./iterations/neb0_image04_iter57_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 20:57:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.37 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.522- 76 1.59 78 1.62 43 1.64 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.824- 48 1.66 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.38 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.37 38 2.38
27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 7 2.37 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 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.36
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.37 40 2.39
38 0.349 0.464 0.563- 23 2.36 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.603 0.660 0.739- 77 1.60 75 1.60 56 1.64 74 1.70
43 0.352 0.593 0.521- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.752- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.028 0.622 0.736- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.939 0.623 0.518- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.434 0.748 0.656- 79 0.93
74 0.469 0.686 0.629- 11 1.69 42 1.70
75 0.805 0.675 0.720- 42 1.60
76 0.362 0.679 0.385- 11 1.59
77 0.558 0.680 0.875- 42 1.60
78 0.133 0.668 0.547- 11 1.62
79 0.416 0.783 0.676- 73 0.93
80 0.591 0.744 0.516-
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)
0.848394120 0.307085290 0.063013540
0.848731420 0.385225200 0.444876970
0.098377090 0.307014380 0.193117300
0.098592400 0.383253660 0.317977420
0.856099260 0.541099340 0.436753230
0.103007190 0.537400670 0.307048010
0.850066770 0.458899730 0.064276160
0.845133990 0.229286120 0.442213860
0.099396520 0.458487400 0.192943310
0.094979890 0.228535650 0.313923340
0.337799810 0.657915210 0.521990100
0.848818880 0.307662870 0.564510850
0.849223970 0.383741590 0.938993820
0.098962880 0.308235030 0.693840140
0.099441020 0.386474020 0.812110920
0.850760470 0.537827240 0.948791180
0.101575410 0.541540590 0.824213430
0.850062150 0.464040380 0.562903730
0.845060510 0.228446070 0.942687560
0.099193730 0.465296020 0.693342700
0.095179280 0.229368480 0.814766640
0.348276570 0.307009860 0.062985660
0.348665100 0.385487200 0.444832180
0.598253340 0.307040650 0.193081260
0.598811880 0.383344390 0.317889380
0.353819750 0.539933520 0.433960380
0.606625920 0.538177230 0.308237090
0.350309770 0.458111930 0.066500620
0.345082390 0.229191520 0.442067550
0.601378740 0.458859990 0.193544030
0.595115760 0.228586880 0.313974650
0.348616830 0.307762710 0.564039020
0.349168090 0.383583520 0.939322070
0.598494320 0.307935850 0.693558280
0.598968600 0.385904470 0.812159980
0.349676330 0.536654730 0.952011990
0.597604670 0.539928110 0.823847910
0.348835680 0.463890160 0.563248050
0.345055970 0.228413760 0.942777400
0.599263990 0.464289580 0.692406610
0.595026580 0.229241360 0.814705810
0.603193670 0.659874640 0.739012490
0.352256270 0.593193250 0.520626300
0.111197290 0.589685090 0.211744540
0.334072540 0.177952330 0.541184710
0.083738190 0.176882430 0.215958650
0.362647800 0.588762460 0.047320620
0.125747540 0.598700620 0.752039680
0.333881330 0.176900990 0.041099400
0.084092630 0.178529150 0.714535890
0.854471870 0.593606270 0.526879760
0.614342770 0.589887990 0.211450340
0.833898930 0.178094940 0.541445300
0.584037070 0.176974490 0.215912380
0.861580850 0.589803760 0.044879070
0.595024050 0.595086240 0.743387020
0.833940290 0.176934250 0.041026210
0.584012500 0.178320970 0.714724770
0.011441460 0.593422990 0.151441030
0.933161100 0.174672770 0.601537420
0.182740430 0.173251570 0.155868310
0.262263340 0.593897400 0.106387640
0.027795660 0.622465280 0.736318410
0.932937120 0.173346170 0.101158820
0.183461470 0.174896430 0.654593220
0.938983390 0.622572460 0.518463850
0.512998580 0.594034140 0.152454800
0.433253730 0.174408980 0.601280200
0.682990580 0.173395560 0.155757970
0.761650140 0.594240780 0.104982380
0.432876760 0.173331000 0.101216850
0.683328820 0.174803710 0.654687050
0.434318070 0.747621450 0.655979570
0.469146790 0.685564530 0.629360430
0.804970690 0.674587240 0.720185420
0.361776580 0.679219040 0.385347540
0.557803540 0.679995530 0.875208400
0.132942850 0.668473540 0.547230580
0.416274460 0.782807930 0.675979760
0.590884440 0.744053610 0.516140450
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)
0.84839412 0.30708529 0.06301354
0.84873142 0.38522520 0.44487697
0.09837709 0.30701438 0.19311730
0.09859240 0.38325366 0.31797742
0.85609926 0.54109934 0.43675323
0.10300719 0.53740067 0.30704801
0.85006677 0.45889973 0.06427616
0.84513399 0.22928612 0.44221386
0.09939652 0.45848740 0.19294331
0.09497989 0.22853565 0.31392334
0.33779981 0.65791521 0.52199010
0.84881888 0.30766287 0.56451085
0.84922397 0.38374159 0.93899382
0.09896288 0.30823503 0.69384014
0.09944102 0.38647402 0.81211092
0.85076047 0.53782724 0.94879118
0.10157541 0.54154059 0.82421343
0.85006215 0.46404038 0.56290373
0.84506051 0.22844607 0.94268756
0.09919373 0.46529602 0.69334270
0.09517928 0.22936848 0.81476664
0.34827657 0.30700986 0.06298566
0.34866510 0.38548720 0.44483218
0.59825334 0.30704065 0.19308126
0.59881188 0.38334439 0.31788938
0.35381975 0.53993352 0.43396038
0.60662592 0.53817723 0.30823709
0.35030977 0.45811193 0.06650062
0.34508239 0.22919152 0.44206755
0.60137874 0.45885999 0.19354403
0.59511576 0.22858688 0.31397465
0.34861683 0.30776271 0.56403902
0.34916809 0.38358352 0.93932207
0.59849432 0.30793585 0.69355828
0.59896860 0.38590447 0.81215998
0.34967633 0.53665473 0.95201199
0.59760467 0.53992811 0.82384791
