.000 0.001
49 0.000 -0.000 -0.000 -0.000
50 0.001 0.001 0.000 0.002
51 -0.000 -0.000 -0.000 -0.000
52 0.000 0.004 0.000 0.004
53 0.000 0.000 -0.000 0.000
54 -0.000 -0.001 -0.000 -0.001
55 0.000 0.000 0.000 0.000
56 0.000 0.000 0.000 0.000
57 -0.000 -0.000 -0.000 -0.000
58 -0.000 0.000 0.000 0.000
59 0.000 0.000 0.000 0.000
60 -0.000 0.000 0.000 -0.000
61 0.000 0.000 0.000 0.000
62 -0.000 0.000 0.000 -0.000
63 -0.000 0.000 0.000 -0.000
64 -0.000 0.000 0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 0.000 0.000 0.000 0.000
68 0.000 0.000 0.000 0.000
69 -0.000 -0.000 -0.000 -0.000
70 -0.000 0.000 0.000 -0.000
71 -0.000 0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
74 0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.01 0.05 0.00 0.07
total amount of memory used by VASP MPI-rank0 1280631. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8305. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 454. kBytes
wavefun : 914477. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1494.028
User time (sec): 1490.897
System time (sec): 3.131
Elapsed time (sec): 1494.051
Maximum memory used (kb): 2194784.
Average memory used (kb): N/A
Minor page faults: 189079
Major page faults: 0
Voluntary context switches: 15166