./iterations/neb0_image09_iter41_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 17:25:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.63 6 2.38 18 2.38 27 2.38
6 0.105 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.38
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.660 0.518- 76 1.62 80 1.72 43 1.72 74 1.73 78 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.544 0.821- 48 1.59 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.37
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.434- 43 1.62 27 2.36 6 2.36 38 2.37
27 0.608 0.541 0.311- 52 1.67 26 2.36 30 2.38 5 2.38
28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.465 0.560- 23 2.37 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 18 2.38 38 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.588 0.663 0.746- 75 1.59 77 1.60 56 1.66 74 1.69
43 0.339 0.592 0.523- 26 1.62 11 1.72
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.604 0.781- 63 1.02 17 1.59
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.744- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.110 0.626 0.702- 48 1.02
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.950 0.622 0.531- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.438 0.753 0.654- 79 0.98
74 0.442 0.689 0.647- 42 1.69 11 1.73
75 0.784 0.681 0.719- 42 1.59
76 0.265 0.683 0.391- 11 1.62
77 0.547 0.679 0.885- 42 1.60
78 0.142 0.662 0.586- 11 1.76
79 0.437 0.791 0.659- 73 0.98
80 0.555 0.660 0.452- 11 1.72
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849595890 0.307932850 0.062633720
0.850221220 0.385253770 0.444353580
0.099524640 0.307629150 0.192571780
0.099665720 0.383580230 0.317850510
0.859962210 0.542773270 0.439733070
0.104606210 0.537970040 0.305458950
0.848495250 0.458905080 0.066305600
0.845881070 0.229954480 0.442226270
0.099666030 0.458704380 0.192778160
0.095630650 0.229177370 0.313651610
0.349917850 0.660162890 0.517995410
0.850065760 0.308178280 0.565205770
0.849591200 0.384535870 0.938829900
0.099884970 0.309547350 0.694573620
0.100643210 0.388237290 0.812986580
0.852268890 0.537575150 0.951081360
0.103296850 0.543630440 0.820528780
0.851144590 0.464248380 0.560535100
0.845959910 0.229270800 0.942575190
0.101251160 0.466804890 0.690505990
0.096151080 0.230448790 0.814977050
0.349539070 0.307966370 0.062723420
0.349962090 0.385433300 0.443874240
0.599590050 0.308088880 0.192470410
0.600532540 0.383961350 0.318339720
0.353490930 0.541072610 0.434025350
0.607861880 0.541381300 0.310740160
0.353425130 0.458826240 0.068749170
0.345534420 0.229709540 0.442046000
0.602586030 0.460625640 0.198395640
0.595818950 0.229673790 0.313874530
0.349118030 0.308095330 0.564678670
0.350883830 0.384793440 0.939717430
0.599379040 0.308705360 0.693572220
0.600014220 0.386777760 0.812419290
0.353634840 0.537109460 0.953367090
0.600875140 0.541817340 0.818702850
0.351488230 0.464616330 0.560202770
0.346234430 0.229253790 0.942700400
0.601210950 0.465007330 0.690913370
0.595989730 0.229962200 0.814609510
0.588067170 0.662684820 0.745748770
0.339497690 0.592212530 0.523206910
0.112947230 0.589441100 0.208428470
0.334889480 0.178171710 0.540378080
0.084592020 0.177451910 0.215914660
0.364092130 0.589317080 0.046847000
0.109595300 0.604185260 0.781201450
0.334853120 0.177768290 0.041065340
0.084945110 0.179940410 0.713869250
0.874940070 0.590823930 0.539211350
0.616522060 0.591411790 0.210306530
0.834627580 0.178518740 0.540762910
0.585017150 0.178049760 0.215852320
0.861281000 0.590019350 0.044223170
0.595219900 0.597297740 0.744425520
0.834871740 0.177770590 0.040899620
0.584790850 0.179174120 0.714302460
0.012584330 0.594329530 0.149048090
0.933767530 0.175292990 0.601011250
0.183582550 0.173876090 0.155794280
0.263687620 0.594147590 0.106710680
0.110481770 0.625905640 0.702020020
0.933881300 0.174062080 0.100980880
0.184517930 0.176020940 0.654168490
0.950300550 0.622410000 0.531105950
0.514785370 0.595557510 0.151899750
0.433939320 0.174713560 0.600581180
0.683996300 0.174407280 0.155736680
0.762395450 0.594690790 0.105652670
0.433830620 0.174228010 0.101218440
0.684112250 0.175576110 0.654289860
0.438070750 0.752835880 0.653505480
0.442111680 0.689371390 0.647181840
0.783938030 0.680560280 0.719280070
0.265194490 0.682754020 0.391474830
0.546615130 0.679186170 0.885070650
0.141549520 0.661897470 0.585515940
0.436554560 0.791469690 0.659489140
0.554802170 0.659504030 0.452391140
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84959589 0.30793285 0.06263372
0.85022122 0.38525377 0.44435358
0.09952464 0.30762915 0.19257178
0.09966572 0.38358023 0.31785051
0.85996221 0.54277327 0.43973307
0.10460621 0.53797004 0.30545895
0.84849525 0.45890508 0.06630560
0.84588107 0.22995448 0.44222627
0.09966603 0.45870438 0.19277816
0.09563065 0.22917737 0.31365161
0.34991785 0.66016289 0.51799541
0.85006576 0.30817828 0.56520577
0.84959120 0.38453587 0.93882990
0.09988497 0.30954735 0.69457362
0.10064321 0.38823729 0.81298658
0.85226889 0.53757515 0.95108136
0.10329685 0.54363044 0.82052878
0.85114459 0.46424838 0.56053510
0.84595991 0.22927080 0.94257519
0.10125116 0.46680489 0.69050599
0.09615108 0.23044879 0.81497705
0.34953907 0.30796637 0.06272342
0.34996209 0.38543330 0.44387424
0.59959005 0.30808888 0.19247041
0.60053254 0.38396135 0.31833972
0.35349093 0.54107261 0.43402535
0.60786188 0.54138130 0.31074016
0.35342513 0.45882624 0.06874917
0.34553442 0.22970954 0.44204600
0.60258603 0.46062564 0.19839564
0.59581895 0.22967379 0.31387453
0.34911803 0.30809533 0.56467867
0.35088383 0.38479344 0.93971743
0.59937904 0.30870536 0.69357222
0.60001422 0.38677776 0.81241929
0.35363484 0.53710946 0.95336709
0.60087514 0.54181734 0.81870285
0.35148823 0.46461633 0.56020277
0.34623443 0.22925379 0.94270040