0.34883568 0.46389016 0.56324805
0.34505597 0.22841376 0.94277740
0.59926399 0.46428958 0.69240661
0.59502658 0.22924136 0.81470581
0.60319367 0.65987464 0.73901249
0.35225627 0.59319325 0.52062630
0.11119729 0.58968509 0.21174454
0.33407254 0.17795233 0.54118471
0.08373819 0.17688243 0.21595865
0.36264780 0.58876246 0.04732062
0.12574754 0.59870062 0.75203968
0.33388133 0.17690099 0.04109940
0.08409263 0.17852915 0.71453589
0.85447187 0.59360627 0.52687976
0.61434277 0.58988799 0.21145034
0.83389893 0.17809494 0.54144530
0.58403707 0.17697449 0.21591238
0.86158085 0.58980376 0.04487907
0.59502405 0.59508624 0.74338702
0.83394029 0.17693425 0.04102621
0.58401250 0.17832097 0.71472477
0.01144146 0.59342299 0.15144103
0.93316110 0.17467277 0.60153742
0.18274043 0.17325157 0.15586831
0.26226334 0.59389740 0.10638764
0.02779566 0.62246528 0.73631841
0.93293712 0.17334617 0.10115882
0.18346147 0.17489643 0.65459322
0.93898339 0.62257246 0.51846385
0.51299858 0.59403414 0.15245480
0.43325373 0.17440898 0.60128020
0.68299058 0.17339556 0.15575797
0.76165014 0.59424078 0.10498238
0.43287676 0.17333100 0.10121685
0.68332882 0.17480371 0.65468705
0.43431807 0.74762145 0.65597957
0.46914679 0.68556453 0.62936043
0.80497069 0.67458724 0.72018542
0.36177658 0.67921904 0.38534754
0.55780354 0.67999553 0.87520840
0.13294285 0.66847354 0.54723058
0.41627446 0.78280793 0.67597976
0.59088444 0.74405361 0.51614045
position of ions in cartesian coordinates (Angst):
6.50132898 7.77730347 0.68289412
6.50391374 9.75629046 4.82124739
0.75387348 7.77550759 2.09286239
0.75552342 9.70635884 3.44600397
6.56037424 13.70399010 4.73320831
0.78935440 13.61031685 3.32755912
6.51414667 11.62218634 0.69657746
6.47634628 5.80694613 4.79238658
0.76168547 11.61174359 2.09097682
0.72784040 5.78793958 3.40206886
2.58859372 16.66249219 5.65694243
6.50458396 7.79193138 6.11775085
6.50768820 9.71871626 10.17612017
0.75836245 7.80642202 7.51932600
0.76202648 9.78791833 8.80105719
6.51946256 13.62112025 10.28229670
0.77838252 13.71516529 8.93221524
6.51411126 11.75237947 6.10033408
6.47578319 5.78567086 10.21615019
0.76013147 11.78418006 7.51393511
0.72936834 5.80903200 8.82983792
2.66887818 7.77539312 0.68259197
2.67185553 9.76292592 4.82076199
4.58447517 7.77617291 2.09247182
4.58875532 9.70865669 3.44504986
2.71135613 13.67446431 4.70294147
4.64863509 13.62998416 3.34044549
2.68445880 11.60223436 0.72068451
2.64440086 5.80455027 4.79080098
4.60842542 11.62117988 2.09748697
4.56043158 5.78923704 3.40262492
2.67148563 7.79445995 6.11263751
2.67570999 9.71471294 10.17967750
4.58632182 7.79884492 7.51627141
4.58995628 9.77349379 8.80158886
2.67960468 13.59142502 10.31720146
4.57950435 13.67432730 8.92825400
2.67316270 11.74857497 6.10406556
2.64419840 5.78485257 10.21712381
4.59221988 11.75869076 7.50379046
4.55974819 5.80581253 8.82917869
4.62233341 16.71211711 8.00887050
2.69937502 15.02333089 5.64216258
0.85211595 14.93448253 2.29473063
2.56003128 4.50685630 5.86495941
0.64169412 4.47975980 2.34040004
2.77900636 14.91111581 0.51282586
0.96361597 15.16281164 8.15004954
2.55856602 4.48022985 0.44540488
0.64441023 4.52146496 7.74361122
6.54790339 15.03379112 5.70993295
4.70777008 14.93962121 2.29154231
6.39025089 4.51046807 5.86778349
4.47553447 4.48209133 2.33989860
6.60238021 14.93748799 0.48636615
4.55972880 15.07127313 8.05627842
6.39056784 4.48107220 0.44461170
4.47534619 4.51619255 7.74565816
0.08767705 15.02914933 1.64120582
7.15090683 4.42379751 6.51901742
1.40035819 4.38780391 1.68918540
2.00975020 15.04116433 1.15295052
0.21300092 15.76468017 7.97967405
7.14919044 4.39019977 1.09628443
1.40588359 4.42946197 7.09399692
7.19552362 15.76739464 5.61872754
3.93115942 15.04462744 1.65219231
3.32006666 4.41711671 6.51622986
5.23382511 4.39145063 1.68798962
5.83660119 15.04986084 1.13772135
3.31717790 4.38981557 1.09691332
5.23641708 4.42711372 7.09501378
3.32822280 18.93441037 7.10902115
3.59511877 17.36274440 6.82054261
6.16857089 17.08473136 7.80483664
2.77233011 17.20203725 4.17611148
4.27450431 17.22170279 9.48486098
1.01875435 16.92989457 5.93048008
3.18995281 19.82555020 7.32576841
4.52800655 18.84405054 5.59354825
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2356
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2091152E+04 (-0.1161222E+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 = 22758.64571997
-Hartree energ DENC = -36936.08415646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72065559
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00617200
eigenvalues EBANDS = -541.22359690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.15214709 eV
energy without entropy = 2091.14597509 energy(sigma->0) = 2091.15008976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2232013E+04 (-0.2144187E+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 = 22758.64571997
-Hartree energ DENC = -36936.08415646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72065559
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02044417
eigenvalues EBANDS = -2773.20954136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.86041354 eV
energy without entropy = -140.83996937 energy(sigma->0) = -140.85359882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3246207E+03 (-0.3208998E+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 = 22758.64571997
-Hartree energ DENC = -36936.08415646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72065559
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03183425
