./iterations/neb0_image08_iter62_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 22:03:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 23 2.35 2 2.36 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.195- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.355 0.662 0.516- 76 1.63 43 1.70 80 1.71 74 1.74 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 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.850 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.824- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.386 0.445- 32 2.35 4 2.35 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.358 0.542 0.435- 43 1.62 27 2.38 6 2.38 38 2.39
27 0.611 0.539 0.307- 52 1.68 30 2.36 26 2.38 5 2.38
28 0.352 0.458 0.068- 36 2.34 33 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.70
43 0.363 0.595 0.519- 26 1.62 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.048- 62 1.01 36 1.67
48 0.127 0.603 0.777- 63 0.98 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.871 0.591 0.536- 66 0.98 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.594 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.624 0.703- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.941 0.623 0.521- 51 0.98
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.754 0.662- 79 0.96
74 0.435 0.688 0.654- 42 1.70 11 1.74
75 0.782 0.680 0.716- 42 1.60
76 0.275 0.682 0.384- 11 1.63
77 0.553 0.678 0.889- 42 1.60
78 0.140 0.662 0.574- 11 1.76
79 0.436 0.792 0.659- 73 0.96
80 0.561 0.675 0.464- 11 1.71
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)
0.849474510 0.307627280 0.062908960
0.849809530 0.385183430 0.444628500
0.099553360 0.307421820 0.192980740
0.099976100 0.383487860 0.318449850
0.860157860 0.541717920 0.438778170
0.105533130 0.538401690 0.306297510
0.851479790 0.458627850 0.065719640
0.845562860 0.229715240 0.442271780
0.100756170 0.458884950 0.194635250
0.095478880 0.228961190 0.313827300
0.354503290 0.662203770 0.516147660
0.849695380 0.307951760 0.564981550
0.850372360 0.384151470 0.938512810
0.099932210 0.309237920 0.694120590
0.100433920 0.387833440 0.811871530
0.850491560 0.537450860 0.951152000
0.102267730 0.543048590 0.823534720
0.850869710 0.464106650 0.561767780
0.845647620 0.228972300 0.942667770
0.100556230 0.466843560 0.691961140
0.095887670 0.230190960 0.814759090
0.349164140 0.307535990 0.062781940
0.349443260 0.386277160 0.445077450
0.599044900 0.307783560 0.192992050
0.599493280 0.383883700 0.318702320
0.357712320 0.542452440 0.434722380
0.610741930 0.539248940 0.307474780
0.351912840 0.458256330 0.067875670
0.345428480 0.229920440 0.442125330
0.603421130 0.459383650 0.194878220
0.595495950 0.229257260 0.313893780
0.349144850 0.308546960 0.564049320
0.349843720 0.384143840 0.939355460
0.598950210 0.308425410 0.693549400
0.599654980 0.386536770 0.812352210
0.351678830 0.536529520 0.953612340
0.598901610 0.540753380 0.821801230
0.350217280 0.465252360 0.561548610
0.345764250 0.228938560 0.942792740
0.599996150 0.464849250 0.691696110
0.595527330 0.229677430 0.814576680
0.587847040 0.661860400 0.748381740
0.362831000 0.595272820 0.518764820
0.111899270 0.589639270 0.208946220
0.334676900 0.178479590 0.540733880
0.084366840 0.177256170 0.215956870
0.364241720 0.588768030 0.047508140
0.127055240 0.603406870 0.776665480
0.334469460 0.177413660 0.041105420
0.084645640 0.179488310 0.714094340
0.870514010 0.591427820 0.535756620
0.616407470 0.590854880 0.210757890
0.834409190 0.178296390 0.540950400
0.584649120 0.177620980 0.215804290
0.860780090 0.589795860 0.045045140
0.594217980 0.596426430 0.746439640
0.834569010 0.177402600 0.040901100
0.584636160 0.178780980 0.714463890
0.011173060 0.593631060 0.149407280
0.933543550 0.175072930 0.601167360
0.183300670 0.173689860 0.155798580
0.263347690 0.594256230 0.106287470
0.090807680 0.623570540 0.703326650
0.933537050 0.173806120 0.101019440
0.184116270 0.175723650 0.654302660
0.941190610 0.623200640 0.520917050
0.513879220 0.595050640 0.152751970
0.433831920 0.174790630 0.600740490
0.683640070 0.174057670 0.155676220
0.761032890 0.594744610 0.105464590
0.433477080 0.173912370 0.101229820
0.683925860 0.175281730 0.654418630
0.431139830 0.754416230 0.661805240
0.434874060 0.688280790 0.653607030
0.782343670 0.680404060 0.716136390
0.274768490 0.681601210 0.384397910
0.552689090 0.677994610 0.889183300
0.139743700 0.662167410 0.573571970
0.436193250 0.792285960 0.658834130
0.561293530 0.674630860 0.464098920
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)
0.84947451 0.30762728 0.06290896
0.84980953 0.38518343 0.44462850
0.09955336 0.30742182 0.19298074
0.09997610 0.38348786 0.31844985
0.86015786 0.54171792 0.43877817
0.10553313 0.53840169 0.30629751
0.85147979 0.45862785 0.06571964
0.84556286 0.22971524 0.44227178
0.10075617 0.45888495 0.19463525
0.09547888 0.22896119 0.31382730
0.35450329 0.66220377 0.51614766
0.84969538 0.30795176 0.56498155
0.85037236 0.38415147 0.93851281
0.09993221 0.30923792 0.69412059
0.10043392 0.38783344 0.81187153
0.85049156 0.53745086 0.95115200
0.10226773 0.54304859 0.82353472
0.85086971 0.46410665 0.56176778
0.84564762 0.22897230 0.94266777
0.10055623 0.46684356 0.69196114
0.09588767 0.23019096 0.81475909
0.34916414 0.30753599 0.06278194
0.34944326 0.38627716 0.44507745
0.59904490 0.30778356 0.19299205
0.59949328 0.38388370 0.31870232
0.35771232 0.54245244 0.43472238
0.61074193 0.53924894 0.30747478
0.35191284 0.45825633 0.06787567
0.34542848 0.22992044 0.44212533
0.60342113 0.45938365 0.19487822
0.59549595 0.22925726 0.31389378
0.34914485 0.30854696 0.56404932
0.34984372 0.38414384 0.93935546
0.59895021 0.30842541 0.69354940
0.59965498 0.38653677 0.81235221
