iterations/neb0_image07_iter72_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 2024.09.20 00:18:11
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 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.384 0.319- 9 2.33 2 2.35 23 2.35 3 2.36
5 0.858 0.541 0.438- 51 1.65 6 2.37 18 2.37 27 2.38
6 0.105 0.538 0.307- 44 1.68 9 2.36 5 2.37 26 2.38
7 0.852 0.459 0.064- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.346 0.662 0.517- 76 1.61 43 1.66 78 1.68 74 1.74 80 1.85
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.851 0.384 0.939- 7 2.34 15 2.36 35 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 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.36 37 2.36 7 2.36
17 0.106 0.542 0.827- 48 1.64 36 2.34 16 2.36 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.694- 15 2.38 18 2.38 38 2.38 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 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.35 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.358 0.542 0.434- 43 1.62 27 2.37 6 2.38 38 2.39
27 0.609 0.538 0.308- 52 1.68 30 2.36 26 2.37 5 2.38
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.193- 25 2.34 28 2.36 7 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.353 0.536 0.954- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.599 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 40 2.38 23 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.595 0.660 0.744- 77 1.59 75 1.60 56 1.63 74 1.71
43 0.368 0.597 0.513- 26 1.62 11 1.66
44 0.110 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.179 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.048- 62 1.01 36 1.68
48 0.142 0.600 0.764- 63 0.98 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.596 0.746- 42 1.63 37 1.65
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.051 0.620 0.721- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.935 0.623 0.515- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 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 0.756 0.661- 79 0.96
74 0.443 0.688 0.649- 42 1.71 11 1.74
75 0.789 0.679 0.715- 42 1.60
76 0.304 0.681 0.379- 11 1.61
77 0.546 0.681 0.879- 42 1.59
78 0.139 0.667 0.563- 11 1.68
79 0.429 0.794 0.666- 73 0.96
80 0.573 0.685 0.490- 11 1.85
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)
0.849229490 0.307634300 0.063185580
0.849660340 0.385253080 0.444910620
0.099285600 0.307464540 0.193220680
0.099469000 0.383618470 0.318523420
0.857805340 0.540720950 0.438396100
0.105444000 0.538122930 0.307495970
0.852333240 0.459063670 0.064358960
0.845401750 0.229643710 0.442207870
0.100574000 0.458792620 0.193906060
0.095305600 0.228954060 0.314015540
0.346333200 0.661907270 0.516863500
0.849498340 0.307917980 0.564959020
0.850560500 0.384130250 0.938702310
0.099690540 0.309035280 0.693962680
0.100140730 0.387452650 0.811789710
0.851043330 0.538067080 0.948685140
0.105588530 0.542312000 0.827069760
0.850899380 0.463806110 0.563222390
0.845459760 0.228934540 0.942670540
0.099892120 0.466665360 0.694108470
0.095680300 0.230088280 0.814806600
0.349088450 0.307429720 0.063085320
0.349417670 0.386281450 0.444797150
0.598968790 0.307797480 0.193321360
0.599848100 0.383987590 0.318594550
0.357839030 0.542006900 0.434486680
0.608902300 0.538438700 0.307671410
0.352066830 0.457954230 0.068269220
0.345301010 0.229884640 0.442028340
0.604075970 0.459031850 0.193385680
0.595362140 0.229200060 0.313999960
0.348964460 0.308459580 0.564142560
0.349508240 0.384009220 0.939338930
0.598821990 0.308267420 0.693426160
0.599749360 0.386171010 0.812667520
0.352556820 0.536251950 0.953687060
0.598839040 0.539937570 0.824112590
0.349341400 0.465279030 0.563206690
0.345509740 0.228817890 0.942771990
0.599890440 0.464523160 0.692483290
0.595334200 0.229558650 0.814671140
0.594582460 0.660077760 0.744201380
0.367523300 0.596541540 0.512778730
0.110090230 0.589825050 0.210866430
0.334553350 0.178538200 0.540942940
0.084340280 0.177237540 0.216121400
0.365354760 0.588669090 0.048396550
0.142152620 0.599903760 0.763765450
0.334334670 0.177252950 0.041035570
0.084579010 0.179290600 0.714368060
0.863472870 0.591686740 0.533238470
0.615082520 0.590588240 0.212494050
0.834385940 0.178258700 0.541043630
0.584581310 0.177517360 0.215970600
0.860404240 0.590164850 0.044749530
0.596882020 0.595571900 0.745535760
0.834515620 0.177302470 0.040803800
0.584629180 0.178615870 0.714631970
0.010614110 0.593194000 0.150172820
0.933488680 0.175087620 0.601342640
0.183168970 0.173717390 0.155839300
0.263500400 0.594150700 0.105808230
0.050775780 0.619963090 0.721214200
0.933354560 0.173797930 0.101076130
0.183952730 0.175678390 0.654409970
0.935374040 0.622894890 0.515022170
0.513721910 0.594103980 0.153059940
0.433796620 0.174911680 0.600936640
0.683428250 0.174013310 0.155687210
0.760807480 0.594426470 0.105121550