eigenvalues EBANDS = -3097.81889673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.48115899 eV
energy without entropy = -465.44932474 energy(sigma->0) = -465.47054757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1248075E+02 (-0.1242933E+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 = 22758.64571997
-Hartree energ DENC = -36936.08415646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72065559
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03054709
eigenvalues EBANDS = -3110.30093682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.96191192 eV
energy without entropy = -477.93136483 energy(sigma->0) = -477.95172956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4755182E+00 (-0.4752472E+00)
number of electron 325.9999817 magnetization
augmentation part 12.2633537 magnetization
Broyden mixing:
rms(total) = 0.43019E+01 rms(broyden)= 0.42987E+01
rms(prec ) = 0.44994E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -36936.08415646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72065559
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03063574
eigenvalues EBANDS = -3110.77636640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.43743015 eV
energy without entropy = -478.40679441 energy(sigma->0) = -478.42721824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3013550E+02 (-0.1477515E+02)
number of electron 325.9999893 magnetization
augmentation part 8.4191027 magnetization
Broyden mixing:
rms(total) = 0.38424E+01 rms(broyden)= 0.38402E+01
rms(prec ) = 0.41466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5836
0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37335.79662550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42282280
PAW double counting = 19934.78807552 -19266.05180331
entropy T*S EENTRO = 0.00128051
eigenvalues EBANDS = -2701.19327045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.30192625 eV
energy without entropy = -448.30320677 energy(sigma->0) = -448.30235309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5773092E+01 (-0.2478019E+02)
number of electron 325.9999837 magnetization
augmentation part 9.4523194 magnetization
Broyden mixing:
rms(total) = 0.20938E+01 rms(broyden)= 0.20911E+01
rms(prec ) = 0.22151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7776
1.1587 0.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37364.31831766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24626588
PAW double counting = 23934.52721758 -23264.51581250
entropy T*S EENTRO = -0.02419579
eigenvalues EBANDS = -2679.51776957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.07501787 eV
energy without entropy = -454.05082209 energy(sigma->0) = -454.06695261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.6069342E+01 (-0.9236017E+00)
number of electron 325.9999839 magnetization
augmentation part 9.5258033 magnetization
Broyden mixing:
rms(total) = 0.12985E+01 rms(broyden)= 0.12983E+01
rms(prec ) = 0.14116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
0.4492 0.9585 2.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37409.80188908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.59914630
PAW double counting = 29231.81455124 -28562.38287293
entropy T*S EENTRO = 0.01969828
eigenvalues EBANDS = -2631.78190409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.00567611 eV
energy without entropy = -448.02537439 energy(sigma->0) = -448.01224220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1324829E+01 (-0.2714074E+01)
number of electron 325.9999864 magnetization
augmentation part 8.9924973 magnetization
Broyden mixing:
rms(total) = 0.95799E+00 rms(broyden)= 0.95328E+00
rms(prec ) = 0.10283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9428
2.0620 0.9920 0.4272 0.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37437.45828840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61816243
PAW double counting = 35091.34755655 -34422.97079356
entropy T*S EENTRO = 0.01482035
eigenvalues EBANDS = -2607.75989871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.68084716 eV
energy without entropy = -446.69566751 energy(sigma->0) = -446.68578727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.8195220E+00 (-0.4626977E+00)
number of electron 325.9999870 magnetization
augmentation part 8.9194341 magnetization
Broyden mixing:
rms(total) = 0.10152E+01 rms(broyden)= 0.10144E+01
rms(prec ) = 0.10773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
1.9957 0.9841 0.4392 0.4075 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37439.44429872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80075714
PAW double counting = 35325.74516560 -34657.22875329
entropy T*S EENTRO = 0.01735781
eigenvalues EBANDS = -2605.27914784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86132511 eV
energy without entropy = -445.87868292 energy(sigma->0) = -445.86711105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7495486E+00 (-0.8069045E-01)
number of electron 325.9999864 magnetization
augmentation part 9.0273301 magnetization
Broyden mixing:
rms(total) = 0.71526E+00 rms(broyden)= 0.71501E+00
rms(prec ) = 0.77445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
1.8105 0.9097 0.9097 0.9418 0.4606 0.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37438.49478293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46245707
PAW double counting = 34905.23336513 -34236.42854217
entropy T*S EENTRO = 0.00741974
eigenvalues EBANDS = -2605.41928758
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11177655 eV