0.60121095 0.46500733 0.69091337
0.59598973 0.22996220 0.81460951
0.58806717 0.66268482 0.74574877
0.33949769 0.59221253 0.52320691
0.11294723 0.58944110 0.20842847
0.33488948 0.17817171 0.54037808
0.08459202 0.17745191 0.21591466
0.36409213 0.58931708 0.04684700
0.10959530 0.60418526 0.78120145
0.33485312 0.17776829 0.04106534
0.08494511 0.17994041 0.71386925
0.87494007 0.59082393 0.53921135
0.61652206 0.59141179 0.21030653
0.83462758 0.17851874 0.54076291
0.58501715 0.17804976 0.21585232
0.86128100 0.59001935 0.04422317
0.59521990 0.59729774 0.74442552
0.83487174 0.17777059 0.04089962
0.58479085 0.17917412 0.71430246
0.01258433 0.59432953 0.14904809
0.93376753 0.17529299 0.60101125
0.18358255 0.17387609 0.15579428
0.26368762 0.59414759 0.10671068
0.11048177 0.62590564 0.70202002
0.93388130 0.17406208 0.10098088
0.18451793 0.17602094 0.65416849
0.95030055 0.62241000 0.53110595
0.51478537 0.59555751 0.15189975
0.43393932 0.17471356 0.60058118
0.68399630 0.17440728 0.15573668
0.76239545 0.59469079 0.10565267
0.43383062 0.17422801 0.10121844
0.68411225 0.17557611 0.65428986
0.43807075 0.75283588 0.65350548
0.44211168 0.68937139 0.64718184
0.78393803 0.68056028 0.71928007
0.26519449 0.68275402 0.39147483
0.54661513 0.67918617 0.88507065
0.14154952 0.66189747 0.58551594
0.43655456 0.79146969 0.65948914
0.55480217 0.65950403 0.45239114
position of ions in cartesian coordinates (Angst):
6.51053826 7.79876895 0.67877791
6.51533023 9.75701403 4.81557528
0.76266727 7.79107738 2.08695045
0.76374838 9.71462962 3.44462862
6.58997641 13.74638439 4.76550161
0.80160785 13.62473683 3.31033806
6.50210395 11.62232184 0.71857103
6.48207123 5.82387315 4.79252107
0.76375075 11.61723887 2.08918704
0.73282723 5.80419191 3.39912405
2.68145548 16.71941738 5.61365094
6.51413893 7.80498475 6.12528188
6.51050232 9.73883235 10.17434372
0.76542851 7.83965810 7.52727491
0.77123898 9.83257525 8.81054694
6.53102173 13.61473576 10.30711598
0.79157409 13.76809325 8.89228373
6.52240611 11.75764732 6.07466462
6.48267539 5.80655813 10.21493240
0.77589776 11.82239401 7.48319295
0.73681534 5.83639215 8.83211818
2.67855285 7.79961788 0.67975001
2.68179449 9.76156084 4.81038055
4.59471851 7.80272059 2.08585188
4.60194091 9.72428194 3.44993031
2.70883635 13.70331314 4.70364556
4.65810637 13.71113108 3.36757191
2.70833211 11.62032512 0.74505263
2.64786481 5.81766975 4.79056743
4.61767701 11.66589708 2.15006513
4.56582020 5.81676434 3.40153989
2.67532638 7.80288395 6.11956956
2.68885788 9.74535562 10.18396212
4.59310152 7.81833369 7.51642248
4.59796897 9.79561091 8.80439907
2.70993914 13.60294161 10.33188703
4.60456629 13.72217432 8.87249565
2.69348946 11.76696610 6.07106307
2.65322906 5.80612734 10.21628934
4.60713963 11.77686864 7.48760783
4.56712890 5.82406867 8.82813506
4.50641753 16.78328829 8.08187332
2.60160475 14.99849298 5.67012932
0.86552592 14.92830319 2.25879352
2.56629157 4.51241236 5.85621775
0.64823711 4.49418256 2.33992331
2.79007440 14.92516223 0.50769312
0.83983974 15.30171673 8.46608323
2.56601294 4.50219527 0.44503577
0.65094287 4.55720681 7.73638667
6.70475325 14.96332502 5.84357359
4.72447020 14.97821328 2.27914655
6.39583461 4.52120131 5.86038825
4.48304492 4.50932383 2.33924771
6.60008243 14.94294806 0.47925799
4.56122962 15.12728202 8.06753291
6.39770563 4.50225352 0.44323982
4.48131076 4.53779960 7.74108148
0.09643498 15.05210854 1.61527290
7.15555396 4.43950532 6.51331518
1.40681144 4.40362063 1.68838312
2.02066460 15.04750069 1.15645138
0.84663285 15.85181142 7.60797348
7.15642579 4.40833105 1.09435605
1.41397935 4.45794153 7.08939401
7.28224814 15.76328014 5.75573327
3.94485177 15.08320861 1.64617708
3.32532040 4.42483056 6.50865440
5.24153205 4.41707365 1.68775889
5.84231257 15.06125789 1.14498545
3.32448742 4.41253343 1.09693055
5.24242058 4.44667568 7.09070933
3.35697996 19.06647206 7.08220880
3.38794602 17.45915770 7.01367787
6.00739552 17.23600576 7.79502513
2.03221190 17.29156486 4.24251452
4.18876640 17.20120478 9.59174075
1.08470813 16.76334770 6.34538848
3.34536125 20.04491966 7.14705528
4.25150451 16.70273096 4.90268041
--------------------------------------------------------------------------------------------------------
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 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2350
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096555E+04 (-0.1161110E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38278.28932337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21778103
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00211906
eigenvalues EBANDS = -538.97223867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.55519964 eV
energy without entropy = 2096.55308059 energy(sigma->0) = 2096.55449329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239473E+04 (-0.2149515E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38278.28932337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21778103
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01396546
eigenvalues EBANDS = -2778.45704413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.91775941 eV
energy without entropy = -142.93172487 energy(sigma->0) = -142.92241457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3232248E+03 (-0.3198541E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38278.28932337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21778103
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01521083
eigenvalues EBANDS = -3101.65270123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.14259280 eV
energy without entropy = -466.12738197 energy(sigma->0) = -466.13752252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1299571E+02 (-0.1294305E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38278.28932337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21778103