0.433270640 0.173854970 0.101269220
0.683844410 0.175238610 0.654450280
0.431393900 0.756000670 0.660840570
0.443010490 0.687681700 0.648647290
0.789465600 0.678584640 0.715282800
0.303508440 0.680982210 0.378575690
0.545615450 0.680527950 0.878783360
0.138538840 0.667067690 0.563398640
0.428607160 0.793866290 0.665653590
0.572658740 0.684774270 0.489506230
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)
0.84922949 0.30763430 0.06318558
0.84966034 0.38525308 0.44491062
0.09928560 0.30746454 0.19322068
0.09946900 0.38361847 0.31852342
0.85780534 0.54072095 0.43839610
0.10544400 0.53812293 0.30749597
0.85233324 0.45906367 0.06435896
0.84540175 0.22964371 0.44220787
0.10057400 0.45879262 0.19390606
0.09530560 0.22895406 0.31401554
0.34633320 0.66190727 0.51686350
0.84949834 0.30791798 0.56495902
0.85056050 0.38413025 0.93870231
0.09969054 0.30903528 0.69396268
0.10014073 0.38745265 0.81178971
0.85104333 0.53806708 0.94868514
0.10558853 0.54231200 0.82706976
0.85089938 0.46380611 0.56322239
0.84545976 0.22893454 0.94267054
0.09989212 0.46666536 0.69410847
0.09568030 0.23008828 0.81480660
0.34908845 0.30742972 0.06308532
0.34941767 0.38628145 0.44479715
0.59896879 0.30779748 0.19332136
0.59984810 0.38398759 0.31859455
0.35783903 0.54200690 0.43448668
0.60890230 0.53843870 0.30767141
0.35206683 0.45795423 0.06826922
0.34530101 0.22988464 0.44202834
0.60407597 0.45903185 0.19338568
0.59536214 0.22920006 0.31399996
0.34896446 0.30845958 0.56414256
0.34950824 0.38400922 0.93933893
0.59882199 0.30826742 0.69342616
0.59974936 0.38617101 0.81266752
0.35255682 0.53625195 0.95368706
0.59883904 0.53993757 0.82411259
0.34934140 0.46527903 0.56320669
0.34550974 0.22881789 0.94277199
0.59989044 0.46452316 0.69248329
0.59533420 0.22955865 0.81467114
0.59458246 0.66007776 0.74420138
0.36752330 0.59654154 0.51277873
0.11009023 0.58982505 0.21086643
0.33455335 0.17853820 0.54094294
0.08434028 0.17723754 0.21612140
0.36535476 0.58866909 0.04839655
0.14215262 0.59990376 0.76376545
0.33433467 0.17725295 0.04103557
0.08457901 0.17929060 0.71436806
0.86347287 0.59168674 0.53323847
0.61508252 0.59058824 0.21249405
0.83438594 0.17825870 0.54104363
0.58458131 0.17751736 0.21597060
0.86040424 0.59016485 0.04474953
0.59688202 0.59557190 0.74553576
0.83451562 0.17730247 0.04080380
0.58462918 0.17861587 0.71463197
0.01061411 0.59319400 0.15017282
0.93348868 0.17508762 0.60134264
0.18316897 0.17371739 0.15583930
0.26350040 0.59415070 0.10580823
0.05077578 0.61996309 0.72121420
0.93335456 0.17379793 0.10107613
0.18395273 0.17567839 0.65440997
0.93537404 0.62289489 0.51502217
0.51372191 0.59410398 0.15305994
0.43379662 0.17491168 0.60093664
0.68342825 0.17401331 0.15568721
0.76080748 0.59442647 0.10512155
0.43327064 0.17385497 0.10126922
0.68384441 0.17523861 0.65445028
0.43139390 0.75600067 0.66084057
0.44301049 0.68768170 0.64864729
0.78946560 0.67858464 0.71528280
0.30350844 0.68098221 0.37857569
0.54561545 0.68052795 0.87878336
0.13853884 0.66706769 0.56339864
0.42860716 0.79386629 0.66565359
0.57265874 0.68477427 0.48950623
position of ions in cartesian coordinates (Angst):
6.50773050 7.79120781 0.68475856
6.51103215 9.75699655 4.82161207
0.76083548 7.78690843 2.09398275
0.76224089 9.71559809 3.45192112
6.57344810 13.69440692 4.75101252
0.80802792 13.62860895 3.33241378
6.53151485 11.62633832 0.69747478
6.47839815 5.81600253 4.79232166
0.77070862 11.61947365 2.10141039
0.73033634 5.79853631 3.40306805
2.65398594 16.76359590 5.60138413
6.50979073 7.79839235 6.12260779
6.51793017 9.72855954 10.17296100
0.76393858 7.82668931 7.52065399
0.76738843 9.81270330 8.79757615
6.52163014 13.62719448 10.28114752
0.80913546 13.73470217 8.96317003
6.52052704 11.74644630 6.10378748
6.47884269 5.79804195 10.21596574
0.76548330 11.81886024 7.52223396
0.73320771 5.82726180 8.83027097
2.67509970 7.78602657 0.68367202
2.67762255 9.78304126 4.82038236
4.58995773 7.79534054 2.09507384
4.59669598 9.72494650 3.45269197
2.74215627 13.72697515 4.70864512
4.66607922 13.63660620 3.33431506
2.69792332 11.59824042 0.73985129
2.64607617 5.82210437 4.79037605
4.62909457 11.62553244 2.09577089
4.56231962 5.80476656 3.40289921
2.67414955 7.81210901 6.11375960
2.67831659 9.72549431 10.17986021
4.58883279 7.80724233 7.51483959
4.59593932 9.78024423 8.80708921
2.70167817 13.58122414 10.33535463
4.58896345 13.67456689 8.93112241
2.67703808 11.78374977 6.10361733
2.64767569 5.79508765 10.21706518
4.59702043 11.76460645 7.50462146
4.56210551 5.81384828 8.82880296
4.55634485 16.71726137 8.06510385
2.81636780 15.10813035 5.55711642
0.84363244 14.93802718 2.28521433
2.56371578 4.52169416 5.86233929
0.64630800 4.48875339 2.34216380
2.79975006 14.90875111 0.52448600
1.08932974 15.19328261 8.27712476
2.56204001 4.48914366 0.44471314
0.64813741 4.54074959 7.74179240
6.61687895 14.98517671 5.77884394