0.35167883 0.53652952 0.95361234
0.59890161 0.54075338 0.82180123
0.35021728 0.46525236 0.56154861
0.34576425 0.22893856 0.94279274
0.59999615 0.46484925 0.69169611
0.59552733 0.22967743 0.81457668
0.58784704 0.66186040 0.74838174
0.36283100 0.59527282 0.51876482
0.11189927 0.58963927 0.20894622
0.33467690 0.17847959 0.54073388
0.08436684 0.17725617 0.21595687
0.36424172 0.58876803 0.04750814
0.12705524 0.60340687 0.77666548
0.33446946 0.17741366 0.04110542
0.08464564 0.17948831 0.71409434
0.87051401 0.59142782 0.53575662
0.61640747 0.59085488 0.21075789
0.83440919 0.17829639 0.54095040
0.58464912 0.17762098 0.21580429
0.86078009 0.58979586 0.04504514
0.59421798 0.59642643 0.74643964
0.83456901 0.17740260 0.04090110
0.58463616 0.17878098 0.71446389
0.01117306 0.59363106 0.14940728
0.93354355 0.17507293 0.60116736
0.18330067 0.17368986 0.15579858
0.26334769 0.59425623 0.10628747
0.09080768 0.62357054 0.70332665
0.93353705 0.17380612 0.10101944
0.18411627 0.17572365 0.65430266
0.94119061 0.62320064 0.52091705
0.51387922 0.59505064 0.15275197
0.43383192 0.17479063 0.60074049
0.68364007 0.17405767 0.15567622
0.76103289 0.59474461 0.10546459
0.43347708 0.17391237 0.10122982
0.68392586 0.17528173 0.65441863
0.43113983 0.75441623 0.66180524
0.43487406 0.68828079 0.65360703
0.78234367 0.68040406 0.71613639
0.27476849 0.68160121 0.38439791
0.55268909 0.67799461 0.88918330
0.13974370 0.66216741 0.57357197
0.43619325 0.79228596 0.65883413
0.56129353 0.67463086 0.46409892
position of ions in cartesian coordinates (Angst):
6.50960812 7.79103002 0.68176076
6.51217541 9.75523258 4.81855466
0.76288735 7.78582650 2.09138245
0.76612685 9.71229024 3.45112382
6.59147570 13.71965639 4.75515311
0.80871093 13.63566888 3.31942575
6.52497478 11.61530065 0.71222083
6.47963275 5.81781411 4.79301427
0.77210461 11.62181202 2.10931281
0.73166421 5.79871689 3.40102805
2.71659416 16.77110512 5.59362639
6.51130067 7.79924786 6.12285195
6.51648843 9.72909696 10.17090734
0.76579052 7.83182141 7.52236531
0.76963517 9.82234727 8.79846286
6.51740187 13.61158797 10.30788152
0.78368784 13.75335720 8.92485988
6.52029967 11.75405784 6.08802349
6.48028228 5.79899826 10.21593572
0.77057245 11.82337337 7.49896278
0.73479680 5.82986229 8.82975610
2.67567972 7.78871799 0.68038421
2.67781865 9.78293261 4.82342005
4.59054097 7.79498800 2.09150502
4.59397695 9.72231536 3.45385990
2.74118528 13.73825899 4.71119946
4.68017648 13.65712650 3.33218413
2.69674328 11.60589146 0.73558628
2.64705299 5.82301105 4.79142715
4.62407646 11.63444220 2.11194594
4.56334501 5.80621522 3.40174851
2.67553190 7.81432202 6.11274913
2.68088741 9.72890372 10.18003935
4.58981535 7.81124362 7.51617517
4.59521608 9.78950754 8.80367211
2.69495004 13.58825393 10.33454487
4.58944293 13.69522825 8.90607360
2.68375004 11.78307432 6.08564829
2.64962602 5.79814376 10.21729005
4.59783050 11.77286508 7.49609059
4.56358548 5.81685653 8.82777927
4.50473065 16.76240886 8.11040750
2.78041024 15.07599849 5.62198923
0.85749530 14.93332208 2.26440451
2.56466255 4.52020979 5.86007365
0.64651153 4.48922521 2.34038075
2.79122072 14.91125688 0.51485807
0.97363701 15.28200307 8.41692574
2.56307292 4.49321384 0.44547012
0.64864800 4.54575684 7.73882603
6.67083591 14.97861925 5.80613379
4.72359208 14.96410886 2.28403805
6.39416106 4.51557003 5.86242013
4.48022467 4.49846446 2.33872720
6.59624391 14.93728791 0.48816589
4.55355180 15.10521505 8.08936045
6.39538578 4.49293373 0.44325585
4.48012536 4.52784286 7.74283094
0.08562028 15.03441895 1.61916554
7.15383758 4.43393204 6.51500698
1.40465136 4.39890413 1.68842972
2.01805968 15.05025213 1.15186495
0.69586833 15.79267221 7.62213377
7.15378777 4.40184856 1.09477394
1.41090139 4.45041230 7.09084805
7.21243776 15.78330405 5.64531351
3.93790785 15.07037152 1.65541281
3.32449739 4.42678245 6.51038088
5.23880222 4.40821936 1.68710367
5.83187114 15.06262094 1.14294718
3.32177821 4.40453947 1.09705388
5.24099226 4.43922015 7.09210484
3.30386763 19.10649632 7.17215546
3.33248341 17.43153694 7.08330932
5.99517778 17.23204930 7.76095625
2.10557842 17.26236856 4.16582009
4.23531177 17.17102709 9.63631061
1.07086995 16.77018426 6.21594857
3.34259249 20.06559268 7.13995676
4.30124845 17.08583609 5.02956066
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2353
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101971E+04 (-0.1160269E+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 = 23796.77739771
-Hartree energ DENC = -37972.69152920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05743530
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01476818
eigenvalues EBANDS = -532.27428661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.97113827 eV
energy without entropy = 2101.95637009 energy(sigma->0) = 2101.96621555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2243989E+04 (-0.2153838E+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 = 23796.77739771
-Hartree energ DENC = -37972.69152920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05743530
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01986479
eigenvalues EBANDS = -2776.26873293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.01821143 eV
energy without entropy = -142.03807622 energy(sigma->0) = -142.02483302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3242001E+03 (-0.3208884E+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 = 23796.77739771
-Hartree energ DENC = -37972.69152920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05743530
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02341544
eigenvalues EBANDS = -3100.42557306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.21833179 eV
