iterations/neb0_image08_iter48_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 18:57:46
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 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.438- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.105 0.538 0.307- 44 1.68 9 2.36 26 2.37 5 2.37
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.662 0.517- 76 1.63 43 1.70 80 1.71 78 1.72 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.822- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.444- 25 2.36 4 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 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.356 0.542 0.434- 43 1.62 27 2.36 6 2.37 38 2.38
27 0.608 0.540 0.309- 52 1.67 26 2.36 30 2.37 5 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 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 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.465 0.561- 23 2.38 40 2.38 26 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.591 0.662 0.747- 75 1.60 77 1.60 56 1.65 74 1.70
43 0.362 0.595 0.517- 26 1.62 11 1.70
44 0.112 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.120 0.604 0.779- 63 0.99 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.536- 66 0.98 5 1.64
52 0.615 0.591 0.211- 67 1.01 27 1.67
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 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.746- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.934 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 0.091 0.624 0.705- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.622 0.525- 51 0.98
67 0.514 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.437 0.752 0.657- 79 0.99
74 0.438 0.688 0.653- 42 1.70 11 1.75
75 0.786 0.679 0.719- 42 1.60
76 0.275 0.681 0.383- 11 1.63
77 0.551 0.679 0.886- 42 1.60
78 0.141 0.664 0.576- 11 1.72
79 0.436 0.791 0.659- 73 0.99
80 0.557 0.676 0.467- 11 1.71
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849346540 0.307684530 0.062794070
0.849957060 0.385171300 0.444430570
0.099267690 0.307457310 0.192696860
0.099417470 0.383455040 0.317819470
0.858613080 0.542063830 0.438477380
0.105125680 0.538223950 0.306812920
0.849524450 0.458689900 0.066144810
0.845587850 0.229764460 0.442183610
0.100144860 0.458780850 0.193547090
0.095392630 0.229026630 0.313745090
0.349795240 0.662209250 0.517210580
0.849734650 0.308015400 0.564988440
0.849718480 0.384266610 0.938899670
0.099620110 0.309188640 0.694273350
0.100361340 0.387741560 0.812782770
0.851177760 0.537266310 0.950816260
0.101837070 0.542835000 0.822415890
0.850888820 0.464111830 0.561172250
0.845598900 0.229038010 0.942603870
0.100525360 0.466566430 0.691472610
0.095762550 0.230149590 0.814942830
0.349234150 0.307732190 0.062816100
0.349481260 0.385828660 0.444279140
0.599284850 0.307838620 0.192607190
0.600028630 0.383760890 0.318376870
0.356110360 0.541946570 0.433847530
0.607892220 0.539940750 0.309241760
0.352332090 0.458608390 0.068058580
0.345392770 0.229635410 0.441992250
0.602362700 0.459853820 0.196469550
0.595552870 0.229417030 0.313874560
0.349028950 0.308173030 0.564491530
0.350429380 0.384471980 0.939601140
0.599201750 0.308471610 0.693564570
0.599809690 0.386490200 0.812502650
0.351674690 0.536841440 0.952717190
0.599826140 0.540717160 0.821185960
0.350755090 0.465251360 0.560869570
0.345785100 0.229029660 0.942724300
0.600580360 0.464761750 0.691410940
0.595597620 0.229756890 0.814680620
0.590699120 0.661533040 0.747331790
0.361534530 0.595048040 0.517175760
0.112377510 0.589418570 0.209078840
0.334647220 0.178180840 0.540587640
0.084306030 0.177309700 0.215945850
0.364123320 0.588982820 0.046807490
0.119767620 0.603720980 0.778938930
0.334504000 0.177529530 0.041075230
0.084637420 0.179555870 0.714023050
0.868761670 0.591693840 0.535821740
0.615454850 0.591057940 0.211481020
0.834385210 0.178388330 0.540926980
0.584700260 0.177775270 0.215867260
0.861176980 0.589748700 0.044339350
0.597222700 0.596251430 0.745592400
0.834577930 0.177527970 0.040910110
0.584515350 0.178926890 0.714437460
0.012094830 0.593911270 0.149534380
0.933540950 0.175155580 0.601170720
0.183285900 0.173758570 0.155803160
0.263589060 0.594049060 0.106250830
0.091376000 0.624459960 0.704710780
0.933546070 0.173907380 0.101051930
0.184171600 0.175774120 0.654247210