4.71343886 14.95735588 2.30285327
6.39398290 4.51461549 5.86343049
4.47970504 4.49584016 2.34052954
6.59336373 14.94663302 0.48496229
4.57396661 15.08357305 8.07956487
6.39497665 4.49039782 0.44220139
4.48007187 4.52366125 7.74465246
0.08133699 15.02334988 1.62746190
7.15341710 4.43430408 6.51690654
1.40364213 4.39960136 1.68887101
2.01922992 15.04757946 1.14667130
0.38909988 15.70130921 7.81598580
7.15238933 4.40164113 1.09538830
1.40964817 4.44926604 7.09201099
7.16786481 15.77556056 5.58142916
3.93670237 15.04639622 1.65875037
3.32422688 4.42984819 6.51250661
5.23717902 4.40709589 1.68722277
5.83014380 15.05456366 1.13922957
3.32019624 4.40308574 1.09748087
5.24036810 4.43812808 7.09244784
3.30581460 19.14662417 7.16170108
3.39483369 17.41636427 7.02955933
6.04975384 17.18597031 7.75170568
2.32581553 17.24669165 4.10272318
4.18110575 17.23518697 9.52360376
1.06163698 16.89428973 6.10569755
3.28445953 20.10561643 7.21386102
4.38834119 17.34273012 5.30490629
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2352
Maximum index for augmentation-charges 4209 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102345E+04 (-0.1160355E+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 = 23599.43946076
-Hartree energ DENC = -37774.23996621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09429083
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01333523
eigenvalues EBANDS = -533.04958631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.34488718 eV
energy without entropy = 2102.33155195 energy(sigma->0) = 2102.34044211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2242317E+04 (-0.2153029E+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 = 23599.43946076
-Hartree energ DENC = -37774.23996621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09429083
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03711720
eigenvalues EBANDS = -2775.31657572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.97255465 eV
energy without entropy = -139.93543746 energy(sigma->0) = -139.96018225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3252496E+03 (-0.3211599E+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 = 23599.43946076
-Hartree energ DENC = -37774.23996621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09429083
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02581542
eigenvalues EBANDS = -3100.57745453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.22213168 eV
energy without entropy = -465.19631627 energy(sigma->0) = -465.21352654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1271703E+02 (-0.1267204E+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 = 23599.43946076
-Hartree energ DENC = -37774.23996621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09429083
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02497143
eigenvalues EBANDS = -3113.29532562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.93915878 eV
energy without entropy = -477.91418735 energy(sigma->0) = -477.93083497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4693535E+00 (-0.4691086E+00)
number of electron 326.0000074 magnetization
augmentation part 12.2300765 magnetization
Broyden mixing:
rms(total) = 0.42905E+01 rms(broyden)= 0.42871E+01
rms(prec ) = 0.44838E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -37774.23996621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09429083
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02502172
eigenvalues EBANDS = -3113.76462887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.40851232 eV
energy without entropy = -478.38349061 energy(sigma->0) = -478.40017175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2996206E+02 (-0.1470924E+02)
number of electron 326.0000069 magnetization
augmentation part 9.3895420 magnetization
Broyden mixing:
rms(total) = 0.27126E+01 rms(broyden)= 0.27104E+01
rms(prec ) = 0.27669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38184.06244263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55502315
PAW double counting = 19915.26266364 -19246.37818311
entropy T*S EENTRO = 0.02943549
eigenvalues EBANDS = -2694.17428042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.44644889 eV
energy without entropy = -448.47588439 energy(sigma->0) = -448.45626073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2282335E+01 (-0.2503394E+01)
number of electron 326.0000081 magnetization
augmentation part 9.1005306 magnetization
Broyden mixing:
rms(total) = 0.13050E+01 rms(broyden)= 0.13033E+01
rms(prec ) = 0.13624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0185
1.2023 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38229.67936073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43372825
PAW double counting = 26868.08342694 -26199.10527015
entropy T*S EENTRO = -0.03512083