energy without entropy = -466.19491635 energy(sigma->0) = -466.21052665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1282492E+02 (-0.1277327E+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 = 23796.77739771
-Hartree energ DENC = -37972.69152920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05743530
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02620340
eigenvalues EBANDS = -3113.24770493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.04325162 eV
energy without entropy = -479.01704822 energy(sigma->0) = -479.03451716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4535868E+00 (-0.4533756E+00)
number of electron 326.0000286 magnetization
augmentation part 12.2174424 magnetization
Broyden mixing:
rms(total) = 0.42685E+01 rms(broyden)= 0.42651E+01
rms(prec ) = 0.44551E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -37972.69152920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05743530
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02629068
eigenvalues EBANDS = -3113.70120448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.49683845 eV
energy without entropy = -479.47054777 energy(sigma->0) = -479.48807489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3201111E+02 (-0.1434276E+02)
number of electron 326.0000251 magnetization
augmentation part 9.4392783 magnetization
Broyden mixing:
rms(total) = 0.27073E+01 rms(broyden)= 0.27054E+01
rms(prec ) = 0.27668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38379.41980248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37259114
PAW double counting = 19879.45646920 -19210.49805309
entropy T*S EENTRO = 0.01201900
eigenvalues EBANDS = -2695.06822822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.48573253 eV
energy without entropy = -447.49775153 energy(sigma->0) = -447.48973886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1030991E+01 (-0.6325015E+01)
number of electron 326.0000260 magnetization
augmentation part 9.1185582 magnetization
Broyden mixing:
rms(total) = 0.13681E+01 rms(broyden)= 0.13664E+01
rms(prec ) = 0.14376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9933
1.1956 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38432.75577704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37445875
PAW double counting = 26813.76314792 -26144.82599635
entropy T*S EENTRO = -0.01621273
eigenvalues EBANDS = -2646.71561568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.51672322 eV
energy without entropy = -448.50051049 energy(sigma->0) = -448.51131898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) : 0.1758643E+01 (-0.8624239E+00)
number of electron 326.0000251 magnetization
augmentation part 9.0192452 magnetization
Broyden mixing:
rms(total) = 0.10013E+01 rms(broyden)= 0.99885E+00
rms(prec ) = 0.10808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
1.2799 1.2799 0.4950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38440.26976508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.95649368
PAW double counting = 30743.96129062 -30074.63747981
entropy T*S EENTRO = 0.01370762
eigenvalues EBANDS = -2640.44159927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.75808033 eV
energy without entropy = -446.77178795 energy(sigma->0) = -446.76264953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1589964E+00 (-0.1667635E+01)
number of electron 326.0000264 magnetization
augmentation part 9.4210957 magnetization
Broyden mixing:
rms(total) = 0.55190E+00 rms(broyden)= 0.54774E+00
rms(prec ) = 0.63883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
2.2093 0.9615 0.9615 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38456.99858228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.25977306
PAW double counting = 32779.85316267 -32110.34642468
entropy T*S EENTRO = -0.01444336
eigenvalues EBANDS = -2625.01184125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.59908392 eV
energy without entropy = -446.58464056 energy(sigma->0) = -446.59426947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.6571739E+00 (-0.8457271E-01)
number of electron 326.0000250 magnetization
augmentation part 9.1385291 magnetization
Broyden mixing:
rms(total) = 0.48672E+00 rms(broyden)= 0.48324E+00
rms(prec ) = 0.54512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0902
2.2685 1.0440 1.0440 0.7323 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38487.45381844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30636534
PAW double counting = 34856.04721190 -34186.77114589
entropy T*S EENTRO = -0.02039238
eigenvalues EBANDS = -2596.70940248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94191002 eV
energy without entropy = -445.92151765 energy(sigma->0) = -445.93511257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5556726E-01 (-0.2891899E+00)
number of electron 326.0000263 magnetization
augmentation part 9.3284628 magnetization
Broyden mixing:
rms(total) = 0.41541E+00 rms(broyden)= 0.41154E+00
rms(prec ) = 0.48077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
2.2980 1.3356 0.9528 0.9528 0.5150 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38492.72270132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64707950
PAW double counting = 34918.47375571 -34249.11404317
entropy T*S EENTRO = -0.01836921
eigenvalues EBANDS = -2591.81133619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88634276 eV
energy without entropy = -445.86797355 energy(sigma->0) = -445.88021969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8050603E-01 (-0.1607356E+00)
number of electron 326.0000253 magnetization
augmentation part 9.1481271 magnetization
Broyden mixing:
rms(total) = 0.25128E+00 rms(broyden)= 0.24803E+00