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01545880
eigenvalues EBANDS = -3114.64816196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.13830150 eV
energy without entropy = -479.12284270 energy(sigma->0) = -479.13314857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4690080E+00 (-0.4687420E+00)
number of electron 325.9999811 magnetization
augmentation part 12.2014610 magnetization
Broyden mixing:
rms(total) = 0.42720E+01 rms(broyden)= 0.42687E+01
rms(prec ) = 0.44548E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38278.28932337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21778103
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01548574
eigenvalues EBANDS = -3115.11714301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.60730949 eV
energy without entropy = -479.59182375 energy(sigma->0) = -479.60214758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3251880E+02 (-0.1425838E+02)
number of electron 325.9999841 magnetization
augmentation part 9.4424275 magnetization
Broyden mixing:
rms(total) = 0.27119E+01 rms(broyden)= 0.27100E+01
rms(prec ) = 0.27733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38683.62816984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43995026
PAW double counting = 19904.61793491 -19235.63295301
entropy T*S EENTRO = 0.01184705
eigenvalues EBANDS = -2697.28850318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.08851090 eV
energy without entropy = -447.10035795 energy(sigma->0) = -447.09245992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1974666E+01 (-0.7589485E+01)
number of electron 325.9999849 magnetization
augmentation part 9.1017085 magnetization
Broyden mixing:
rms(total) = 0.13662E+01 rms(broyden)= 0.13644E+01
rms(prec ) = 0.14331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9940
1.1955 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38739.12506747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44657375
PAW double counting = 26887.36710619 -26218.40823504
entropy T*S EENTRO = -0.01506668
eigenvalues EBANDS = -2647.71987017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.06317652 eV
energy without entropy = -449.04810984 energy(sigma->0) = -449.05815429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.2881516E+01 (-0.8244342E+00)
number of electron 325.9999845 magnetization
augmentation part 9.0984297 magnetization
Broyden mixing:
rms(total) = 0.83329E+00 rms(broyden)= 0.83171E+00
rms(prec ) = 0.88085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0598
1.4929 1.1396 0.5469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38746.74480482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.98775584
PAW double counting = 30812.18886618 -30142.81342470
entropy T*S EENTRO = -0.02807667
eigenvalues EBANDS = -2640.16335909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.18166034 eV
energy without entropy = -446.15358367 energy(sigma->0) = -446.17230145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5363544E+00 (-0.1303083E+01)
number of electron 325.9999843 magnetization
augmentation part 9.4094345 magnetization
Broyden mixing:
rms(total) = 0.47144E+00 rms(broyden)= 0.46868E+00
rms(prec ) = 0.54680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
2.1791 0.9649 0.9649 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38767.07910672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79048680
PAW double counting = 33236.08924140 -32566.61285309
entropy T*S EENTRO = -0.00712014
eigenvalues EBANDS = -2622.29004586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.71801469 eV
energy without entropy = -446.71089455 energy(sigma->0) = -446.71564131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.7140759E+00 (-0.5906926E-01)
number of electron 325.9999843 magnetization
augmentation part 9.1814100 magnetization
Broyden mixing:
rms(total) = 0.39008E+00 rms(broyden)= 0.38757E+00
rms(prec ) = 0.43254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
2.2391 1.0836 1.0836 0.8111 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38792.67956759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48026958
PAW double counting = 34946.74700783 -34277.52428724
entropy T*S EENTRO = -0.04269949
eigenvalues EBANDS = -2598.37604477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00393876 eV
energy without entropy = -445.96123927 energy(sigma->0) = -445.98970560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1318176E+00 (-0.3169565E+00)
number of electron 325.9999845 magnetization
augmentation part 9.3233375 magnetization
Broyden mixing:
rms(total) = 0.41838E+00 rms(broyden)= 0.41556E+00
rms(prec ) = 0.48734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
2.3146 1.4864 0.9453 0.9453 0.5747 0.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38797.97940544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85974135
PAW double counting = 34973.74311226 -34304.45391269
entropy T*S EENTRO = 0.01728852
eigenvalues EBANDS = -2593.71396328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13575638 eV
energy without entropy = -446.15304489 energy(sigma->0) = -446.14151921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1705122E+00 (-0.1054622E+00)
number of electron 325.9999845 magnetization
augmentation part 9.1426669 magnetization
Broyden mixing:
rms(total) = 0.26711E+00 rms(broyden)= 0.26387E+00
rms(prec ) = 0.30001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
2.3399 2.3399 0.9826 0.9826 0.9599 0.5351 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38796.59987412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08952048
PAW double counting = 34994.87477313 -34325.54350520
entropy T*S EENTRO = -0.05648538