eigenvalues EBANDS = -2650.18285196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.16411351 eV
energy without entropy = -446.12899269 energy(sigma->0) = -446.15240657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1449961E+01 (-0.3134293E+01)
number of electron 326.0000070 magnetization
augmentation part 8.9750168 magnetization
Broyden mixing:
rms(total) = 0.94766E+00 rms(broyden)= 0.94498E+00
rms(prec ) = 0.10177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0350
1.2899 1.2899 0.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38238.77940411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.12361671
PAW double counting = 30955.41369063 -30286.14916625
entropy T*S EENTRO = 0.01514509
eigenvalues EBANDS = -2645.55929107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.61407404 eV
energy without entropy = -447.62921912 energy(sigma->0) = -447.61912240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1947574E+01 (-0.2536894E+00)
number of electron 326.0000064 magnetization
augmentation part 9.0856396 magnetization
Broyden mixing:
rms(total) = 0.55907E+00 rms(broyden)= 0.55866E+00
rms(prec ) = 0.60935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
2.0122 1.0634 1.0634 0.6120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38252.15392277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.31905669
PAW double counting = 32906.81056889 -32237.28196752
entropy T*S EENTRO = -0.00207563
eigenvalues EBANDS = -2631.67949509
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66650047 eV
energy without entropy = -445.66442484 energy(sigma->0) = -445.66580859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1341735E+01 (-0.2029032E+01)
number of electron 326.0000079 magnetization
augmentation part 9.5331335 magnetization
Broyden mixing:
rms(total) = 0.89218E+00 rms(broyden)= 0.88680E+00
rms(prec ) = 0.10019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
2.3447 0.9926 0.9926 0.5502 0.5502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38279.92819044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.25500048
PAW double counting = 34306.15623023 -33636.44757338
entropy T*S EENTRO = -0.02129139
eigenvalues EBANDS = -2607.34374571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.00823526 eV
energy without entropy = -446.98694386 energy(sigma->0) = -447.00113812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.1600095E+01 (-0.1221779E+00)
number of electron 326.0000072 magnetization
augmentation part 9.2895432 magnetization
Broyden mixing:
rms(total) = 0.20771E+00 rms(broyden)= 0.20396E+00
rms(prec ) = 0.21751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0400
2.3427 1.0497 1.0497 0.6700 0.5639 0.5639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38292.87252748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48321193
PAW double counting = 35066.44659636 -34396.98351218
entropy T*S EENTRO = -0.06239376
eigenvalues EBANDS = -2593.74085004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40814019 eV
energy without entropy = -445.34574643 energy(sigma->0) = -445.38734227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1054708E+00 (-0.5872934E-01)
number of electron 326.0000075 magnetization
augmentation part 9.3091473 magnetization
Broyden mixing:
rms(total) = 0.32755E+00 rms(broyden)= 0.32731E+00
rms(prec ) = 0.37254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0118
2.3040 1.0714 1.0714 0.7843 0.7843 0.5335 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38294.60031192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62278650
PAW double counting = 35066.08482843 -34396.64040434
entropy T*S EENTRO = -0.06602614
eigenvalues EBANDS = -2592.23581852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51361102 eV
energy without entropy = -445.44758488 energy(sigma->0) = -445.49160231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) :-0.1183922E-01 (-0.1307426E+00)
number of electron 326.0000067 magnetization
augmentation part 9.1237534 magnetization
Broyden mixing:
rms(total) = 0.25086E+00 rms(broyden)= 0.24643E+00
rms(prec ) = 0.28094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
2.1814 2.1814 0.9620 0.9620 0.7514 0.7514 0.5936 0.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38294.61438422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77836645
PAW double counting = 35026.91661885 -34357.46008009
entropy T*S EENTRO = -0.02269324
eigenvalues EBANDS = -2592.44461297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52545025 eV
energy without entropy = -445.50275700 energy(sigma->0) = -445.51788583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.3761580E-01 (-0.3668016E-01)
number of electron 326.0000073 magnetization
augmentation part 9.2563456 magnetization
Broyden mixing:
rms(total) = 0.16693E+00 rms(broyden)= 0.16463E+00