rms(prec ) = 0.28018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0940
2.0348 2.0348 0.9092 0.9092 0.9600 0.5063 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38491.34355591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83331432
PAW double counting = 34911.98140103 -34242.60108971
entropy T*S EENTRO = -0.05020569
eigenvalues EBANDS = -2593.28497269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80583673 eV
energy without entropy = -445.75563104 energy(sigma->0) = -445.78910150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2511659E-01 (-0.9549509E-01)
number of electron 326.0000261 magnetization
augmentation part 9.3023167 magnetization
Broyden mixing:
rms(total) = 0.29618E+00 rms(broyden)= 0.29432E+00
rms(prec ) = 0.34258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
2.4182 2.4182 0.9186 0.9186 0.8525 0.8525 0.4527 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38490.58562499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71701559
PAW double counting = 34700.48847698 -34031.00070057
entropy T*S EENTRO = -0.05460348
eigenvalues EBANDS = -2594.05478878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83095332 eV
energy without entropy = -445.77634984 energy(sigma->0) = -445.81275216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5166444E-01 (-0.3659218E-01)
number of electron 326.0000256 magnetization
augmentation part 9.2104894 magnetization
Broyden mixing:
rms(total) = 0.54577E-01 rms(broyden)= 0.50182E-01
rms(prec ) = 0.57193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
2.6403 2.5124 1.2005 0.8556 0.8556 0.8903 0.8903 0.4437 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.97884222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81816012
PAW double counting = 34605.36961179 -33935.86031249
entropy T*S EENTRO = -0.07702088
eigenvalues EBANDS = -2594.71015712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77928888 eV
energy without entropy = -445.70226799 energy(sigma->0) = -445.75361525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9110822E-02 (-0.1490330E-02)
number of electron 326.0000255 magnetization
augmentation part 9.2133593 magnetization
Broyden mixing:
rms(total) = 0.62075E-01 rms(broyden)= 0.61866E-01
rms(prec ) = 0.70685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.7442 2.4880 1.2352 0.9307 0.9307 0.7931 0.7931 0.7691 0.4509 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.72777496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85242414
PAW double counting = 34565.53323957 -33895.99903473
entropy T*S EENTRO = -0.07597266
eigenvalues EBANDS = -2595.03055298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78839970 eV
energy without entropy = -445.71242704 energy(sigma->0) = -445.76307548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1055609E-02 (-0.5346458E-03)
number of electron 326.0000256 magnetization
augmentation part 9.2232858 magnetization
Broyden mixing:
rms(total) = 0.25086E-01 rms(broyden)= 0.25015E-01
rms(prec ) = 0.29036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.9200 2.3981 1.3688 0.9979 0.9979 0.8913 0.7448 0.7448 0.6735 0.4457
0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38490.10044103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88122119
PAW double counting = 34555.50380985 -33885.97072732
entropy T*S EENTRO = -0.07867686
eigenvalues EBANDS = -2594.68180183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78734409 eV
energy without entropy = -445.70866723 energy(sigma->0) = -445.76111847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1607155E-02 (-0.2119137E-03)
number of electron 326.0000256 magnetization
augmentation part 9.2274784 magnetization
Broyden mixing:
rms(total) = 0.92728E-02 rms(broyden)= 0.89175E-02
rms(prec ) = 0.11949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
2.9722 2.2545 2.2545 0.9100 0.9100 0.9235 0.9235 0.8128 0.8128 0.2886
0.4472 0.5827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38490.37238821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90926774
PAW double counting = 34554.75701623 -33885.22776694
entropy T*S EENTRO = -0.08028373
eigenvalues EBANDS = -2594.43406825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78895125 eV
energy without entropy = -445.70866752 energy(sigma->0) = -445.76219000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2553644E-02 (-0.4009185E-04)
number of electron 326.0000257 magnetization
augmentation part 9.2287502 magnetization
Broyden mixing:
rms(total) = 0.13522E-01 rms(broyden)= 0.13488E-01
rms(prec ) = 0.16309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
3.2117 2.5665 2.2967 0.9827 0.9827 1.0840 1.0840 0.7999 0.7999 0.8109
0.2886 0.4474 0.5938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38490.30753879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92085671
PAW double counting = 34558.65168178 -33889.12883160
entropy T*S EENTRO = -0.08063455
eigenvalues EBANDS = -2594.50631035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79150489 eV
energy without entropy = -445.71087034 energy(sigma->0) = -445.76462671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2524401E-02 (-0.7238252E-04)
number of electron 326.0000257 magnetization
augmentation part 9.2324913 magnetization
Broyden mixing:
rms(total) = 0.22401E-01 rms(broyden)= 0.22383E-01
rms(prec ) = 0.26196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
3.4025 2.4306 2.4306 1.1890 1.1890 0.9676 0.9676 0.8067 0.8067 0.9010
0.2886 0.4474 0.6652 0.6253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.80254274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90705934
PAW double counting = 34543.79242262 -33874.26961415