0.946148210 0.622362840 0.525439490
0.514220990 0.594954730 0.152415050
0.433726950 0.174700460 0.600778650
0.683666600 0.174179140 0.155727790
0.762128830 0.594538280 0.105221710
0.433498190 0.174025930 0.101226410
0.683831370 0.175413810 0.654391920
0.436712030 0.751993760 0.657354420
0.438406480 0.688486550 0.652962110
0.786284060 0.679494410 0.718571210
0.274851970 0.680531800 0.383207760
0.550937220 0.678993070 0.886154890
0.141434340 0.664094170 0.576044990
0.436055410 0.791155270 0.658809670
0.557385690 0.675610550 0.467292990
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)
0.84934654 0.30768453 0.06279407
0.84995706 0.38517130 0.44443057
0.09926769 0.30745731 0.19269686
0.09941747 0.38345504 0.31781947
0.85861308 0.54206383 0.43847738
0.10512568 0.53822395 0.30681292
0.84952445 0.45868990 0.06614481
0.84558785 0.22976446 0.44218361
0.10014486 0.45878085 0.19354709
0.09539263 0.22902663 0.31374509
0.34979524 0.66220925 0.51721058
0.84973465 0.30801540 0.56498844
0.84971848 0.38426661 0.93889967
0.09962011 0.30918864 0.69427335
0.10036134 0.38774156 0.81278277
0.85117776 0.53726631 0.95081626
0.10183707 0.54283500 0.82241589
0.85088882 0.46411183 0.56117225
0.84559890 0.22903801 0.94260387
0.10052536 0.46656643 0.69147261
0.09576255 0.23014959 0.81494283
0.34923415 0.30773219 0.06281610
0.34948126 0.38582866 0.44427914
0.59928485 0.30783862 0.19260719
0.60002863 0.38376089 0.31837687
0.35611036 0.54194657 0.43384753
0.60789222 0.53994075 0.30924176
0.35233209 0.45860839 0.06805858
0.34539277 0.22963541 0.44199225
0.60236270 0.45985382 0.19646955
0.59555287 0.22941703 0.31387456
0.34902895 0.30817303 0.56449153
0.35042938 0.38447198 0.93960114
0.59920175 0.30847161 0.69356457
0.59980969 0.38649020 0.81250265
0.35167469 0.53684144 0.95271719
0.59982614 0.54071716 0.82118596
0.35075509 0.46525136 0.56086957
0.34578510 0.22902966 0.94272430
0.60058036 0.46476175 0.69141094
0.59559762 0.22975689 0.81468062
0.59069912 0.66153304 0.74733179
0.36153453 0.59504804 0.51717576
0.11237751 0.58941857 0.20907884
0.33464722 0.17818084 0.54058764
0.08430603 0.17730970 0.21594585
0.36412332 0.58898282 0.04680749
0.11976762 0.60372098 0.77893893
0.33450400 0.17752953 0.04107523
0.08463742 0.17955587 0.71402305
0.86876167 0.59169384 0.53582174
0.61545485 0.59105794 0.21148102
0.83438521 0.17838833 0.54092698
0.58470026 0.17777527 0.21586726
0.86117698 0.58974870 0.04433935
0.59722270 0.59625143 0.74559240
0.83457793 0.17752797 0.04091011
0.58451535 0.17892689 0.71443746
0.01209483 0.59391127 0.14953438
0.93354095 0.17515558 0.60117072
0.18328590 0.17375857 0.15580316
0.26358906 0.59404906 0.10625083
0.09137600 0.62445996 0.70471078
0.93354607 0.17390738 0.10105193
0.18417160 0.17577412 0.65424721
0.94614821 0.62236284 0.52543949
0.51422099 0.59495473 0.15241505
0.43372695 0.17470046 0.60077865
0.68366660 0.17417914 0.15572779
0.76212883 0.59453828 0.10522171
0.43349819 0.17402593 0.10122641
0.68383137 0.17541381 0.65439192
0.43671203 0.75199376 0.65735442
0.43840648 0.68848655 0.65296211
0.78628406 0.67949441 0.71857121
0.27485197 0.68053180 0.38320776
0.55093722 0.67899307 0.88615489
0.14143434 0.66409417 0.57604499
0.43605541 0.79115527 0.65880967
0.55738569 0.67561055 0.46729299
position of ions in cartesian coordinates (Angst):
6.50862747 7.79247994 0.68051566
6.51330595 9.75492538 4.81640964
0.76069824 7.78672532 2.08830597
0.76184601 9.71145903 3.44429223
6.57963789 13.72841697 4.75189337
0.80558860 13.63116740 3.32501139
6.50999081 11.61687215 0.71682850
6.47982425 5.81906067 4.79205875
0.76742008 11.61917556 2.09752014
0.73100326 5.80037424 3.40013711
2.68051590 16.77124391 5.60514553
6.51160160 7.80085962 6.12292662
6.51147768 9.73201302 10.17509984
0.76339886 7.83057333 7.52402081
0.76907898 9.82002030 8.80833820
6.52266029 13.60691402 10.30424302
0.78038765 13.74794778 8.91273483
6.52044612 11.75418903 6.08156958
6.47990893 5.80066245 10.21524322
0.77033589 11.81635472 7.49366846
0.73383800 5.82881455 8.83174733
2.67621621 7.79368699 0.68075441
2.67810984 9.77157381 4.81476855
4.59237973 7.79638246 2.08733420
4.59807939 9.71920505 3.45033292
2.72890930 13.72544722 4.70171848
4.65833887 13.67464742 3.35133336
2.69995604 11.61480781 0.73756853
2.64677934 5.81579232 4.78998493