rms(prec ) = 0.18889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1202
2.5750 2.5750 0.9296 0.9296 0.7268 0.7268 0.6308 0.6308 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38297.98166244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84090678
PAW double counting = 34896.64076702 -34227.10961258
entropy T*S EENTRO = -0.06621691
eigenvalues EBANDS = -2589.13335128
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48783444 eV
energy without entropy = -445.42161753 energy(sigma->0) = -445.46576214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9582115E-02 (-0.2978095E-02)
number of electron 326.0000074 magnetization
augmentation part 9.2708609 magnetization
Broyden mixing:
rms(total) = 0.20303E+00 rms(broyden)= 0.20285E+00
rms(prec ) = 0.23222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
2.6235 2.6235 0.9658 0.9658 0.6516 0.6516 0.8632 0.7552 0.5456 0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38298.93951966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90516390
PAW double counting = 34785.23912004 -34115.67678332
entropy T*S EENTRO = -0.06830782
eigenvalues EBANDS = -2588.27842467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49741656 eV
energy without entropy = -445.42910874 energy(sigma->0) = -445.47464729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.2496406E-01 (-0.6676481E-02)
number of electron 326.0000071 magnetization
augmentation part 9.2044978 magnetization
Broyden mixing:
rms(total) = 0.19881E-01 rms(broyden)= 0.10647E-01
rms(prec ) = 0.13609E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
2.6185 2.6185 1.0196 1.0196 0.6599 0.6599 0.9474 0.7315 0.7315 0.5112
0.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38298.71967418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94539946
PAW double counting = 34769.69061679 -34100.14422403
entropy T*S EENTRO = -0.04849732
eigenvalues EBANDS = -2588.51740819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47245250 eV
energy without entropy = -445.42395518 energy(sigma->0) = -445.45628672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7934887E-02 (-0.5856797E-03)
number of electron 326.0000071 magnetization
augmentation part 9.1987989 magnetization
Broyden mixing:
rms(total) = 0.20137E-01 rms(broyden)= 0.19523E-01
rms(prec ) = 0.22046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
2.8782 2.4098 1.2335 1.0657 0.9617 0.9617 0.6346 0.6346 0.6473 0.6473
0.5727 0.4014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38298.96458698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96510395
PAW double counting = 34767.85435962 -34098.30958229
entropy T*S EENTRO = -0.04618240
eigenvalues EBANDS = -2588.30083425
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48038738 eV
energy without entropy = -445.43420498 energy(sigma->0) = -445.46499325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.3439585E-02 (-0.1270980E-03)
number of electron 326.0000070 magnetization
augmentation part 9.1860166 magnetization
Broyden mixing:
rms(total) = 0.52474E-01 rms(broyden)= 0.52317E-01
rms(prec ) = 0.59478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.6943 2.6943 2.4988 0.9378 0.9378 0.9447 0.9447 0.6575 0.6575 0.6423
0.6423 0.5235 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38299.23897396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99627563
PAW double counting = 34769.11280556 -34099.57309931
entropy T*S EENTRO = -0.03974745
eigenvalues EBANDS = -2588.06242241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48382697 eV
energy without entropy = -445.44407952 energy(sigma->0) = -445.47057782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1019179E-02 (-0.3595568E-03)
number of electron 326.0000071 magnetization
augmentation part 9.2142996 magnetization
Broyden mixing:
rms(total) = 0.34729E-01 rms(broyden)= 0.34043E-01
rms(prec ) = 0.39412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
2.7594 2.7594 2.5234 0.9555 0.9555 0.9926 0.9926 0.6542 0.6542 0.7384
0.5966 0.5966 0.5484 0.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38299.22343391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98411568
PAW double counting = 34748.40101961 -34078.85620172
entropy T*S EENTRO = -0.05407718
eigenvalues EBANDS = -2588.05760360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48484615 eV
energy without entropy = -445.43076897 energy(sigma->0) = -445.46682042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3105101E-03 (-0.9966073E-04)
number of electron 326.0000071 magnetization
augmentation part 9.2077696 magnetization
Broyden mixing:
rms(total) = 0.12438E-01 rms(broyden)= 0.12407E-01
rms(prec ) = 0.14352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
2.9291 2.7677 2.4338 0.9097 0.9097 0.6607 0.6607 1.0112 1.0112 0.8933