energy without entropy = -445.11919630 energy(sigma->0) = -445.11424980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.2223201E+00 (-0.7854546E+00)
number of electron 325.9999841 magnetization
augmentation part 9.4866618 magnetization
Broyden mixing:
rms(total) = 0.75935E+00 rms(broyden)= 0.75344E+00
rms(prec ) = 0.87088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
2.1554 0.7937 0.7937 0.9520 0.9520 0.4434 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37438.83151998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.00989988
PAW double counting = 34043.63650937 -33374.37089723
entropy T*S EENTRO = -0.00706203
eigenvalues EBANDS = -2604.85398065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.88945646 eV
energy without entropy = -444.88239443 energy(sigma->0) = -444.88710245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2330879E+00 (-0.1031607E+00)
number of electron 325.9999868 magnetization
augmentation part 9.0233224 magnetization
Broyden mixing:
rms(total) = 0.62376E+00 rms(broyden)= 0.61680E+00
rms(prec ) = 0.66480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8814
2.2453 1.0342 1.0342 0.7504 0.7504 0.5135 0.4002 0.3232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37442.06251214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26776176
PAW double counting = 34991.15829196 -34321.99656537
entropy T*S EENTRO = 0.04056129
eigenvalues EBANDS = -2602.59150028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65636861 eV
energy without entropy = -444.69692990 energy(sigma->0) = -444.66988904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3826307E+00 (-0.5863996E-01)
number of electron 325.9999862 magnetization
augmentation part 9.1230648 magnetization
Broyden mixing:
rms(total) = 0.23603E+00 rms(broyden)= 0.23587E+00
rms(prec ) = 0.25241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9613
2.0048 2.0048 0.9753 0.9753 0.6256 0.6256 0.6938 0.4236 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37442.30742646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36483411
PAW double counting = 34826.30863522 -34156.98003513
entropy T*S EENTRO = 0.01233193
eigenvalues EBANDS = -2602.19967175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27373791 eV
energy without entropy = -444.28606983 energy(sigma->0) = -444.27784855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1740432E+00 (-0.1783135E+00)
number of electron 325.9999842 magnetization
augmentation part 9.3111188 magnetization
Broyden mixing:
rms(total) = 0.69244E+00 rms(broyden)= 0.68694E+00
rms(prec ) = 0.74472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8936
2.1132 2.1132 0.9722 0.9722 0.6548 0.6548 0.6266 0.4205 0.3212 0.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37437.53574314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25623774
PAW double counting = 34568.82738776 -33899.34470630
entropy T*S EENTRO = -0.06436156
eigenvalues EBANDS = -2607.11418978
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44778111 eV
energy without entropy = -444.38341954 energy(sigma->0) = -444.42632725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8062494E-01 (-0.1968188E-01)
number of electron 325.9999845 magnetization
augmentation part 9.4007036 magnetization
Broyden mixing:
rms(total) = 0.62237E+00 rms(broyden)= 0.62212E+00
rms(prec ) = 0.69394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
2.2716 2.2716 0.8022 0.8022 0.8739 0.8739 0.5659 0.3828 0.3187 0.3187
0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37437.00494226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23673038
PAW double counting = 34552.26041752 -33882.74976734
entropy T*S EENTRO = -0.03946158
eigenvalues EBANDS = -2607.59772707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36715617 eV
energy without entropy = -444.32769459 energy(sigma->0) = -444.35400231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.9102497E-01 (-0.1012704E-01)
number of electron 325.9999849 magnetization
augmentation part 9.2919576 magnetization
Broyden mixing:
rms(total) = 0.44200E+00 rms(broyden)= 0.44178E+00
rms(prec ) = 0.47959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
1.8636 1.8636 1.8285 0.9787 0.8386 0.8386 0.6216 0.4640 0.4640 0.4329
0.3295 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37434.58084315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28017103
PAW double counting = 34559.32332622 -33889.80515834
entropy T*S EENTRO = -0.07599556
eigenvalues EBANDS = -2609.94522558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27613120 eV
energy without entropy = -444.20013564 energy(sigma->0) = -444.25079934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4797877E-01 (-0.3966942E-01)
number of electron 325.9999858 magnetization
augmentation part 9.2059939 magnetization
Broyden mixing:
rms(total) = 0.56960E-01 rms(broyden)= 0.36694E-01
rms(prec ) = 0.40293E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9377
2.4688 1.8372 1.8372 0.9119 0.9119 0.9083 0.9083 0.4838 0.4838 0.5445
0.4399 0.3300 0.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37435.40870511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37732785
PAW double counting = 34750.12637130 -34080.67566196
entropy T*S EENTRO = -0.02845934
eigenvalues EBANDS = -2609.14661935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22815243 eV
energy without entropy = -444.19969309 energy(sigma->0) = -444.21866598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5732507E-01 (-0.2070209E-02)
number of electron 325.9999858 magnetization