4.61596561 11.64634982 2.12919160
4.56378120 5.81026159 3.40154021
2.67464375 7.80485179 6.11754148
2.68537538 9.73721426 10.18270185
4.59174293 7.81241369 7.51633957
4.59640164 9.78832810 8.80530247
2.69491832 13.59615368 10.32484389
4.59652769 13.69431094 8.89940576
2.68787133 11.78304899 6.07828936
2.64978580 5.80045098 10.21654835
4.60230736 11.77064903 7.49300012
4.56412412 5.81886895 8.82890570
4.52658643 16.75411808 8.09902891
2.77047526 15.07030567 5.60476818
0.86116010 14.92773259 2.26584175
2.56443511 4.51264359 5.85848881
0.64604554 4.49058092 2.34026132
2.79031341 14.91669670 0.50726494
0.91779125 15.28995828 8.44156371
2.56333760 4.49614838 0.44514295
0.64858501 4.54746787 7.73805344
6.65740755 14.98535653 5.80683951
4.71629206 14.96925160 2.29187480
6.39397730 4.51789852 5.86216632
4.48061656 4.50237204 2.33940962
6.59928532 14.93609353 0.48051706
4.57657727 15.10078297 8.08017869
6.39545414 4.49610887 0.44335350
4.47919958 4.53153820 7.74254451
0.09268389 15.04151561 1.62054295
7.15381765 4.43602525 6.51504340
1.40453818 4.40064430 1.68847935
2.01990933 15.04500530 1.15146787
0.70022343 15.81519784 7.63713395
7.15385689 4.40441309 1.09512604
1.41132539 4.45169052 7.09024712
7.25042835 15.76208576 5.69432437
3.94052687 15.06794248 1.65176152
3.32369299 4.42449879 6.51079443
5.23900552 4.41129574 1.68766255
5.84026944 15.05739539 1.14031503
3.32193998 4.40741551 1.09701692
5.24026817 4.44256523 7.09181538
3.34656796 19.04514436 7.12392076
3.35955270 17.43674806 7.07632016
6.02537338 17.20901133 7.78734303
2.10621813 17.23528447 4.15292213
4.22188701 17.19631429 9.60349094
1.08382549 16.81898177 6.24274933
3.34153621 20.03695660 7.13969168
4.27130228 17.11064791 5.06417563
--------------------------------------------------------------------------------------------------------
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 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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 2346
Maximum index for augmentation-charges 4210 (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) : 0.2102559E+04 (-0.1160344E+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 = 23811.51205125
-Hartree energ DENC = -37986.76630287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13617403
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00572193
eigenvalues EBANDS = -532.41637165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.55862557 eV
energy without entropy = 2102.55290364 energy(sigma->0) = 2102.55671826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244614E+04 (-0.2154270E+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 = 23811.51205125
-Hartree energ DENC = -37986.76630287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13617403
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01717604
eigenvalues EBANDS = -2777.04152818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.05507685 eV
energy without entropy = -142.07225288 energy(sigma->0) = -142.06080219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240922E+03 (-0.3208026E+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 = 23811.51205125
-Hartree energ DENC = -37986.76630287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13617403
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02117146
eigenvalues EBANDS = -3101.09535569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.14725185 eV
energy without entropy = -466.12608039 energy(sigma->0) = -466.14019470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1279011E+02 (-0.1273988E+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 = 23811.51205125
-Hartree energ DENC = -37986.76630287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13617403
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02387505
eigenvalues EBANDS = -3113.88276702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.93736678 eV
energy without entropy = -478.91349173 energy(sigma->0) = -478.92940843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4524352E+00 (-0.4522243E+00)
number of electron 325.9999869 magnetization
augmentation part 12.2183195 magnetization
Broyden mixing:
rms(total) = 0.42742E+01 rms(broyden)= 0.42708E+01