entropy T*S EENTRO = -0.08083914
eigenvalues EBANDS = -2594.99978714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79402929 eV
energy without entropy = -445.71319015 energy(sigma->0) = -445.76708291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1203982E-02 (-0.9601872E-04)
number of electron 326.0000256 magnetization
augmentation part 9.2216001 magnetization
Broyden mixing:
rms(total) = 0.20032E-01 rms(broyden)= 0.19775E-01
rms(prec ) = 0.22765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
3.9273 2.6270 2.1098 2.1098 0.9972 0.9972 1.0344 1.0344 0.7977 0.7977
0.8296 0.7764 0.2886 0.4472 0.6013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.60611346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91318588
PAW double counting = 34549.57689788 -33880.05540721
entropy T*S EENTRO = -0.07887572
eigenvalues EBANDS = -2595.20419256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79523327 eV
energy without entropy = -445.71635756 energy(sigma->0) = -445.76894137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9576142E-03 (-0.4659144E-04)
number of electron 326.0000256 magnetization
augmentation part 9.2294206 magnetization
Broyden mixing:
rms(total) = 0.73306E-02 rms(broyden)= 0.71782E-02
rms(prec ) = 0.84306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
4.2195 2.9211 2.4842 1.5638 1.2462 1.2462 0.9726 0.9726 0.9151 0.9151
0.8107 0.8107 0.2886 0.4472 0.6266 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.34965025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90342367
PAW double counting = 34548.56025244 -33879.03431921
entropy T*S EENTRO = -0.08019699
eigenvalues EBANDS = -2595.45497246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79619089 eV
energy without entropy = -445.71599390 energy(sigma->0) = -445.76945856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4881369E-03 (-0.1752479E-04)
number of electron 326.0000256 magnetization
augmentation part 9.2263723 magnetization
Broyden mixing:
rms(total) = 0.23493E-02 rms(broyden)= 0.23084E-02
rms(prec ) = 0.26998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
5.4397 3.0401 2.4900 1.6624 1.6624 0.9442 0.9442 1.0428 0.9690 0.9690
0.7898 0.7898 0.2886 0.4471 0.7193 0.6176 0.5964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.40440450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91355022
PAW double counting = 34557.14148727 -33887.61800905
entropy T*S EENTRO = -0.07984848
eigenvalues EBANDS = -2595.40872641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79667902 eV
energy without entropy = -445.71683054 energy(sigma->0) = -445.77006286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2794669E-03 (-0.8779396E-05)
number of electron 326.0000256 magnetization
augmentation part 9.2265842 magnetization
Broyden mixing:
rms(total) = 0.32381E-02 rms(broyden)= 0.32263E-02
rms(prec ) = 0.35848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
5.9995 3.1929 2.3925 2.0523 1.0608 1.0608 1.1290 1.1290 0.2886 0.9432
0.9432 0.8280 0.8280 0.4471 0.7478 0.7478 0.6295 0.6295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.35640002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91370876
PAW double counting = 34558.22760935 -33888.70497115
entropy T*S EENTRO = -0.08007270
eigenvalues EBANDS = -2595.45610466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79695849 eV
energy without entropy = -445.71688580 energy(sigma->0) = -445.77026759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1103967E-03 (-0.4784660E-05)
number of electron 326.0000256 magnetization
augmentation part 9.2260824 magnetization
Broyden mixing:
rms(total) = 0.21123E-02 rms(broyden)= 0.20867E-02
rms(prec ) = 0.24474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4266
6.7005 3.1169 2.4184 1.8607 1.8607 1.0647 1.0647 0.9449 0.9449 1.0321
1.0321 0.2886 0.7895 0.7895 0.7780 0.7780 0.4471 0.5968 0.5968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.21729574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90732797
PAW double counting = 34555.41404992 -33885.89015878
entropy T*S EENTRO = -0.07984325
eigenvalues EBANDS = -2595.59042092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79706889 eV
energy without entropy = -445.71722564 energy(sigma->0) = -445.77045447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.6389221E-04 (-0.1649508E-05)
number of electron 326.0000256 magnetization
augmentation part 9.2263306 magnetization
Broyden mixing:
rms(total) = 0.13311E-02 rms(broyden)= 0.13309E-02
rms(prec ) = 0.15435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
6.9814 3.0297 2.3763 2.3763 1.4216 1.4216 1.0636 1.0636 0.9469 0.9469
1.0017 1.0017 0.8002 0.8002 0.2886 0.4471 0.7498 0.7287 0.6142 0.6142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.20961210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90799515
PAW double counting = 34554.53047883 -33885.00696313
entropy T*S EENTRO = -0.07988124
eigenvalues EBANDS = -2595.59842222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79713278 eV
energy without entropy = -445.71725154 energy(sigma->0) = -445.77050570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6682785E-04 (-0.5355482E-06)
number of electron 326.0000256 magnetization
augmentation part 9.2261944 magnetization
Broyden mixing:
rms(total) = 0.21842E-02 rms(broyden)= 0.21830E-02
rms(prec ) = 0.25177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
7.4077 3.1406 2.5613 2.5613 1.5268 1.5268 1.0544 1.0544 0.9536 0.9536
1.1216 0.9844 0.9844 0.2886 0.7975 0.7975 0.4471 0.7568 0.7568 0.6022
0.6022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.16742782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90700919