augmentation part 9.1876220 magnetization
Broyden mixing:
rms(total) = 0.32866E-01 rms(broyden)= 0.32156E-01
rms(prec ) = 0.35130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9707
2.5286 2.1204 2.1204 0.8957 0.8957 0.8882 0.8882 0.8486 0.4787 0.4787
0.5543 0.4378 0.3298 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37436.41212751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47248789
PAW double counting = 34841.11458074 -34171.68074269
entropy T*S EENTRO = -0.03616481
eigenvalues EBANDS = -2608.27110528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28547750 eV
energy without entropy = -444.24931268 energy(sigma->0) = -444.27342256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6279689E-02 (-0.5004598E-03)
number of electron 325.9999858 magnetization
augmentation part 9.1845917 magnetization
Broyden mixing:
rms(total) = 0.23042E-01 rms(broyden)= 0.22614E-01
rms(prec ) = 0.25853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
2.5089 2.1644 2.1644 0.8740 0.8740 0.9684 0.8656 0.8656 0.4798 0.4798
0.6373 0.6066 0.4384 0.3298 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37435.95953810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49068788
PAW double counting = 34859.57424725 -34190.13838975
entropy T*S EENTRO = -0.02888907
eigenvalues EBANDS = -2608.75746958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29175719 eV
energy without entropy = -444.26286811 energy(sigma->0) = -444.28212750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2065957E-02 (-0.9287225E-04)
number of electron 325.9999858 magnetization
augmentation part 9.1862206 magnetization
Broyden mixing:
rms(total) = 0.20663E-01 rms(broyden)= 0.20648E-01
rms(prec ) = 0.23460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
2.5581 1.8201 1.8201 1.5786 1.5786 0.9197 0.9197 0.9050 0.9050 0.4785
0.4785 0.5788 0.5788 0.4385 0.3298 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37435.26475192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47984680
PAW double counting = 34837.81490154 -34168.37115827
entropy T*S EENTRO = -0.02962301
eigenvalues EBANDS = -2609.45063246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29382314 eV
energy without entropy = -444.26420013 energy(sigma->0) = -444.28394881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3838737E-02 (-0.4062126E-03)
number of electron 325.9999859 magnetization
augmentation part 9.1742473 magnetization
Broyden mixing:
rms(total) = 0.49646E-01 rms(broyden)= 0.49556E-01
rms(prec ) = 0.55919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0272
2.7447 2.2988 2.2988 1.2931 1.2931 0.8944 0.8944 0.9132 0.9132 0.7511
0.7511 0.4795 0.4795 0.5653 0.4381 0.3298 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37434.30707286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47967276
PAW double counting = 34808.08635007 -34138.63961240
entropy T*S EENTRO = -0.02592402
eigenvalues EBANDS = -2610.41866960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29766188 eV
energy without entropy = -444.27173785 energy(sigma->0) = -444.28902054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1568037E-02 (-0.1626515E-03)
number of electron 325.9999859 magnetization
augmentation part 9.1804958 magnetization
Broyden mixing:
rms(total) = 0.49672E-01 rms(broyden)= 0.49626E-01
rms(prec ) = 0.54517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0434
2.9486 2.4491 1.8835 1.8835 1.1612 0.9032 0.9032 1.0111 1.0111 0.7557
0.7265 0.7265 0.4789 0.4789 0.5682 0.4383 0.3298 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37433.87840894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48267520
PAW double counting = 34813.06687739 -34143.62089435
entropy T*S EENTRO = -0.02204702
eigenvalues EBANDS = -2610.85502637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29922992 eV
energy without entropy = -444.27718289 energy(sigma->0) = -444.29188091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6111853E-03 (-0.1917600E-03)
number of electron 325.9999859 magnetization
augmentation part 9.1908398 magnetization
Broyden mixing:
rms(total) = 0.22064E-01 rms(broyden)= 0.21964E-01
rms(prec ) = 0.23917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
3.7488 2.3219 2.3219 2.0307 1.2834 0.9165 0.9165 0.8961 0.8961 0.9326
0.9326 0.7469 0.7469 0.4791 0.4791 0.5681 0.4382 0.3298 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37433.69113237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47557213
PAW double counting = 34803.21577915 -34133.76408124
entropy T*S EENTRO = -0.02693166
eigenvalues EBANDS = -2611.03541893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29861873 eV
energy without entropy = -444.27168707 energy(sigma->0) = -444.28964151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1923407E-02 (-0.1191313E-03)
number of electron 325.9999858 magnetization
augmentation part 9.1967584 magnetization
Broyden mixing:
rms(total) = 0.65147E-02 rms(broyden)= 0.61959E-02
rms(prec ) = 0.66353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
3.9255 2.5464 2.5464 1.5939 1.5939 0.9995 0.9995 0.9210 0.9210 1.0490
0.4790 0.4790 0.8172 0.8172 0.7309 0.7309 0.5686 0.4382 0.3298 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37433.38469564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47162547
PAW double counting = 34794.84852788 -34125.39941657
entropy T*S EENTRO = -0.03060178
eigenvalues EBANDS = -2611.33357568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30054214 eV