eigenvalues EBANDS = -2595.12105599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96524416 eV
energy without entropy = -445.90875878 energy(sigma->0) = -445.94641570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2091608E-01 (-0.1095391E+00)
number of electron 325.9999844 magnetization
augmentation part 9.3051841 magnetization
Broyden mixing:
rms(total) = 0.28822E+00 rms(broyden)= 0.28640E+00
rms(prec ) = 0.33466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
2.3954 2.3954 0.9527 0.9527 0.8690 0.8345 0.4971 0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38793.78839880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84238330
PAW double counting = 34697.55930402 -34028.07239694
entropy T*S EENTRO = -0.03630020
eigenvalues EBANDS = -2597.88213454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98616024 eV
energy without entropy = -445.94986005 energy(sigma->0) = -445.97406018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5418342E-01 (-0.3689816E-01)
number of electron 325.9999844 magnetization
augmentation part 9.2222724 magnetization
Broyden mixing:
rms(total) = 0.55143E-01 rms(broyden)= 0.51506E-01
rms(prec ) = 0.58699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
2.3899 2.3899 1.3923 0.9406 0.9406 0.7899 0.7899 0.4810 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38793.09810564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94430550
PAW double counting = 34686.40467226 -34016.91819805
entropy T*S EENTRO = -0.07696489
eigenvalues EBANDS = -2598.57906892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93197683 eV
energy without entropy = -445.85501193 energy(sigma->0) = -445.90632186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6881471E-02 (-0.1154819E-02)
number of electron 325.9999844 magnetization
augmentation part 9.2186569 magnetization
Broyden mixing:
rms(total) = 0.48063E-01 rms(broyden)= 0.47930E-01
rms(prec ) = 0.54987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.6507 2.5799 1.2855 0.9593 0.9593 0.8945 0.8945 0.6882 0.4835 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38793.83381598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01792554
PAW double counting = 34691.34519508 -34021.85974872
entropy T*S EENTRO = -0.07858724
eigenvalues EBANDS = -2597.92120989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93885830 eV
energy without entropy = -445.86027105 energy(sigma->0) = -445.91266255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1476526E-02 (-0.1725901E-02)
number of electron 325.9999844 magnetization
augmentation part 9.2433582 magnetization
Broyden mixing:
rms(total) = 0.43385E-01 rms(broyden)= 0.42986E-01
rms(prec ) = 0.50832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
2.9918 2.2632 1.9286 0.9613 0.9613 0.8366 0.8366 0.8353 0.6301 0.4819
0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38793.43572477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00520913
PAW double counting = 34634.67982881 -33965.17256236
entropy T*S EENTRO = -0.07692481
eigenvalues EBANDS = -2598.33154374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94033482 eV
energy without entropy = -445.86341002 energy(sigma->0) = -445.91469322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.9084606E-03 (-0.8215554E-03)
number of electron 325.9999844 magnetization
augmentation part 9.2272029 magnetization
Broyden mixing:
rms(total) = 0.13537E-01 rms(broyden)= 0.13168E-01
rms(prec ) = 0.16001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
3.1062 2.3022 2.3022 0.9473 0.9473 0.9798 0.9798 0.7883 0.7883 0.3007
0.4859 0.5831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38793.51491676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04738614
PAW double counting = 34638.24665893 -33968.75073005
entropy T*S EENTRO = -0.07878583
eigenvalues EBANDS = -2598.28223863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94124328 eV
energy without entropy = -445.86245746 energy(sigma->0) = -445.91498134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2888781E-02 (-0.2963330E-03)
number of electron 325.9999844 magnetization
augmentation part 9.2375883 magnetization
Broyden mixing:
rms(total) = 0.30447E-01 rms(broyden)= 0.30333E-01
rms(prec ) = 0.35712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
3.4576 2.3003 2.2168 1.4126 0.9446 0.9446 0.9357 0.9357 0.7507 0.7507
0.3007 0.4888 0.5489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38793.34487299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04354551
PAW double counting = 34632.48479701 -33962.99386475
entropy T*S EENTRO = -0.07766787
eigenvalues EBANDS = -2598.44745190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94413207 eV
energy without entropy = -445.86646420 energy(sigma->0) = -445.91824278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1505379E-02 (-0.2947705E-03)
number of electron 325.9999844 magnetization
augmentation part 9.2264635 magnetization
Broyden mixing:
rms(total) = 0.16068E-01 rms(broyden)= 0.15776E-01
rms(prec ) = 0.18251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
3.6066 2.5052 2.4629 1.9097 0.9397 0.9397 0.9006 0.9006 0.9177 0.9177
0.6594 0.3008 0.5008 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38792.77159709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03597594
PAW double counting = 34627.33994005 -33957.84602536
entropy T*S EENTRO = -0.07848578
eigenvalues EBANDS = -2599.01682812
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94563744 eV
energy without entropy = -445.86715167 energy(sigma->0) = -445.91947552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1944739E-02 (-0.5145368E-04)
number of electron 325.9999844 magnetization
augmentation part 9.2297591 magnetization
Broyden mixing:
rms(total) = 0.72906E-02 rms(broyden)= 0.72899E-02