0.8933 0.6061 0.6061 0.5291 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38299.12110329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98516040
PAW double counting = 34739.53789954 -34069.99192196
entropy T*S EENTRO = -0.05047462
eigenvalues EBANDS = -2588.16605169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48515666 eV
energy without entropy = -445.43468203 energy(sigma->0) = -445.46833178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1457012E-02 (-0.3716488E-04)
number of electron 326.0000071 magnetization
augmentation part 9.2125087 magnetization
Broyden mixing:
rms(total) = 0.23671E-01 rms(broyden)= 0.23654E-01
rms(prec ) = 0.27150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
3.2521 2.4440 2.4440 0.9667 0.9667 1.1007 1.1007 0.9565 0.9565 0.6582
0.6582 0.7810 0.6021 0.6021 0.4076 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38298.95092039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97712083
PAW double counting = 34731.88232873 -34062.33212918
entropy T*S EENTRO = -0.05238336
eigenvalues EBANDS = -2588.33196527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48661367 eV
energy without entropy = -445.43423031 energy(sigma->0) = -445.46915255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2448306E-03 (-0.2373745E-04)
number of electron 326.0000071 magnetization
augmentation part 9.2050785 magnetization
Broyden mixing:
rms(total) = 0.32615E-02 rms(broyden)= 0.26590E-02
rms(prec ) = 0.32213E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
3.6402 2.5847 2.5847 1.2665 1.2665 1.0740 1.0740 0.6585 0.6585 0.9353
0.9353 0.8481 0.8481 0.6069 0.6069 0.5314 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38298.85014343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98178279
PAW double counting = 34736.16544556 -34066.61663659
entropy T*S EENTRO = -0.04874779
eigenvalues EBANDS = -2588.43989401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48685850 eV
energy without entropy = -445.43811071 energy(sigma->0) = -445.47060924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.8818115E-03 (-0.1386805E-04)
number of electron 326.0000071 magnetization
augmentation part 9.2049068 magnetization
Broyden mixing:
rms(total) = 0.18633E-02 rms(broyden)= 0.18342E-02
rms(prec ) = 0.22221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
5.0085 2.7912 2.3518 1.9405 1.1588 1.1588 1.0187 1.0187 0.9765 0.9765
0.6585 0.6585 0.7834 0.7834 0.6098 0.6098 0.4077 0.5310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38298.77272001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98446726
PAW double counting = 34742.27242683 -34072.72325430
entropy T*S EENTRO = -0.04878663
eigenvalues EBANDS = -2588.52120843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48774031 eV
energy without entropy = -445.43895369 energy(sigma->0) = -445.47147810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4908553E-03 (-0.1031022E-04)
number of electron 326.0000071 magnetization
augmentation part 9.2064588 magnetization
Broyden mixing:
rms(total) = 0.74835E-02 rms(broyden)= 0.74687E-02
rms(prec ) = 0.85741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
6.5730 2.9568 2.4328 2.3227 1.0601 1.0601 1.0305 1.0305 0.6585 0.6585
0.9830 0.9830 0.9359 0.7798 0.7798 0.4077 0.5319 0.6058 0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38298.66390632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98377226
PAW double counting = 34744.42122104 -34074.87143053
entropy T*S EENTRO = -0.04977065
eigenvalues EBANDS = -2588.62945194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48823117 eV
energy without entropy = -445.43846051 energy(sigma->0) = -445.47164095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.6336556E-04 (-0.2592059E-05)
number of electron 326.0000071 magnetization
augmentation part 9.2042890 magnetization
Broyden mixing:
rms(total) = 0.10658E-02 rms(broyden)= 0.91536E-03
rms(prec ) = 0.10366E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
6.7348 2.8110 2.4176 2.4176 1.2422 1.2422 1.0288 1.0288 0.6585 0.6585
0.9763 0.9763 0.8889 0.8889 0.7875 0.7875 0.4077 0.5317 0.6063 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38298.57660955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98380968
PAW double counting = 34746.16385420 -34076.61467393
entropy T*S EENTRO = -0.04861415
eigenvalues EBANDS = -2588.71739575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48829453 eV
energy without entropy = -445.43968039 energy(sigma->0) = -445.47208982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.4616402E-04 (-0.2677138E-05)
number of electron 326.0000071 magnetization
augmentation part 9.2035150 magnetization
Broyden mixing:
rms(total) = 0.21452E-02 rms(broyden)= 0.21199E-02
rms(prec ) = 0.23700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
6.7690 2.8037 2.4357 2.4357 1.2147 1.2147 1.0235 1.0235 0.6586 0.6586