energy without entropy = -444.26994036 energy(sigma->0) = -444.29034154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.8436263E-03 (-0.1998823E-04)
number of electron 325.9999858 magnetization
augmentation part 9.1946163 magnetization
Broyden mixing:
rms(total) = 0.80644E-02 rms(broyden)= 0.80618E-02
rms(prec ) = 0.86310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
4.0992 2.4477 2.4477 1.7677 1.7677 1.0181 1.0181 0.9123 0.9123 1.0478
0.7606 0.7753 0.7753 0.7244 0.7244 0.4790 0.4790 0.5671 0.4382 0.3298
0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37433.28120349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47423964
PAW double counting = 34805.03657373 -34135.59125235
entropy T*S EENTRO = -0.02987778
eigenvalues EBANDS = -2611.43745969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30138577 eV
energy without entropy = -444.27150798 energy(sigma->0) = -444.29142650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2713786E-03 (-0.1775956E-04)
number of electron 325.9999858 magnetization
augmentation part 9.1979720 magnetization
Broyden mixing:
rms(total) = 0.60184E-02 rms(broyden)= 0.59246E-02
rms(prec ) = 0.67265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
4.9705 2.6798 2.4123 1.9292 1.9292 1.2234 1.1196 1.1196 0.9141 0.9141
0.9030 0.9030 0.4790 0.4790 0.8094 0.8094 0.3298 0.4382 0.6918 0.6918
0.5672 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37433.23374154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47135415
PAW double counting = 34806.56135428 -34137.11489707
entropy T*S EENTRO = -0.03203517
eigenvalues EBANDS = -2611.48128599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30165714 eV
energy without entropy = -444.26962198 energy(sigma->0) = -444.29097876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4749411E-03 (-0.1300111E-04)
number of electron 325.9999858 magnetization
augmentation part 9.1990174 magnetization
Broyden mixing:
rms(total) = 0.10096E-01 rms(broyden)= 0.10069E-01
rms(prec ) = 0.11318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
4.9315 2.7463 2.0826 2.0826 2.0964 1.2999 0.9338 0.9338 0.9162 0.9162
1.0724 1.0724 0.4790 0.4790 0.8488 0.3298 0.7274 0.7274 0.4382 0.5664
0.6481 0.6481 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37433.16060814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47094774
PAW double counting = 34809.20152678 -34139.75387044
entropy T*S EENTRO = -0.03319797
eigenvalues EBANDS = -2611.55452424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30213208 eV
energy without entropy = -444.26893412 energy(sigma->0) = -444.29106610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.8187140E-05 (-0.5158220E-05)
number of electron 325.9999858 magnetization
augmentation part 9.1990174 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22758.64571997
-Hartree energ DENC = -37433.13915985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47109022
PAW double counting = 34809.05474517 -34139.60641555
entropy T*S EENTRO = -0.03318982
eigenvalues EBANDS = -2611.57680464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30214027 eV
energy without entropy = -444.26895045 energy(sigma->0) = -444.29107700
--------------------------------------------------------------------------------------------------------
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 -89.8946 2 -89.9209 3 -89.8915 4 -89.8964 5 -90.0268
6 -90.0356 7 -89.7618 8 -90.2274 9 -89.7570 10 -90.2208
11 -90.4935 12 -89.8591 13 -89.8983 14 -89.8691 15 -89.9415
16 -90.0240 17 -89.9972 18 -89.8731 19 -90.2206 20 -89.8827
21 -90.2289 22 -89.8877 23 -89.9353 24 -89.8912 25 -89.8938
26 -90.1272 27 -90.0315 28 -89.7329 29 -90.2314 30 -89.7538
31 -90.2191 32 -89.8675 33 -89.8967 34 -89.8677 35 -89.9410
36 -89.9642 37 -90.1260 38 -89.8901 39 -90.2154 40 -89.9066
41 -90.2283 42 -90.5154 43 -76.6588 44 -76.8222 45 -77.0031
46 -77.0059 47 -76.7501 48 -76.5096 49 -77.0031 50 -77.0044
51 -76.5187 52 -76.7768 53 -76.9972 54 -77.0027 55 -76.8030
56 -76.6713 57 -77.0070 58 -76.9994 59 -40.0193 60 -40.3072
61 -40.3386 62 -39.9672 63 -40.3667 64 -40.3370 65 -40.3101
66 -40.2858 67 -39.9370 68 -40.3143 69 -40.3354 70 -39.9604
71 -40.3363 72 -40.3051 73 -38.2913 74 -68.7521 75 -80.7834
76 -80.4402 77 -80.4905 78 -80.9172 79 -77.6517 80 -78.0379
E-fermi : -0.9331 XC(G=0): -5.5426 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.1019 2.00000
3 -24.5181 2.00000
4 -24.5076 2.00000
5 -22.2849 2.00000
6 -21.7430 2.00000
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133 -3.4656 2.00000
134 -3.2298 2.00000
135 -3.1910 2.00000
136 -2.6903 2.00000
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138 -2.5992 2.00000
139 -2.4973 2.00000
140 -2.4012 2.00000
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142 -2.3656 2.00000
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144 -2.3333 2.00000
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149 -2.2066 2.00000
150 -2.1507 2.00000
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160 -1.2399 2.05226
161 -1.0928 1.97916
162 -1.0104 1.60301
163 -0.8913 0.65434
164 -0.6894 -0.07090
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166 0.5896 -0.00000
167 0.5970 -0.00000
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181 1.6589 -0.00000
182 1.6629 -0.00000
183 2.0268 -0.00000
184 2.0389 -0.00000
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186 2.1781 -0.00000
187 2.2041 -0.00000
188 2.2376 -0.00000
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190 2.4024 -0.00000
191 2.4218 -0.00000
192 2.4510 -0.00000