rms(prec ) = 0.44610E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -37986.76630287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13617403
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02395947
eigenvalues EBANDS = -3114.33511784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.38980202 eV
energy without entropy = -479.36584254 energy(sigma->0) = -479.38181553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3176732E+02 (-0.1441311E+02)
number of electron 325.9999887 magnetization
augmentation part 9.4339108 magnetization
Broyden mixing:
rms(total) = 0.27066E+01 rms(broyden)= 0.27047E+01
rms(prec ) = 0.27654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38392.87995250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46379093
PAW double counting = 19898.51086076 -19229.56689553
entropy T*S EENTRO = 0.01204360
eigenvalues EBANDS = -2696.55625630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.62248357 eV
energy without entropy = -447.63452717 energy(sigma->0) = -447.62649810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6589028E+00 (-0.5608750E+01)
number of electron 325.9999876 magnetization
augmentation part 9.1205653 magnetization
Broyden mixing:
rms(total) = 0.13613E+01 rms(broyden)= 0.13594E+01
rms(prec ) = 0.14303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9974
1.1987 0.7961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38444.42927895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.45196394
PAW double counting = 26856.21191234 -26187.27432611
entropy T*S EENTRO = -0.01386507
eigenvalues EBANDS = -2649.62171798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.28138637 eV
energy without entropy = -448.26752129 energy(sigma->0) = -448.27676468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.1368863E+01 (-0.8198439E+00)
number of electron 325.9999888 magnetization
augmentation part 9.0132733 magnetization
Broyden mixing:
rms(total) = 0.99432E+00 rms(broyden)= 0.99172E+00
rms(prec ) = 0.10724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0209
1.2823 1.2823 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38451.68192628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05703274
PAW double counting = 30818.62578483 -30149.32320083
entropy T*S EENTRO = 0.00416287
eigenvalues EBANDS = -2643.98830171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.91252292 eV
energy without entropy = -446.91668579 energy(sigma->0) = -446.91391054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.5349259E+00 (-0.1274493E+01)
number of electron 325.9999878 magnetization
augmentation part 9.4241477 magnetization
Broyden mixing:
rms(total) = 0.55755E+00 rms(broyden)= 0.55313E+00
rms(prec ) = 0.64494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
2.2207 0.9630 0.9630 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38467.20724056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.33728086
PAW double counting = 32863.34316992 -32193.84204905
entropy T*S EENTRO = -0.01371448
eigenvalues EBANDS = -2629.38896911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.37759697 eV
energy without entropy = -446.36388248 energy(sigma->0) = -446.37302547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.2737170E+00 (-0.9080908E-01)
number of electron 325.9999892 magnetization
augmentation part 9.0899032 magnetization
Broyden mixing:
rms(total) = 0.61176E+00 rms(broyden)= 0.60751E+00
rms(prec ) = 0.69094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
2.2739 1.0464 1.0464 0.6874 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38497.63649928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40363030
PAW double counting = 34964.12750788 -34294.86476243
entropy T*S EENTRO = 0.00556745
eigenvalues EBANDS = -2601.53324936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.10387998 eV
energy without entropy = -446.10944743 energy(sigma->0) = -446.10573580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3405790E+00 (-0.3500857E+00)
number of electron 325.9999880 magnetization
augmentation part 9.2899951 magnetization
Broyden mixing:
rms(total) = 0.28175E+00 rms(broyden)= 0.27647E+00
rms(prec ) = 0.32314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
2.3097 1.3135 0.9469 0.9469 0.5510 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38502.76143508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68093478