0.9318 0.9318 0.9418 0.9418 0.6076 0.6076 0.6820 0.6820 0.5312 0.4077
0.4120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38298.53413491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98373524
PAW double counting = 34744.57966666 -34075.03086896
entropy T*S EENTRO = -0.04819072
eigenvalues EBANDS = -2588.75988297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48834070 eV
energy without entropy = -445.44014997 energy(sigma->0) = -445.47227712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9639600E-05 (-0.2294461E-06)
number of electron 326.0000071 magnetization
augmentation part 9.2035150 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23599.43946076
-Hartree energ DENC = -38298.52525933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98376957
PAW double counting = 34744.31273506 -34074.76386002
entropy T*S EENTRO = -0.04828664
eigenvalues EBANDS = -2588.76878395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48835034 eV
energy without entropy = -445.44006370 energy(sigma->0) = -445.47225479
--------------------------------------------------------------------------------------------------------
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)
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36 -89.8134 37 -89.9965 38 -89.7717 39 -90.0966 40 -89.7865
41 -90.1112 42 -90.4571 43 -76.3126 44 -76.6688 45 -76.8975
46 -76.8933 47 -76.6481 48 -76.4096 49 -76.8929 50 -76.8953
51 -76.4559 52 -76.6680 53 -76.8862 54 -76.8949 55 -76.6708
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71 -40.2300 72 -40.1975 73 -38.2736 74 -68.9537 75 -80.7576
76 -79.8626 77 -80.5797 78 -79.9848 79 -78.2169 80 -79.9402
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k-point 2 : 0.5000 0.0000 0.0000
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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 29747.78363-35433.74347 29285.33358 77.41948 47.84317 84.06333
Hartree 34135.41028-29079.71146 33242.81728 27.80525 55.33981 65.35497
E(xc) -1328.15465 -1329.89001 -1327.73754 0.22376 -0.05652 -0.04149
Local -68136.63665 60246.95947-66756.77095 -108.34621 -108.54053 -154.51185
n-local 893.33456 906.88535 909.63428 -0.95264 -0.20777 2.27064
augment -23.30080 -20.39613 -23.85450 -0.03641 0.12692 1.01716
Kinetic 4561.55210 4547.20297 4509.60596 2.21285 4.73277 1.27584
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4548586 -18.1366262 -16.4152257 -1.6739178 -0.7621464 -0.5713981
in kB -4.1552778 -13.8157055 -12.5044163 -1.2751189 -0.5805705 -0.4352666
external PRESSURE = -10.1584665 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
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
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.213E+03 -.744E+03 -.106E+02 -.246E+03 0.751E+03 0.221E+02 0.334E+02 -.719E+01 -.116E+02 0.196E-01 0.141E-01 0.113E-01
0.223E+02 -.809E+03 -.391E+02 -.234E+02 0.859E+03 0.417E+02 0.109E+01 -.496E+02 -.265E+01 0.186E-02 -.223E-01 -.277E-02
-.237E+03 -.787E+03 0.245E+03 0.262E+03 0.797E+03 -.254E+03 -.244E+02 -.104E+02 0.823E+01 -.180E-01 0.116E-01 0.410E-01
-----------------------------------------------------------------------------------------------
-.610E+02 0.596E+02 0.275E+02 0.000E+00 0.341E-12 -.114E-12 0.611E+02 -.598E+02 -.274E+02 -.204E-02 0.231E+00 0.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50773 7.79121 0.68476 0.000280 0.005264 0.005835
6.51103 9.75700 4.82161 0.006335 -0.007013 0.019587
0.76084 7.78691 2.09398 -0.004787 0.004035 0.001306
0.76224 9.71560 3.45192 -0.005346 -0.008727 -0.014792
6.57345 13.69441 4.75101 0.021325 -0.022153 -0.049743
0.80803 13.62861 3.33241 0.012031 -0.011109 -0.004448
6.53151 11.62634 0.69747 -0.008762 0.005337 -0.011927
6.47840 5.81600 4.79232 0.001355 0.003027 0.002708
0.77071 11.61947 2.10141 0.017792 0.005303 0.003820
0.73034 5.79854 3.40307 -0.002559 0.009492 -0.003661
2.65399 16.76360 5.60138 0.101814 0.105616 -0.074670
6.50979 7.79839 6.12261 0.000838 -0.004037 -0.008008
6.51793 9.72856 10.17296 -0.001579 -0.015829 0.006613
0.76394 7.82669 7.52065 -0.002682 -0.020989 -0.003279
0.76739 9.81270 8.79758 0.010440 -0.040427 0.013166
6.52163 13.62719 10.28115 0.046219 0.019401 0.009887
0.80914 13.73470 8.96317 -0.077365 -0.354962 0.113783
6.52053 11.74645 6.10379 -0.000093 0.001396 0.014943
6.47884 5.79804 10.21597 0.001504 0.018240 0.005964
0.76548 11.81886 7.52223 0.010966 -0.059814 -0.000796
0.73321 5.82726 8.83027 -0.000822 0.003007 0.007469
2.67510 7.78603 0.68367 0.006940 0.009277 0.004748
2.67762 9.78304 4.82038 0.007675 0.031498 0.010959
4.58996 7.79534 2.09507 0.007727 -0.007099 -0.009034
4.59670 9.72495 3.45269 0.018144 -0.014087 -0.013926
2.74216 13.72698 4.70865 -0.008786 -0.165932 -0.109584
4.66608 13.63661 3.33432 -0.023621 -0.014215 0.036241
2.69792 11.59824 0.73985 0.029230 -0.003124 -0.027687