PAW double counting = 34554.11625115 -33884.59199577
entropy T*S EENTRO = -0.07983038
eigenvalues EBANDS = -2595.64047789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79719961 eV
energy without entropy = -445.71736923 energy(sigma->0) = -445.77058948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3635958E-04 (-0.3211782E-06)
number of electron 326.0000256 magnetization
augmentation part 9.2267830 magnetization
Broyden mixing:
rms(total) = 0.34492E-03 rms(broyden)= 0.31172E-03
rms(prec ) = 0.34797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
7.5852 2.9933 2.9933 2.5617 1.7511 1.7511 1.1188 1.1188 0.9707 0.9707
0.2886 1.0329 1.0329 0.8882 0.8882 0.8013 0.8013 0.4471 0.7798 0.7798
0.6023 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.15090677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90671908
PAW double counting = 34554.05555913 -33884.53094582
entropy T*S EENTRO = -0.07992893
eigenvalues EBANDS = -2595.65700458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79723597 eV
energy without entropy = -445.71730704 energy(sigma->0) = -445.77059299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2079758E-04 (-0.2627102E-06)
number of electron 326.0000256 magnetization
augmentation part 9.2269701 magnetization
Broyden mixing:
rms(total) = 0.55684E-03 rms(broyden)= 0.55048E-03
rms(prec ) = 0.62817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
7.6888 3.4182 2.9111 2.4244 1.9062 1.1745 1.1745 1.3642 1.0462 1.0462
0.9520 0.9520 0.2886 1.0212 1.0212 0.9842 0.7948 0.7948 0.4471 0.7684
0.7684 0.6023 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.14441695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90705531
PAW double counting = 34554.09762095 -33884.57310974
entropy T*S EENTRO = -0.07996523
eigenvalues EBANDS = -2595.66371303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79725677 eV
energy without entropy = -445.71729153 energy(sigma->0) = -445.77060169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.9377934E-05 (-0.8332395E-07)
number of electron 326.0000256 magnetization
augmentation part 9.2269701 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23796.77739771
-Hartree energ DENC = -38489.13931986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90733982
PAW double counting = 34554.46927513 -33884.94506605
entropy T*S EENTRO = -0.07994388
eigenvalues EBANDS = -2595.66882323
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79726614 eV
energy without entropy = -445.71732226 energy(sigma->0) = -445.77061818
--------------------------------------------------------------------------------------------------------
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 -89.9226 2 -89.9308 3 -89.9169 4 -89.9057 5 -90.0849
6 -90.1027 7 -89.7882 8 -90.2615 9 -89.7924 10 -90.2526
11 -89.8413 12 -89.8806 13 -89.9169 14 -89.9027 15 -89.9865
16 -90.1249 17 -90.0945 18 -89.9118 19 -90.2523 20 -89.9480
21 -90.2654 22 -89.9140 23 -89.9473 24 -89.9214 25 -89.9043
26 -90.0406 27 -90.1230 28 -89.7683 29 -90.2659 30 -89.7956
31 -90.2543 32 -89.8915 33 -89.9195 34 -89.8932 35 -89.9687
36 -90.0821 37 -90.2035 38 -89.9109 39 -90.2456 40 -89.9473
41 -90.2614 42 -90.1149 43 -76.1015 44 -76.8106 45 -77.0375
46 -77.0355 47 -76.7598 48 -76.3135 49 -77.0336 50 -77.0411
51 -76.4304 52 -76.8130 53 -77.0267 54 -77.0352 55 -76.8041
56 -76.5044 57 -77.0391 58 -77.0307 59 -39.9803 60 -40.3437
61 -40.3702 62 -39.9259 63 -39.7369 64 -40.3733 65 -40.3474
66 -40.0196 67 -39.9571 68 -40.3548 69 -40.3694 70 -39.9161
71 -40.3686 72 -40.3396 73 -37.8614 74 -68.0867 75 -80.2817
76 -79.3857 77 -80.3008 78 -79.5211 79 -77.9190 80 -79.2239
E-fermi : -0.9413 XC(G=0): -5.5335 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7000 2.00000
2 -24.2047 2.00000
3 -23.9483 2.00000
4 -23.2303 2.00000
5 -22.8748 2.00000
6 -22.2658 2.00000
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25 -11.7307 2.00000
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32 -10.4653 2.00000
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34 -10.3486 2.00000
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39 -10.1000 2.00000
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133 -3.3518 2.00000
134 -3.2874 2.00000
135 -3.2351 2.00000
136 -3.2061 2.00000
137 -2.9252 2.00000
138 -2.6754 2.00000
139 -2.6606 2.00000
140 -2.6022 2.00000
141 -2.4972 2.00000
142 -2.4035 2.00000
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144 -2.3808 2.00000
145 -2.3557 2.00000
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149 -2.2470 2.00000
150 -2.1580 2.00000
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152 -2.0944 2.00000
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155 -2.0138 2.00000
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157 -1.8337 2.00000
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160 -1.5045 2.00050
161 -1.0990 1.97394
162 -0.9884 1.38657
163 -0.9488 1.06358
164 -0.6553 -0.06124
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166 0.5701 -0.00000
167 0.5781 -0.00000
168 0.6370 -0.00000
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175 0.9913 -0.00000
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177 1.1578 -0.00000
178 1.3021 -0.00000
179 1.5447 -0.00000
180 1.5569 -0.00000
181 1.6459 -0.00000
182 1.6615 -0.00000
183 2.0043 -0.00000
184 2.0150 -0.00000
185 2.0712 -0.00000
186 2.1519 -0.00000
187 2.2147 -0.00000
188 2.2450 -0.00000
189 2.3415 -0.00000
190 2.3732 -0.00000
191 2.4005 -0.00000
192 2.4244 -0.00000
193 2.4714 -0.00000
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195 2.5494 -0.00000
196 2.7418 -0.00000
197 2.7480 -0.00000
198 2.7835 -0.00000
199 2.9279 -0.00000
200 3.0329 -0.00000