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198 2.8352 -0.00000
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200 3.1086 -0.00000
201 3.1291 -0.00000
202 3.1410 -0.00000
203 3.1516 -0.00000
204 3.1630 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -25.1023 2.00000
3 -24.5176 2.00000
4 -24.5071 2.00000
5 -22.2841 2.00000
6 -21.5861 2.00000
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8 -21.5531 2.00000
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10 -21.4495 2.00000
11 -21.4187 2.00000
12 -20.8934 2.00000
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14 -20.8536 2.00000
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16 -20.8261 2.00000
17 -20.7837 2.00000
18 -20.7510 2.00000
19 -20.7162 2.00000
20 -20.6542 2.00000
21 -20.6255 2.00000
22 -20.5871 2.00000
23 -15.5670 2.00000
24 -11.8705 2.00000
25 -11.8621 2.00000
26 -11.2401 2.00000
27 -11.2264 2.00000
28 -11.0141 2.00000
29 -10.9734 2.00000
30 -10.8650 2.00000
31 -10.8544 2.00000
32 -10.7679 2.00000
33 -10.6554 2.00000
34 -10.5720 2.00000
35 -10.5422 2.00000
36 -10.3809 2.00000
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38 -10.3248 2.00000
39 -10.2711 2.00000
40 -9.7639 2.00000
41 -9.7400 2.00000
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43 -9.6115 2.00000
44 -9.5868 2.00000
45 -9.4601 2.00000
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48 -9.3607 2.00000
49 -9.3132 2.00000
50 -8.7131 2.00000
51 -8.7002 2.00000
52 -8.6731 2.00000
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70 -6.8069 2.00000
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145 -2.3978 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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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 28775.83047-34245.30301 28228.05261 79.91723 -34.35124 -65.94496
Hartree 33173.56410-27939.00580 32195.20470 55.36755 -30.40501 -50.99545
E(xc) -1327.93178 -1329.38806 -1327.44209 -0.00387 0.14116 -0.18202
Local -66203.63675 57928.78024-64660.97574 -140.69768 58.99008 109.15035
n-local 893.51892 909.59485 908.16027 1.70950 -3.24525 3.55396
augment -22.99268 -22.11611 -22.86525 -0.23502 1.22493 1.39498
Kinetic 4563.61344 4535.27806 4516.28049 1.77385 10.24125 1.28789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4776223 -17.6031882 -19.0283478 -2.1684521 2.5959178 -1.7352492
in kB -2.6491038 -13.4093552 -14.4949808 -1.6518340 1.9774591 -1.3218386
external PRESSURE = -10.1844800 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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-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.876E+00 0.465E+01 0.257E-03 0.676E-02 0.695E-04
-.323E+02 -.121E+03 0.266E+02 0.374E+02 0.127E+03 -.272E+02 -.514E+01 -.613E+01 0.541E+00 -.873E-03 -.280E-01 -.440E-02
0.376E+02 -.826E+02 0.296E+02 -.428E+02 0.836E+02 -.340E+02 0.515E+01 -.962E+00 0.436E+01 0.201E-02 -.187E-01 0.180E-02
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.863E+00 -.467E+01 0.616E-03 0.677E-02 0.414E-03
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.874E+00 0.470E+01 0.458E-03 0.632E-02 -.428E-03
0.349E+02 -.854E+02 -.327E+02 -.400E+02 0.865E+02 0.372E+02 0.506E+01 -.101E+01 -.443E+01 0.147E-02 -.179E-01 -.498E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.872E+00 -.470E+01 0.523E-03 0.630E-02 0.304E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.856E+00 0.466E+01 0.462E-03 0.677E-02 -.834E-04
0.622E+01 -.445E+02 -.198E+01 -.462E+01 0.347E+02 -.632E+00 -.134E+01 0.841E+01 0.213E+01 -.213E-01 0.180E-01 0.269E-01
0.197E+02 -.479E+03 -.312E+02 -.230E+02 0.491E+03 0.341E+02 0.382E+01 -.117E+02 -.339E+01 -.732E-01 -.158E+00 0.839E-01
-.215E+03 -.754E+03 -.736E+02 0.257E+03 0.768E+03 0.669E+02 -.425E+02 -.143E+02 0.663E+01 0.851E-01 -.140E+00 0.766E-01
-.477E+01 -.758E+03 0.350E+03 0.113E+02 0.778E+03 -.395E+03 -.630E+01 -.193E+02 0.449E+02 -.688E-01 -.162E+00 -.129E+00
0.499E+02 -.780E+03 -.333E+03 -.605E+02 0.797E+03 0.376E+03 0.105E+02 -.167E+02 -.438E+02 0.204E-01 -.107E+00 0.115E+00
0.200E+03 -.744E+03 0.383E+02 -.240E+03 0.756E+03 -.302E+02 0.402E+02 -.118E+02 -.796E+01 -.718E-01 -.141E+00 -.356E-01
0.925E+02 -.865E+03 -.128E+03 -.993E+02 0.917E+03 0.139E+03 0.606E+01 -.495E+02 -.977E+01 -.797E-01 0.110E+00 0.117E+00
-.169E+03 -.825E+03 0.221E+03 0.172E+03 0.832E+03 -.225E+03 -.319E+01 -.772E+01 0.382E+01 0.673E-01 0.500E-01 -.102E+00
-----------------------------------------------------------------------------------------------
-.769E+02 0.557E+02 0.222E+02 -.853E-13 0.000E+00 -.568E-13 0.771E+02 -.541E+02 -.224E+02 -.139E+00 -.155E+01 0.189E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50133 7.77730 0.68289 -0.003608 0.024970 -0.000323
6.50391 9.75629 4.82125 -0.007611 0.002094 -0.007419
0.75387 7.77551 2.09286 -0.000806 0.010233 0.003489
0.75552 9.70636 3.44600 -0.016247 0.009355 0.008808
6.56037 13.70399 4.73321 -0.011110 -0.013566 0.018825
0.78935 13.61032 3.32756 0.052666 0.011917 0.018891
6.51415 11.62219 0.69658 -0.011814 -0.039988 0.017294
6.47635 5.80695 4.79239 0.001546 -0.002295 -0.002279
0.76169 11.61174 2.09098 0.001367 -0.036535 -0.023695
0.72784 5.78794 3.40207 0.007353 -0.001485 0.005661
2.58859 16.66249 5.65694 0.116381 0.299799 -0.118725
6.50458 7.79193 6.11775 0.002475 0.009927 0.004179
6.50769 9.71872 10.17612 -0.000065 -0.001073 -0.007440
0.75836 7.80642 7.51933 -0.003501 -0.012273 -0.011523
0.76203 9.78792 8.80106 -0.009381 -0.024452 0.019138
6.51946 13.62112 10.28230 -0.021179 0.013160 0.020449