rms(prec ) = 0.84141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
4.3631 2.7736 2.3857 1.7774 1.0278 1.0278 1.0450 1.0450 0.8863 0.8863
0.7244 0.7244 0.3008 0.5034 0.5034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38792.45783011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02785264
PAW double counting = 34632.03762430 -33962.54241205
entropy T*S EENTRO = -0.07834655
eigenvalues EBANDS = -2599.32585333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94758218 eV
energy without entropy = -445.86923563 energy(sigma->0) = -445.92146667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7428771E-03 (-0.2400980E-04)
number of electron 325.9999844 magnetization
augmentation part 9.2309853 magnetization
Broyden mixing:
rms(total) = 0.23212E-02 rms(broyden)= 0.22396E-02
rms(prec ) = 0.25774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
4.8657 2.8056 2.4628 1.7907 1.1066 1.1066 0.9891 0.9891 0.8893 0.8893
0.7889 0.7889 0.3008 0.6658 0.5006 0.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38792.46558895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03460965
PAW double counting = 34634.66679399 -33965.17314551
entropy T*S EENTRO = -0.07841091
eigenvalues EBANDS = -2599.32396625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94832506 eV
energy without entropy = -445.86991415 energy(sigma->0) = -445.92218809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.3322264E-03 (-0.4320447E-05)
number of electron 325.9999844 magnetization
augmentation part 9.2313545 magnetization
Broyden mixing:
rms(total) = 0.30971E-02 rms(broyden)= 0.30897E-02
rms(prec ) = 0.35271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
5.8272 3.0473 2.3460 1.8227 1.8227 1.0181 1.0181 0.9713 0.9713 0.8887
0.8887 0.3008 0.7695 0.7695 0.6973 0.5025 0.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38792.38024644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03210888
PAW double counting = 34636.49020600 -33966.99560693
entropy T*S EENTRO = -0.07844577
eigenvalues EBANDS = -2599.40805594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94865729 eV
energy without entropy = -445.87021152 energy(sigma->0) = -445.92250870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.2830998E-03 (-0.2565046E-05)
number of electron 325.9999844 magnetization
augmentation part 9.2316244 magnetization
Broyden mixing:
rms(total) = 0.31881E-02 rms(broyden)= 0.31873E-02
rms(prec ) = 0.36732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
6.4091 2.8251 2.5442 2.3018 1.6760 1.0512 1.0512 1.0001 1.0001 0.8941
0.8941 0.3008 0.8525 0.8525 0.8466 0.7171 0.5024 0.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38792.31056982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03027601
PAW double counting = 34636.08601404 -33966.59154096
entropy T*S EENTRO = -0.07844332
eigenvalues EBANDS = -2599.47605925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94894039 eV
energy without entropy = -445.87049706 energy(sigma->0) = -445.92279261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1585166E-03 (-0.4372796E-05)
number of electron 325.9999844 magnetization
augmentation part 9.2302489 magnetization
Broyden mixing:
rms(total) = 0.28902E-02 rms(broyden)= 0.28584E-02
rms(prec ) = 0.32990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
6.9734 2.9650 2.5366 2.5366 1.4305 1.4305 1.0550 1.0550 0.9947 0.9947
0.9006 0.9006 0.3008 0.8431 0.8431 0.7124 0.7124 0.5025 0.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38792.26367948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03053958
PAW double counting = 34635.86513601 -33966.37072483
entropy T*S EENTRO = -0.07845473
eigenvalues EBANDS = -2599.52329838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94909890 eV
energy without entropy = -445.87064417 energy(sigma->0) = -445.92294733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5627976E-04 (-0.8296936E-06)
number of electron 325.9999844 magnetization
augmentation part 9.2305328 magnetization
Broyden mixing:
rms(total) = 0.15207E-02 rms(broyden)= 0.15205E-02
rms(prec ) = 0.17526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
7.1235 3.1719 2.5165 2.5165 1.4612 1.1880 1.1880 1.0027 1.0027 0.8918
0.8918 1.0735 0.9951 0.8707 0.8707 0.3008 0.7367 0.7367 0.5026 0.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38792.26786435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03121256
PAW double counting = 34635.91539751 -33966.42099514
entropy T*S EENTRO = -0.07843478
eigenvalues EBANDS = -2599.51985390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94915518 eV
energy without entropy = -445.87072040 energy(sigma->0) = -445.92301026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.3406784E-04 (-0.7387745E-06)
number of electron 325.9999844 magnetization
augmentation part 9.2307754 magnetization
Broyden mixing:
rms(total) = 0.31723E-03 rms(broyden)= 0.29160E-03
rms(prec ) = 0.33015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
7.2502 3.1637 2.6030 2.4353 1.5215 1.2218 1.2218 1.1127 1.1127 1.0713
1.0080 1.0080 0.9032 0.9032 0.3008 0.8188 0.8188 0.7113 0.7113 0.5025
0.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38792.27691579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03191065
PAW double counting = 34636.30945275 -33966.81514604
entropy T*S EENTRO = -0.07843280
eigenvalues EBANDS = -2599.51144094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94918925 eV
energy without entropy = -445.87075645 energy(sigma->0) = -445.92304498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1752053E-04 (-0.1676135E-06)
number of electron 325.9999844 magnetization
augmentation part 9.2307379 magnetization
Broyden mixing:
rms(total) = 0.12695E-03 rms(broyden)= 0.12638E-03