PAW double counting = 34987.63091282 -34318.27483768
entropy T*S EENTRO = -0.06109817
eigenvalues EBANDS = -2596.37170309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76330096 eV
energy without entropy = -445.70220279 energy(sigma->0) = -445.74293491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5549537E-03 (-0.8990009E-01)
number of electron 325.9999886 magnetization
augmentation part 9.1570438 magnetization
Broyden mixing:
rms(total) = 0.21768E+00 rms(broyden)= 0.21576E+00
rms(prec ) = 0.24357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
2.2277 1.6336 0.9571 0.8530 0.8530 0.5484 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38501.33032301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84989126
PAW double counting = 34961.85813510 -34292.46883550
entropy T*S EENTRO = -0.05016646
eigenvalues EBANDS = -2598.01648276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76385592 eV
energy without entropy = -445.71368946 energy(sigma->0) = -445.74713376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9976287E-02 (-0.6659681E-01)
number of electron 325.9999881 magnetization
augmentation part 9.2881475 magnetization
Broyden mixing:
rms(total) = 0.24211E+00 rms(broyden)= 0.24027E+00
rms(prec ) = 0.27871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1077
2.2828 2.2828 0.8662 0.8662 0.8957 0.8957 0.4713 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38501.19404178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78705444
PAW double counting = 34808.20333666 -34138.73436185
entropy T*S EENTRO = -0.06676421
eigenvalues EBANDS = -2598.16298093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77383221 eV
energy without entropy = -445.70706800 energy(sigma->0) = -445.75157747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2931865E-01 (-0.2854060E-01)
number of electron 325.9999885 magnetization
augmentation part 9.2042269 magnetization
Broyden mixing:
rms(total) = 0.63055E-01 rms(broyden)= 0.60151E-01
rms(prec ) = 0.68313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
2.7262 2.5264 0.9834 0.8395 0.8395 0.9178 0.9178 0.4466 0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.96739550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88602644
PAW double counting = 34723.15955686 -34053.67752599
entropy T*S EENTRO = -0.07139131
eigenvalues EBANDS = -2598.46770950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74451355 eV
energy without entropy = -445.67312224 energy(sigma->0) = -445.72071645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6247061E-02 (-0.1615980E-02)
number of electron 325.9999885 magnetization
augmentation part 9.2138079 magnetization
Broyden mixing:
rms(total) = 0.49890E-01 rms(broyden)= 0.49798E-01
rms(prec ) = 0.57022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
2.7498 2.4800 1.1494 0.8991 0.8991 0.7944 0.7944 0.6484 0.4634 0.2991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.53394621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91312131
PAW double counting = 34635.40859002 -33965.88778042
entropy T*S EENTRO = -0.07324120
eigenvalues EBANDS = -2598.97142957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75076061 eV
energy without entropy = -445.67751942 energy(sigma->0) = -445.72634688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4040625E-03 (-0.4952553E-03)
number of electron 325.9999884 magnetization
augmentation part 9.2236987 magnetization
Broyden mixing:
rms(total) = 0.22401E-01 rms(broyden)= 0.22337E-01
rms(prec ) = 0.26021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
2.8793 2.4185 1.2943 0.9799 0.9799 0.8585 0.7616 0.7616 0.2988 0.4499
0.5357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.86824676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93793703
PAW double counting = 34634.51520769 -33964.99577775
entropy T*S EENTRO = -0.07504614
eigenvalues EBANDS = -2598.65835607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75035655 eV
energy without entropy = -445.67531041 energy(sigma->0) = -445.72534117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1667541E-02 (-0.1918598E-03)
number of electron 325.9999884 magnetization
augmentation part 9.2302913 magnetization
Broyden mixing:
rms(total) = 0.16137E-01 rms(broyden)= 0.15854E-01