201 3.0961 -0.00000
202 3.1163 -0.00000
203 3.1265 -0.00000
204 3.1546 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2038 2.00000
3 -23.9480 2.00000
4 -23.2312 2.00000
5 -22.8728 2.00000
6 -22.2648 2.00000
7 -21.6181 2.00000
8 -21.6156 2.00000
9 -21.5846 2.00000
10 -21.5826 2.00000
11 -21.4778 2.00000
12 -21.4480 2.00000
13 -20.9254 2.00000
14 -20.9236 2.00000
15 -20.8866 2.00000
16 -20.8834 2.00000
17 -20.6942 2.00000
18 -20.6302 2.00000
19 -20.6229 2.00000
20 -20.5128 2.00000
21 -20.4769 2.00000
22 -20.0749 2.00000
23 -14.8809 2.00000
24 -11.8915 2.00000
25 -11.8903 2.00000
26 -11.2511 2.00000
27 -11.2396 2.00000
28 -11.0063 2.00000
29 -11.0015 2.00000
30 -10.8875 2.00000
31 -10.8820 2.00000
32 -10.7094 2.00000
33 -10.6841 2.00000
34 -10.5649 2.00000
35 -10.5392 2.00000
36 -10.3584 2.00000
37 -10.3501 2.00000
38 -10.3222 2.00000
39 -10.3059 2.00000
40 -9.7564 2.00000
41 -9.7310 2.00000
42 -9.6271 2.00000
43 -9.6129 2.00000
44 -9.5670 2.00000
45 -9.4612 2.00000
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47 -9.4071 2.00000
48 -9.3281 2.00000
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50 -8.7244 2.00000
51 -8.6928 2.00000
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140 -3.0966 2.00000
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142 -2.9789 2.00000
143 -2.9305 2.00000
144 -2.8990 2.00000
145 -2.6185 2.00000
146 -2.5692 2.00000
147 -2.3971 2.00000
148 -2.3955 2.00000
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150 -2.2753 2.00000
151 -2.2077 2.00000
152 -2.2002 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -23.9478 2.00000
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160 -1.3153 2.02379
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
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 29948.24385-35753.12326 29601.59101 120.49961 4.96504 68.80220
Hartree 34356.16567-29384.83375 33517.75803 47.52699 32.15422 51.59356
E(xc) -1328.02709 -1329.67589 -1327.40731 0.31913 -0.20657 -0.07927
Local -68562.44105 60873.32308-67342.47842 -164.95350 -48.00254 -123.50654
n-local 889.50557 907.07853 907.87421 -0.55478 0.24187 3.53605
augment -22.46037 -20.71729 -23.94448 -0.56215 0.65425 0.57843
Kinetic 4566.43754 4544.40261 4504.00027 -3.65191 9.99931 -1.94239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0192171 -18.9893051 -18.0500398 -1.3766141 -0.1944187 -1.0179571
in kB -6.1086963 -14.4652397 -13.7497477 -1.0486457 -0.1480998 -0.7754362
external PRESSURE = -11.4412279 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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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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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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-.413E+02 0.110E+03 0.303E+02 0.466E+02 -.111E+03 -.349E+02 -.529E+01 0.899E+00 0.464E+01 0.641E-05 0.193E-03 0.164E-04
-.235E+02 -.128E+03 0.308E+02 0.279E+02 0.135E+03 -.319E+02 -.432E+01 -.667E+01 0.107E+01 -.747E-05 -.256E-03 0.118E-04
0.383E+02 -.835E+02 0.291E+02 -.435E+02 0.845E+02 -.334E+02 0.521E+01 -.979E+00 0.428E+01 -.856E-04 -.260E-03 -.733E-04
-.414E+02 0.111E+03 -.309E+02 0.467E+02 -.112E+03 0.356E+02 -.530E+01 0.891E+00 -.468E+01 0.193E-04 0.189E-03 -.537E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.871E+00 0.470E+01 0.167E-04 0.377E-04 -.268E-04
0.333E+02 -.865E+02 -.311E+02 -.382E+02 0.876E+02 0.355E+02 0.494E+01 -.109E+01 -.434E+01 -.290E-04 -.280E-03 -.157E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.859E+00 -.470E+01 0.432E-04 0.341E-04 0.497E-04
-.412E+02 0.110E+03 0.305E+02 0.465E+02 -.111E+03 -.351E+02 -.528E+01 0.853E+00 0.466E+01 0.141E-04 0.193E-03 0.477E-05
0.907E+01 -.485E+02 -.115E+02 -.946E+01 0.403E+02 0.117E+02 0.336E+00 0.760E+01 -.276E+00 -.288E-04 0.485E-03 0.205E-04
0.506E+02 -.581E+03 -.862E+02 -.575E+02 0.594E+03 0.873E+02 0.691E+01 -.132E+02 -.993E+00 -.172E-03 -.593E-04 -.333E-03
-.217E+03 -.811E+03 -.514E+02 0.260E+03 0.826E+03 0.406E+02 -.433E+02 -.153E+02 0.108E+02 0.156E-02 -.850E-03 0.257E-03
0.118E+03 -.837E+03 0.343E+03 -.134E+03 0.851E+03 -.381E+03 0.160E+02 -.145E+02 0.383E+02 -.527E-03 -.104E-02 -.270E-03
0.322E+02 -.800E+03 -.319E+03 -.406E+02 0.814E+03 0.363E+03 0.838E+01 -.134E+02 -.445E+02 0.460E-03 -.118E-02 0.866E-03
0.199E+03 -.731E+03 -.235E+02 -.224E+03 0.738E+03 0.315E+02 0.249E+02 -.687E+01 -.804E+01 -.164E-02 -.130E-02 -.519E-03
0.113E+02 -.817E+03 -.239E+02 -.936E+01 0.866E+03 0.221E+02 -.195E+01 -.485E+02 0.184E+01 -.798E-04 0.127E-02 0.970E-04
-.242E+03 -.758E+03 0.235E+03 0.274E+03 0.767E+03 -.247E+03 -.322E+02 -.892E+01 0.122E+02 0.799E-03 -.134E-02 -.171E-02
-----------------------------------------------------------------------------------------------
-.581E+02 0.665E+02 0.334E+02 -.568E-13 0.205E-11 0.000E+00 0.581E+02 -.665E+02 -.333E+02 0.378E-03 -.230E-01 -.207E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50961 7.79103 0.68176 -0.003988 0.017657 0.011045
6.51218 9.75523 4.81855 -0.001406 0.008373 -0.002232
0.76289 7.78583 2.09138 -0.009720 0.018089 0.002156
0.76613 9.71229 3.45112 -0.023742 -0.002062 0.012610
6.59148 13.71966 4.75515 -0.015376 0.057406 0.054630
0.80871 13.63567 3.31943 0.111331 0.023573 0.015550
6.52497 11.61530 0.71222 -0.002305 -0.010521 -0.024648
6.47963 5.81781 4.79301 0.001084 -0.011717 -0.007266
0.77210 11.62181 2.10931 0.011011 -0.044061 -0.056188
0.73166 5.79872 3.40103 -0.000691 -0.000585 -0.000683
2.71659 16.77111 5.59363 -0.101222 -0.009635 -0.023874
6.51130 7.79925 6.12285 0.000196 0.008802 0.009156
6.51649 9.72910 10.17091 0.003425 0.001737 -0.014480
0.76579 7.83182 7.52237 -0.005891 -0.006241 -0.017628