rms(prec ) = 0.16575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
7.5892 3.5634 2.9054 2.4930 1.8767 1.8767 1.2436 1.2436 1.0683 1.0683
0.9067 0.9067 0.9844 0.9844 0.3008 0.8407 0.8407 0.7999 0.7454 0.7454
0.5025 0.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38792.26349111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03148271
PAW double counting = 34635.93380555 -33966.43949607
entropy T*S EENTRO = -0.07843835
eigenvalues EBANDS = -2599.52445242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94920677 eV
energy without entropy = -445.87076842 energy(sigma->0) = -445.92306065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3371366E-04 (-0.2616703E-06)
number of electron 325.9999844 magnetization
augmentation part 9.2307599 magnetization
Broyden mixing:
rms(total) = 0.21006E-03 rms(broyden)= 0.20996E-03
rms(prec ) = 0.22985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
7.6660 3.9904 2.9988 2.4424 2.1238 1.6121 1.1582 1.1582 1.0990 1.0990
0.9742 0.9742 0.9016 0.9016 0.3008 0.8937 0.8937 0.8061 0.8061 0.7378
0.7378 0.5025 0.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38792.24738861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03115721
PAW double counting = 34635.40107703 -33965.90687206
entropy T*S EENTRO = -0.07843985
eigenvalues EBANDS = -2599.54015711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94924048 eV
energy without entropy = -445.87080063 energy(sigma->0) = -445.92309387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4141297E-05 (-0.3595133E-07)
number of electron 325.9999844 magnetization
augmentation part 9.2307599 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24103.50950871
-Hartree energ DENC = -38792.24745574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03138927
PAW double counting = 34635.51234705 -33966.01814872
entropy T*S EENTRO = -0.07844046
eigenvalues EBANDS = -2599.54031893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94924463 eV
energy without entropy = -445.87080416 energy(sigma->0) = -445.92309781
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.9318 2 -89.9352 3 -89.9246 4 -89.9132 5 -90.0706
6 -90.0784 7 -89.8080 8 -90.2751 9 -89.7969 10 -90.2671
11 -89.8407 12 -89.8959 13 -89.9339 14 -89.9226 15 -90.0194
16 -90.2418 17 -90.1852 18 -89.9110 19 -90.2600 20 -89.9760
21 -90.2748 22 -89.9294 23 -89.9389 24 -89.9297 25 -89.9056
26 -89.9619 27 -90.1372 28 -89.8060 29 -90.2771 30 -89.8283
31 -90.2693 32 -89.8966 33 -89.9396 34 -89.9082 35 -89.9854
36 -90.2149 37 -90.3276 38 -89.9089 39 -90.2602 40 -89.9749
41 -90.2724 42 -90.0241 43 -75.9872 44 -76.8421 45 -77.0461
46 -77.0474 47 -76.8149 48 -76.3404 49 -77.0488 50 -77.0557
51 -76.4074 52 -76.8242 53 -77.0401 54 -77.0471 55 -76.8499
56 -76.6047 57 -77.0499 58 -77.0456 59 -40.0316 60 -40.3553
61 -40.3841 62 -39.9432 63 -39.3046 64 -40.3816 65 -40.3580
66 -39.9429 67 -40.0064 68 -40.3651 69 -40.3813 70 -39.9452
71 -40.3826 72 -40.3529 73 -37.4135 74 -67.8871 75 -80.2085
76 -79.5148 77 -80.2606 78 -79.8862 79 -77.7285 80 -78.9963
E-fermi : -0.9568 XC(G=0): -5.5305 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6757 2.00000
2 -24.1666 2.00000
3 -24.1445 2.00000
4 -23.4754 2.00000
5 -22.7657 2.00000
6 -21.9776 2.00000
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22 -19.9332 2.00000
23 -14.8410 2.00000
24 -12.4360 2.00000
25 -11.7431 2.00000
26 -11.4320 2.00000
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29 -10.9437 2.00000
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31 -10.6331 2.00000
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33 -10.4742 2.00000
34 -10.3666 2.00000
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129 -3.5644 2.00000
130 -3.5609 2.00000
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133 -3.3928 2.00000
134 -3.2797 2.00000
135 -3.2303 2.00000
136 -3.1825 2.00000
137 -2.9157 2.00000
138 -2.6803 2.00000
139 -2.6706 2.00000
140 -2.6089 2.00000
141 -2.5027 2.00000
142 -2.4288 2.00000
143 -2.4104 2.00000
144 -2.3713 2.00000
145 -2.3659 2.00000
146 -2.3165 2.00000
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148 -2.2892 2.00000
149 -2.2573 2.00000
150 -2.1538 2.00000
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152 -2.0398 2.00000
153 -2.0250 2.00000
154 -1.9667 2.00000
155 -1.9253 2.00000
156 -1.9054 2.00000
157 -1.8451 2.00000
158 -1.7352 2.00000
159 -1.6507 2.00001
160 -1.5187 2.00052
161 -1.0895 1.89302
162 -0.9963 1.32674
163 -0.9812 1.20437
164 -0.6563 -0.05507
165 0.2320 -0.00000
166 0.5603 -0.00000
167 0.5655 -0.00000
168 0.6253 -0.00000
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170 0.6342 -0.00000
171 0.8141 -0.00000
172 0.8453 -0.00000
173 0.8945 -0.00000
174 0.9065 -0.00000
175 1.0006 -0.00000
176 1.0995 -0.00000
177 1.1545 -0.00000
178 1.2880 -0.00000
179 1.5316 -0.00000
180 1.5413 -0.00000
181 1.6388 -0.00000
182 1.6539 -0.00000
183 1.9850 -0.00000
184 1.9980 -0.00000
185 2.0560 -0.00000
186 2.1426 -0.00000
187 2.1943 -0.00000
188 2.2340 -0.00000
189 2.3219 -0.00000
190 2.3612 -0.00000
191 2.3873 -0.00000
192 2.4053 -0.00000
193 2.4585 -0.00000
194 2.4976 -0.00000
195 2.5510 -0.00000
196 2.7162 -0.00000
197 2.7304 -0.00000
198 2.7745 -0.00000
199 2.9215 -0.00000
200 3.0008 -0.00000
201 3.0945 -0.00000
202 3.1109 -0.00000
203 3.1176 -0.00000
204 3.1520 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6748 2.00000
2 -24.1639 2.00000
3 -24.1461 2.00000
4 -23.4756 2.00000
5 -22.7645 2.00000
6 -21.9766 2.00000
7 -21.6305 2.00000
8 -21.6280 2.00000
9 -21.5972 2.00000
10 -21.5950 2.00000
11 -21.5062 2.00000
12 -21.4901 2.00000
13 -20.9391 2.00000
14 -20.9371 2.00000
15 -20.8999 2.00000
16 -20.8973 2.00000
17 -20.6742 2.00000
18 -20.6716 2.00000
19 -20.6572 2.00000
20 -20.6054 2.00000
21 -20.4460 2.00000
22 -19.9331 2.00000