2.64608 5.82210 4.79038 0.002993 -0.002939 -0.004784
4.62909 11.62553 2.09577 0.014687 0.028183 0.050376
4.56232 5.80477 3.40290 0.006514 0.009845 -0.001737
2.67415 7.81211 6.11376 0.006767 -0.005955 0.004444
2.67832 9.72549 10.17986 0.018823 -0.011970 0.009551
4.58883 7.80724 7.51484 0.010441 0.000443 0.011147
4.59594 9.78024 8.80709 0.001231 -0.003284 0.000793
2.70168 13.58122 10.33535 0.036710 0.018944 0.006759
4.58896 13.67457 8.93112 0.044299 0.030214 0.010439
2.67704 11.78375 6.10362 0.007179 0.039808 -0.017879
2.64768 5.79509 10.21707 0.003295 0.005356 0.007466
4.59702 11.76461 7.50462 -0.005449 0.020522 0.016355
4.56211 5.81385 8.82880 0.005971 0.003868 0.000566
4.55634 16.71726 8.06510 -0.111359 0.050596 0.084614
2.81637 15.10813 5.55712 0.074453 0.166215 0.088404
0.84363 14.93803 2.28521 0.018752 -0.023625 0.006202
2.56372 4.52169 5.86234 -0.004791 0.003190 0.011650
0.64631 4.48875 2.34216 -0.000764 0.003983 -0.001127
2.79975 14.90875 0.52449 0.019142 -0.012674 0.007400
1.08933 15.19328 8.27712 -0.250821 0.308231 -0.214356
2.56204 4.48914 0.44471 -0.001824 -0.006873 0.001920
0.64814 4.54075 7.74179 -0.003357 0.001483 -0.005034
6.61688 14.98518 5.77884 0.105215 0.074592 0.029546
4.71344 14.95736 2.30285 0.036661 -0.009145 -0.001217
6.39398 4.51462 5.86343 -0.000924 -0.000729 0.003731
4.47971 4.49584 2.34053 -0.002838 0.007859 -0.001542
6.59336 14.94663 0.48496 0.027816 -0.002344 -0.022788
4.57397 15.08357 8.07956 -0.018930 -0.041673 0.009721
6.39498 4.49040 0.44220 0.001799 0.006915 -0.001292
4.48007 4.52366 7.74465 -0.000551 0.001485 -0.001254
0.08134 15.02335 1.62746 -0.041704 0.025069 -0.019447
7.15342 4.43430 6.51691 0.002481 -0.003371 0.000208
1.40364 4.39960 1.68887 0.003447 -0.000036 0.002978
2.01923 15.04758 1.14667 -0.019592 0.015704 0.038745
0.38910 15.70131 7.81599 0.210104 0.018728 -0.014182
7.15239 4.40164 1.09539 0.001242 -0.002326 -0.001425
1.40965 4.44927 7.09201 0.002521 0.005690 0.001380
7.16786 15.77556 5.58143 -0.039090 0.019977 0.044330
3.93670 15.04640 1.65875 -0.013732 0.017394 -0.013120
3.32423 4.42985 6.51251 0.003530 0.008176 0.002527
5.23718 4.40710 1.68722 0.000077 -0.001738 0.004622
5.83014 15.05456 1.13923 -0.007403 0.013804 0.014755
3.32020 4.40309 1.09748 0.000248 -0.004870 -0.000470
5.24037 4.43813 7.09245 0.003442 -0.004617 0.002191
3.30581 19.14662 7.16170 -0.004187 -0.204760 -0.000662
3.39483 17.41636 7.02956 -0.225844 0.244434 0.170210
6.04975 17.18597 7.75171 0.010868 0.005612 0.031068
2.32582 17.24669 4.10272 -0.099869 0.123310 -0.158974
4.18111 17.23519 9.52360 0.089670 -0.051778 0.238440
1.06164 16.89429 6.10570 0.180851 -0.058629 -0.081628
3.28446 20.10562 7.21386 -0.021083 0.249062 0.026711
4.38834 17.34273 5.30491 -0.241333 -0.546735 -0.301801
-----------------------------------------------------------------------------------
total drift: 0.070404 0.018445 0.038350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4883503356 eV
energy without entropy= -445.4400636991 energy(sigma->0) = -445.47225479
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.713
3 0.724 0.924 0.057 1.705
4 0.723 0.933 0.062 1.719
5 0.707 0.920 0.165 1.792
6 0.712 0.919 0.153 1.784
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.597 0.897 0.466 1.961
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.706
15 0.724 0.921 0.060 1.705
16 0.711 0.925 0.152 1.788
17 0.707 0.933 0.173 1.813
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.770
20 0.727 0.913 0.055 1.695
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.707
24 0.724 0.923 0.056 1.704
25 0.723 0.932 0.062 1.718
26 0.704 0.919 0.180 1.803
27 0.713 0.917 0.152 1.783
28 0.726 0.944 0.060 1.730
29 0.706 0.914 0.148 1.769
30 0.726 0.940 0.059 1.725
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.710 0.934 0.153 1.798
37 0.703 0.918 0.169 1.790
38 0.726 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.056 1.698
41 0.706 0.915 0.148 1.769
42 0.629 0.958 0.490 2.077
43 1.236 2.973 0.005 4.214
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.248 2.941 0.010 4.199
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.248 2.936 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.974 0.005 4.215
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
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 1.029 2.023 0.007 3.059
75 1.474 3.750 0.006 5.230
76 1.474 3.753 0.006 5.233
77 1.475 3.749 0.006 5.230
78 1.470 3.750 0.004 5.224
79 1.471 3.749 0.007 5.227
80 1.489 3.657 0.003 5.149
--------------------------------------------------
tot 61.83 110.36 5.03 177.22
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 781.731
User time (sec): 779.976
System time (sec): 1.756
Elapsed time (sec): 781.769
Maximum memory used (kb): 1590748.
Average memory used (kb): N/A
Minor page faults: 170765
Major page faults: 0
Voluntary context switches: 8042