0.76964 9.82235 8.79846 -0.003536 -0.015829 0.027485
6.51740 13.61159 10.30788 0.033799 0.042127 -0.026773
0.78369 13.75336 8.92486 0.027883 0.057883 -0.061148
6.52030 11.75406 6.08802 -0.005242 -0.013004 0.000410
6.48028 5.79900 10.21594 0.001872 0.003716 -0.001932
0.77057 11.82337 7.49896 -0.018077 0.005627 0.025776
0.73480 5.82986 8.82976 -0.001723 -0.004646 0.005011
2.67568 7.78872 0.68038 0.007564 0.003754 0.015376
2.67782 9.78293 4.82342 0.014821 -0.039223 -0.056791
4.59054 7.79499 2.09151 0.012437 0.016314 -0.002205
4.59398 9.72232 3.45386 0.029743 -0.008672 -0.006028
2.74119 13.73826 4.71120 0.032880 0.032220 0.078821
4.68018 13.65713 3.33218 -0.098692 0.101606 0.049522
2.69674 11.60589 0.73559 0.023362 -0.022727 0.022597
2.64705 5.82301 4.79143 0.002118 -0.012661 -0.011524
4.62408 11.63444 2.11195 -0.006799 -0.001859 0.015100
4.56335 5.80622 3.40175 0.001683 0.006547 -0.003044
2.67553 7.81432 6.11275 0.005199 -0.031653 0.035082
2.68089 9.72890 10.18004 0.011653 0.014652 -0.020395
4.58982 7.81124 7.51618 0.009265 0.011873 -0.002182
4.59522 9.78951 8.80367 0.015008 -0.006954 0.025257
2.69495 13.58825 10.33454 -0.008463 0.031826 0.009589
4.58944 13.69523 8.90607 -0.008978 0.080501 -0.036959
2.68375 11.78307 6.08565 0.016012 0.063307 -0.010451
2.64963 5.79814 10.21729 0.000517 -0.016409 -0.007836
4.59783 11.77287 7.49609 0.020732 0.021905 0.016209
4.56359 5.81686 8.82778 0.003872 -0.005829 0.002217
4.50473 16.76241 8.11041 -0.043536 0.077880 -0.040495
2.78041 15.07600 5.62199 0.016971 -0.139599 -0.174636
0.85750 14.93332 2.26440 -0.031175 -0.002676 0.004692
2.56466 4.52021 5.86007 -0.010748 0.015764 0.002644
0.64651 4.48923 2.34038 -0.000765 0.010489 0.013457
2.79122 14.91126 0.51486 0.011687 0.000893 0.021370
0.97364 15.28200 8.41693 -0.014744 -0.180597 0.151575
2.56307 4.49321 0.44547 -0.005372 0.000556 -0.009164
0.64865 4.54576 7.73883 -0.004622 0.014142 0.009254
6.67084 14.97862 5.80613 -0.067846 -0.195606 -0.003456
4.72359 14.96411 2.28404 -0.003224 -0.038849 0.018597
6.39416 4.51557 5.86242 -0.004226 0.005794 -0.009288
4.48022 4.49846 2.33873 -0.002820 0.009058 0.013265
6.59624 14.93729 0.48817 0.011475 0.000656 -0.011910
4.55355 15.10522 8.08936 -0.002290 -0.015152 0.018448
6.39539 4.49293 0.44326 -0.000093 0.009309 -0.015618
4.48013 4.52784 7.74283 -0.002859 0.008203 0.011145
0.08562 15.03442 1.61917 -0.008135 0.024235 -0.028025
7.15384 4.43393 6.51501 0.007952 -0.004563 0.005195
1.40465 4.39890 1.68843 0.007641 -0.002075 -0.002817
2.01806 15.05025 1.15186 -0.018731 0.005329 0.011291
0.69587 15.79267 7.62213 0.143209 0.101555 -0.213564
7.15379 4.40185 1.09477 0.005180 -0.004642 0.003483
1.41090 4.45041 7.09085 0.007921 0.005553 -0.004277
7.21244 15.78330 5.64531 0.079233 0.158643 0.012049
3.93791 15.07037 1.65541 0.028106 -0.005396 -0.012487
3.32450 4.42678 6.51038 0.009370 0.010335 0.004230
5.23880 4.40822 1.68710 0.003329 -0.004866 -0.002078
5.83187 15.06262 1.14295 0.000123 0.004526 0.015840
3.32178 4.40454 1.09705 0.005465 -0.005090 0.003704
5.24099 4.43922 7.09210 0.007876 -0.004545 -0.003305
3.30387 19.10650 7.17216 -0.052610 -0.519794 -0.038844
3.33248 17.43154 7.08331 0.036733 0.033808 0.092492
5.99518 17.23205 7.76096 -0.181855 -0.001344 0.060365
2.10558 17.26237 4.16582 0.042271 0.033143 0.140761
4.23531 17.17103 9.63631 0.010551 -0.019091 -0.127072
1.07087 16.77018 6.21595 0.170095 -0.048220 0.028396
3.34259 20.06559 7.13996 0.009000 0.635177 0.038245
4.30125 17.08584 5.02956 -0.240152 -0.338152 -0.022798
-----------------------------------------------------------------------------------
total drift: 0.030778 0.015387 0.078383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7972661431 eV
energy without entropy= -445.7173222600 energy(sigma->0) = -445.77061818
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.928 0.061 1.712
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.918 0.169 1.794
6 0.714 0.917 0.154 1.785
7 0.727 0.939 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.592 0.881 0.451 1.924
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.922 0.057 1.704
15 0.724 0.918 0.060 1.702
16 0.716 0.912 0.153 1.782
17 0.707 0.911 0.179 1.797
18 0.726 0.919 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.913 0.148 1.768
22 0.724 0.925 0.057 1.707
23 0.723 0.927 0.061 1.712
24 0.725 0.923 0.056 1.704
25 0.723 0.932 0.062 1.718
26 0.705 0.917 0.182 1.803
27 0.715 0.908 0.152 1.775
28 0.727 0.942 0.060 1.728
29 0.706 0.914 0.148 1.768
30 0.727 0.936 0.059 1.722
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.917 0.154 1.787
37 0.706 0.910 0.175 1.790
38 0.727 0.918 0.055 1.700
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.914 0.149 1.769
42 0.628 0.944 0.474 2.046
43 1.241 2.956 0.005 4.203
44 1.248 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.955 0.009 4.205
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.937 0.009 4.193
56 1.238 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.932 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 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.137 0.007 0.001 0.145
74 1.014 2.053 0.006 3.074
75 1.475 3.746 0.006 5.226
76 1.474 3.748 0.005 5.227
77 1.474 3.747 0.006 5.227
78 1.471 3.740 0.003 5.213
79 1.471 3.751 0.007 5.229
80 1.478 3.714 0.004 5.196
--------------------------------------------------
tot 61.81 110.31 5.01 177.14
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 780.422
User time (sec): 778.474
System time (sec): 1.948
Elapsed time (sec): 780.572
Maximum memory used (kb): 1606188.
Average memory used (kb): N/A
Minor page faults: 180945
Major page faults: 0
Voluntary context switches: 8274