23 -14.8399 2.00000
24 -11.9091 2.00000
25 -11.8991 2.00000
26 -11.2659 2.00000
27 -11.2517 2.00000
28 -11.0238 2.00000
29 -11.0130 2.00000
30 -10.9027 2.00000
31 -10.8914 2.00000
32 -10.7243 2.00000
33 -10.7024 2.00000
34 -10.5907 2.00000
35 -10.5554 2.00000
36 -10.3768 2.00000
37 -10.3693 2.00000
38 -10.3333 2.00000
39 -10.3246 2.00000
40 -9.7857 2.00000
41 -9.7577 2.00000
42 -9.6580 2.00000
43 -9.6401 2.00000
44 -9.5933 2.00000
45 -9.4748 2.00000
46 -9.4696 2.00000
47 -9.4534 2.00000
48 -9.3694 2.00000
49 -9.2376 2.00000
50 -8.7501 2.00000
51 -8.7058 2.00000
52 -8.5824 2.00000
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54 -8.5203 2.00000
55 -8.4382 2.00000
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60 -7.6166 2.00000
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62 -7.5136 2.00000
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65 -7.0280 2.00000
66 -6.9444 2.00000
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70 -6.5944 2.00000
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73 -6.3109 2.00000
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80 -5.8492 2.00000
81 -5.8457 2.00000
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100 -4.9546 2.00000
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122 -3.9948 2.00000
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129 -3.6925 2.00000
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136 -3.3056 2.00000
137 -3.2201 2.00000
138 -3.1689 2.00000
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140 -3.1053 2.00000
141 -3.0611 2.00000
142 -2.9784 2.00000
143 -2.9507 2.00000
144 -2.8815 2.00000
145 -2.6343 2.00000
146 -2.5404 2.00000
147 -2.4103 2.00000
148 -2.4063 2.00000
149 -2.2940 2.00000
150 -2.2779 2.00000
151 -2.2081 2.00000
152 -2.2053 2.00000
153 -2.1163 2.00000
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159 -1.8908 2.00000
160 -1.8543 2.00000
161 -1.7898 2.00000
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170 1.4912 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.1440 2.00000
4 -23.4750 2.00000
5 -22.7651 2.00000
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160 -1.3333 2.02293
161 -1.3209 2.02730
162 -1.0021 1.37245
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30284.36308-36066.36625 29885.44681 46.59554 71.39636 2.01413
Hartree 34691.32150-29691.06574 33792.02870 6.60268 75.73469 15.45237
E(xc) -1328.16337 -1329.72692 -1327.49192 0.27704 -0.13981 -0.24500
Local -69233.99110 61490.84873-67899.16505 -52.14069 -153.44959 -25.37276
n-local 889.04876 908.00241 908.50726 -1.28647 0.21585 4.10385
augment -22.33357 -20.73058 -24.18799 -0.14263 0.22528 0.88702
Kinetic 4567.56109 4546.02086 4501.93963 -0.63245 5.93817 2.40004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6369638 -18.4608312 -18.3659036 -0.7269825 -0.0790480 -0.7603401
in kB -5.8175122 -14.0626710 -13.9903592 -0.5537842 -0.0602154 -0.5791945
external PRESSURE = -11.2901808 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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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.897E+00 -.469E+01 -.128E-04 -.256E-03 0.871E-05
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.925E+00 0.463E+01 0.302E-04 -.121E-03 -.127E-04
-.230E+02 -.126E+03 0.257E+02 0.272E+02 0.132E+03 -.262E+02 -.442E+01 -.638E+01 0.464E+00 -.131E-03 0.480E-03 0.246E-03
0.383E+02 -.842E+02 0.307E+02 -.435E+02 0.852E+02 -.351E+02 0.523E+01 -.977E+00 0.437E+01 0.953E-04 0.446E-03 0.126E-03
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.850E+00 -.469E+01 0.168E-04 -.125E-03 -.423E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 0.223E-05 -.262E-03 -.192E-04
0.328E+02 -.859E+02 -.317E+02 -.377E+02 0.870E+02 0.360E+02 0.486E+01 -.104E+01 -.438E+01 -.189E-03 0.426E-03 0.133E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.866E+00 -.470E+01 0.520E-05 -.262E-03 0.229E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.869E+00 0.465E+01 0.240E-04 -.121E-03 -.168E-04
0.230E+01 -.551E+02 0.131E+01 -.229E+01 0.484E+02 -.175E+01 -.648E-01 0.676E+01 0.458E+00 0.369E-04 -.137E-02 -.470E-04
0.281E+02 -.593E+03 -.576E+02 -.332E+02 0.607E+03 0.578E+02 0.508E+01 -.138E+02 -.397E+00 0.210E-03 0.342E-03 0.699E-03
-.210E+03 -.822E+03 -.493E+02 0.255E+03 0.837E+03 0.404E+02 -.444E+02 -.148E+02 0.882E+01 -.396E-02 0.276E-02 -.270E-02
0.123E+03 -.862E+03 0.335E+03 -.140E+03 0.879E+03 -.372E+03 0.171E+02 -.167E+02 0.380E+02 0.187E-02 0.208E-02 0.418E-02
0.410E+02 -.805E+03 -.322E+03 -.508E+02 0.819E+03 0.366E+03 0.977E+01 -.141E+02 -.442E+02 -.171E-02 0.251E-02 -.599E-02
0.190E+03 -.753E+03 -.335E+02 -.214E+03 0.762E+03 0.413E+02 0.236E+02 -.988E+01 -.770E+01 0.445E-02 0.461E-02 0.247E-02
0.118E+02 -.820E+03 -.235E+02 -.125E+02 0.866E+03 0.266E+02 0.683E+00 -.460E+02 -.303E+01 0.848E-04 -.508E-02 -.226E-03
-.234E+03 -.700E+03 0.228E+03 0.264E+03 0.703E+03 -.242E+03 -.311E+02 -.236E+01 0.142E+02 -.170E-02 0.484E-02 0.705E-02
-----------------------------------------------------------------------------------------------
-.778E+02 0.714E+02 0.377E+02 0.000E+00 0.239E-11 -.853E-13 0.778E+02 -.714E+02 -.377E+02 -.151E-02 0.531E-01 0.585E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51054 7.79877 0.67878 0.002068 -0.006254 -0.006691
6.51533 9.75701 4.81558 -0.002273 -0.005867 0.007748
0.76267 7.79108 2.08695 0.003018 -0.001255 0.011444
0.76375 9.71463 3.44463 0.014200 -0.000672 0.002730
6.58998 13.74638 4.76550 0.039729 -0.148759 -0.114613
0.80161 13.62474 3.31034 -0.081026 -0.037933 -0.086537
6.50210 11.62232 0.71857 -0.004515 0.003695 -0.018473
6.48207 5.82387 4.79252 0.002841 0.005082 0.005010
0.76375 11.61724 2.08919 0.001078 0.019771 0.020170
0.73283 5.80419 3.39912 0.002960 0.004471 -0.002066