0.77838 13.71517 8.93222 0.015175 0.116364 -0.086245
6.51411 11.75238 6.10033 -0.010148 -0.000007 -0.024802
6.47578 5.78567 10.21615 0.001250 0.004320 -0.005832
0.76013 11.78418 7.51394 -0.012986 -0.004254 0.032005
0.72937 5.80903 8.82984 0.002614 0.002584 -0.001064
2.66888 7.77539 0.68259 0.002389 0.002445 0.004769
2.67186 9.76293 4.82076 0.007990 -0.045753 -0.053240
4.58448 7.77617 2.09247 0.003551 0.020757 0.005949
4.58876 9.70866 3.44505 0.016336 0.013590 0.002214
2.71136 13.67446 4.70294 0.012818 -0.048997 0.003792
4.64864 13.62998 3.34045 -0.056115 0.036941 0.022653
2.68446 11.60223 0.72068 0.014786 -0.007114 0.015765
2.64440 5.80455 4.79080 0.003255 0.002336 -0.009084
4.60843 11.62118 2.09749 -0.002200 -0.009842 0.013006
4.56043 5.78924 3.40262 0.002386 0.005103 0.000556
2.67149 7.79446 6.11264 -0.003810 -0.013020 0.015633
2.67571 9.71471 10.17968 -0.000664 0.000909 -0.002339
4.58632 7.79884 7.51627 0.004124 -0.006099 -0.013298
4.58996 9.77349 8.80159 0.013440 -0.016973 0.027660
2.67960 13.59143 10.31720 0.030731 0.039567 -0.021044
4.57950 13.67433 8.92825 -0.006412 0.080634 -0.053748
2.67316 11.74857 6.10407 0.011149 0.039672 -0.014258
2.64420 5.78485 10.21712 0.002324 -0.005225 -0.005549
4.59222 11.75869 7.50379 0.024470 0.025559 0.026816
4.55975 5.80581 8.82918 -0.001198 -0.002949 0.007023
4.62233 16.71212 8.00887 0.123134 0.246840 -0.124907
2.69938 15.02333 5.64216 0.100041 -0.038664 -0.089220
0.85212 14.93448 2.29473 -0.005821 -0.014426 0.019217
2.56003 4.50686 5.86496 -0.002959 0.008133 0.002356
0.64169 4.47976 2.34040 0.000837 0.003116 0.002416
2.77901 14.91112 0.51283 0.010923 -0.005431 0.000754
0.96362 15.16281 8.15005 -0.031835 -0.119311 0.078301
2.55857 4.48023 0.44540 -0.000859 -0.002559 -0.001649
0.64441 4.52146 7.74361 -0.002507 0.003419 0.001147
6.54790 15.03379 5.70993 0.016389 0.049078 0.009656
4.70777 14.93962 2.29154 0.018485 -0.013802 0.029499
6.39025 4.51047 5.86778 0.001106 -0.001432 -0.001047
4.47553 4.48209 2.33990 0.000676 -0.000340 0.003825
6.60238 14.93749 0.48637 0.025050 0.010712 -0.021653
4.55973 15.07127 8.05628 -0.079096 -0.043824 -0.019925
6.39057 4.48107 0.44461 0.001281 0.004613 -0.004456
4.47535 4.51619 7.74566 -0.001083 0.000853 0.000415
0.08768 15.02915 1.64121 -0.021932 0.029965 -0.018944
7.15091 4.42380 6.51902 0.004289 -0.003022 0.001927
1.40036 4.38780 1.68919 0.003574 -0.002140 0.000378
2.00975 15.04116 1.15295 -0.007788 0.003053 0.008095
0.21300 15.76468 7.97967 -0.059876 0.029339 0.006392
7.14919 4.39020 1.09628 0.001173 -0.003215 -0.000130
1.40588 4.42946 7.09400 0.004507 0.000660 0.000822
7.19552 15.76739 5.61873 -0.058720 -0.030023 -0.027817
3.93116 15.04463 1.65219 -0.003015 0.002909 0.004278
3.32007 4.41712 6.51623 0.004376 0.003943 0.000220
5.23383 4.39145 1.68799 0.001956 -0.004643 0.000036
5.83660 15.04986 1.13772 -0.013494 0.003536 0.005589
3.31718 4.38982 1.09691 0.003311 -0.003110 0.000497
5.23642 4.42711 7.09501 0.004445 -0.001222 0.000432
3.32822 18.93441 7.10902 0.236982 -1.321053 -0.463338
3.59512 17.36274 6.82054 0.369225 -0.246409 -0.381655
6.16857 17.08473 7.80484 0.072902 -0.016039 -0.024976
2.77233 17.20204 4.17611 0.126482 -0.127946 -0.147183
4.27450 17.22170 9.48486 -0.074538 -0.011867 -0.185705
1.01875 16.92989 5.93048 -0.119190 0.078184 0.122796
3.18995 19.82555 7.32577 -0.841662 2.412476 1.170026
4.52801 18.84405 5.59355 0.021508 -1.360685 0.210864
-----------------------------------------------------------------------------------
total drift: 0.011773 0.020341 -0.008864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3021402720 eV
energy without entropy= -444.2689504548 energy(sigma->0) = -444.29107700
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.923 0.056 1.704
2 0.724 0.925 0.061 1.709
3 0.725 0.924 0.057 1.705
4 0.723 0.931 0.062 1.716
5 0.705 0.923 0.166 1.794
6 0.711 0.926 0.153 1.789
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.148 1.770
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.626 0.950 0.482 2.058
12 0.725 0.925 0.057 1.708
13 0.723 0.929 0.062 1.714
14 0.725 0.923 0.057 1.705
15 0.724 0.921 0.060 1.705
16 0.711 0.925 0.152 1.788
17 0.705 0.922 0.164 1.791
18 0.726 0.919 0.055 1.700
19 0.706 0.916 0.149 1.772
20 0.727 0.916 0.055 1.697
21 0.706 0.914 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.925 0.061 1.710
24 0.725 0.924 0.057 1.705
25 0.723 0.930 0.062 1.715
26 0.705 0.916 0.169 1.790
27 0.711 0.919 0.152 1.782
28 0.726 0.942 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.937 0.059 1.721
31 0.706 0.916 0.149 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 0.929 0.154 1.793
37 0.704 0.915 0.168 1.787
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.945 0.479 2.048
43 1.238 2.969 0.005 4.212
44 1.247 2.935 0.009 4.192
45 1.247 2.933 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.940 0.010 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.237 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.148 0.009 0.001 0.158
74 1.000 2.083 0.007 3.090
75 1.473 3.754 0.005 5.231
76 1.475 3.750 0.006 5.231
77 1.475 3.747 0.006 5.227
78 1.472 3.757 0.005 5.234
79 1.470 3.772 0.008 5.251
80 1.497 3.576 0.001 5.073
--------------------------------------------------
tot 61.84 110.38 5.01 177.23
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 788.942
User time (sec): 786.986
System time (sec): 1.956
Elapsed time (sec): 789.113
Maximum memory used (kb): 1594668.
Average memory used (kb): N/A
Minor page faults: 174254
Major page faults: 0
Voluntary context switches: 10418