2.68146 16.71942 5.61365 0.678864 -0.541744 -0.215789
6.51414 7.80498 6.12528 0.003977 0.003122 -0.010019
6.51050 9.73883 10.17434 0.015956 0.006574 -0.012077
0.76543 7.83966 7.52727 0.006665 0.013187 0.009757
0.77124 9.83258 8.81055 0.005867 0.010122 -0.028273
6.53102 13.61474 10.30712 -0.011186 0.012039 0.020756
0.79157 13.76809 8.89228 -0.006424 -0.563559 0.163245
6.52241 11.75765 6.07466 0.004363 0.031810 -0.009878
6.48268 5.80656 10.21493 0.002918 0.004096 0.003622
0.77590 11.82239 7.48319 0.012952 0.033153 0.008811
0.73682 5.83639 8.83212 0.008308 0.008363 -0.006671
2.67855 7.79962 0.67975 -0.000453 -0.007560 -0.012495
2.68179 9.76156 4.81038 0.008309 -0.017392 0.036984
4.59472 7.80272 2.08585 -0.000563 0.005698 0.012626
4.60194 9.72428 3.44993 -0.013874 0.003863 0.006612
2.70884 13.70331 4.70365 -0.021629 0.207413 0.203178
4.65811 13.71113 3.36757 0.083656 0.016182 0.000141
2.70833 11.62033 0.74505 0.004622 -0.000028 -0.019953
2.64786 5.81767 4.79057 0.001941 0.019304 0.014028
4.61768 11.66590 2.15007 0.031061 0.029699 -0.007243
4.56582 5.81676 3.40154 -0.002183 0.000492 -0.000012
2.67533 7.80288 6.11957 0.003218 0.015827 -0.026175
2.68886 9.74536 10.18396 -0.004282 -0.009355 -0.000190
4.59310 7.81833 7.51642 -0.005417 0.003841 0.001969
4.59797 9.79561 8.80440 -0.006189 0.019560 -0.018027
2.70994 13.60294 10.33189 0.023148 -0.029667 0.017721
4.60457 13.72217 8.87250 -0.011880 -0.157899 0.067424
2.69349 11.76697 6.07106 -0.000607 -0.121986 0.016191
2.65323 5.80613 10.21629 -0.001669 0.006384 0.005209
4.60714 11.77687 7.48761 -0.007470 0.036016 0.008690
4.56713 5.82407 8.82814 0.002309 0.006151 0.000058
4.50642 16.78329 8.08187 -0.077305 0.274618 -0.129756
2.60160 14.99849 5.67013 -0.109987 0.169214 0.017410
0.86553 14.92830 2.25879 0.000790 0.026346 -0.016658
2.56629 4.51241 5.85622 0.001450 0.005947 0.002299
0.64824 4.49418 2.33992 0.000967 -0.004982 -0.002463
2.79007 14.92516 0.50769 -0.001445 0.012381 0.003397
0.83984 15.30172 8.46608 -0.000606 0.874888 -0.762466
2.56601 4.50220 0.44504 0.002111 -0.005243 0.003882
0.65094 4.55721 7.73639 0.002551 -0.003497 -0.002293
6.70475 14.96333 5.84357 0.135099 0.222544 0.115797
4.72447 14.97821 2.27915 0.027445 -0.012440 -0.058767
6.39583 4.52120 5.86039 0.002117 -0.010103 0.003847
4.48304 4.50932 2.33925 0.001035 -0.011228 -0.003728
6.60008 14.94295 0.47926 -0.008427 0.016073 0.015982
4.56123 15.12728 8.06753 -0.082074 -0.056549 -0.049536
6.39771 4.50225 0.44324 0.001782 -0.005816 0.003252
4.48131 4.53780 7.74108 0.003459 -0.005883 -0.001715
0.09643 15.05211 1.61527 0.005518 -0.017542 0.014665
7.15555 4.43951 6.51332 -0.000012 -0.000707 -0.001404
1.40681 4.40362 1.68838 0.000764 0.001348 0.001864
2.02066 15.04750 1.15645 -0.014506 0.007995 0.017274
0.84663 15.85181 7.60797 0.128312 -0.274978 0.467255
7.15643 4.40833 1.09436 0.000100 0.000740 -0.002326
1.41398 4.45794 7.08939 -0.000761 0.005139 0.003619
7.28225 15.76328 5.75573 -0.144201 -0.119649 -0.009938
3.94485 15.08321 1.64618 -0.000407 0.021414 -0.004224
3.32532 4.42483 6.50865 -0.000194 0.006733 -0.004014
5.24153 4.41707 1.68776 0.001287 -0.000742 -0.000302
5.84231 15.06126 1.14499 -0.004969 -0.000563 0.006622
3.32449 4.41253 1.09693 0.001818 -0.000165 -0.000697
5.24242 4.44668 7.09071 0.001803 -0.000051 0.002396
3.35698 19.06647 7.08221 -0.049619 0.040730 0.024164
3.38795 17.45916 7.01368 -0.003143 -0.150784 -0.136943
6.00740 17.23601 7.79503 0.055196 0.087590 -0.026935
2.03221 17.29156 4.24251 -0.016535 0.101523 0.201998
4.18877 17.20120 9.59174 -0.025619 -0.036161 0.033420
1.08471 16.76335 6.34539 -0.195232 -0.056826 0.077758
3.34536 20.04492 7.14706 0.003573 0.115602 0.006834
4.25150 16.70273 4.90268 -0.424521 -0.092900 0.141493
-----------------------------------------------------------------------------------
total drift: 0.028730 -0.021510 0.059419
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9492446253 eV
energy without entropy= -445.8708041645 energy(sigma->0) = -445.92309781
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.063 1.720
5 0.705 0.919 0.174 1.799
6 0.714 0.919 0.153 1.786
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.594 0.878 0.443 1.916
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.902 0.153 1.775
17 0.710 0.914 0.193 1.817
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.909 0.054 1.689
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.929 0.184 1.819
27 0.714 0.907 0.153 1.774
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.768
30 0.728 0.930 0.058 1.716
31 0.707 0.915 0.149 1.770
32 0.725 0.926 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.707
36 0.719 0.905 0.154 1.778
37 0.707 0.904 0.178 1.789
38 0.727 0.919 0.055 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.915 0.055 1.695
41 0.706 0.915 0.149 1.770
42 0.629 0.954 0.484 2.067
43 1.243 2.947 0.006 4.196
44 1.247 2.939 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.954 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.948 0.009 4.200
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.971 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.128 0.005 0.000 0.134
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.139
74 1.008 2.074 0.006 3.089
75 1.474 3.750 0.006 5.230
76 1.474 3.749 0.005 5.228
77 1.474 3.749 0.006 5.229
78 1.471 3.744 0.003 5.218
79 1.471 3.742 0.007 5.220
80 1.476 3.721 0.004 5.201
--------------------------------------------------
tot 61.80 110.33 5.04 177.17
total amount of memory used by VASP MPI-rank0 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 778.947
User time (sec): 777.183
System time (sec): 1.764
Elapsed time (sec): 778.975
Maximum memory used (kb): 1589876.
Average memory used (kb): N/A
Minor page faults: 181016
Major page faults: 0
Voluntary context switches: 8274