rms(prec ) = 0.19496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
2.9108 2.2158 2.2158 0.9095 0.9095 0.8944 0.8944 0.7451 0.7451 0.2989
0.4535 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38501.26675291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96662081
PAW double counting = 34638.30775024 -33968.79421503
entropy T*S EENTRO = -0.07715624
eigenvalues EBANDS = -2598.28219642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75202409 eV
energy without entropy = -445.67486786 energy(sigma->0) = -445.72630535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2606297E-02 (-0.5939357E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2231888 magnetization
Broyden mixing:
rms(total) = 0.72871E-02 rms(broyden)= 0.71839E-02
rms(prec ) = 0.92776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
3.2159 2.4921 2.3350 1.1143 0.9397 0.9397 0.9528 0.7656 0.7656 0.8017
0.2989 0.4526 0.6269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38501.31884076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98823288
PAW double counting = 34647.54956303 -33978.04512003
entropy T*S EENTRO = -0.07611417
eigenvalues EBANDS = -2598.24627680
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75463039 eV
energy without entropy = -445.67851622 energy(sigma->0) = -445.72925900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2398357E-02 (-0.7243439E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2316465 magnetization
Broyden mixing:
rms(total) = 0.21502E-01 rms(broyden)= 0.21406E-01
rms(prec ) = 0.25028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
3.1637 2.4647 2.4647 0.9822 0.9822 1.0726 1.0726 0.7600 0.7600 0.8783
0.2989 0.4524 0.6306 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.95142579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97656961
PAW double counting = 34633.42319681 -33963.91662320
entropy T*S EENTRO = -0.07749954
eigenvalues EBANDS = -2598.60517210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75702875 eV
energy without entropy = -445.67952921 energy(sigma->0) = -445.73119557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6845861E-03 (-0.3596827E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2261076 magnetization
Broyden mixing:
rms(total) = 0.26895E-02 rms(broyden)= 0.22561E-02
rms(prec ) = 0.32769E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
3.5377 2.4098 2.4098 1.2742 1.2742 0.9292 0.9292 0.9597 0.7692 0.7692
0.2989 0.7525 0.4518 0.6264 0.6264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.82997458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97829272
PAW double counting = 34636.77451917 -33967.26948997
entropy T*S EENTRO = -0.07635778
eigenvalues EBANDS = -2598.72862834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75771333 eV
energy without entropy = -445.68135555 energy(sigma->0) = -445.73226074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1562952E-02 (-0.3172647E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2238847 magnetization
Broyden mixing:
rms(total) = 0.10117E-01 rms(broyden)= 0.10062E-01
rms(prec ) = 0.11539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
4.6463 2.8090 2.3624 2.0001 1.1429 1.1429 0.9879 0.9879 0.7633 0.7633
0.2989 0.7811 0.7811 0.4521 0.6273 0.5938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.54652488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97515414
PAW double counting = 34636.85706104 -33967.34995462
entropy T*S EENTRO = -0.07568140
eigenvalues EBANDS = -2599.01325602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75927628 eV
energy without entropy = -445.68359488 energy(sigma->0) = -445.73404915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7016063E-03 (-0.1868142E-04)
number of electron 325.9999884 magnetization
augmentation part 9.2277895 magnetization
Broyden mixing:
rms(total) = 0.36208E-02 rms(broyden)= 0.35107E-02
rms(prec ) = 0.40957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
5.8636 2.9664 2.4452 1.7881 1.2789 1.2789 0.9183 0.9183 0.9600 0.9600
0.7439 0.7439 0.2989 0.4522 0.6879 0.6351 0.6351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.44236266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97381198
PAW double counting = 34639.47708185 -33969.96934436
entropy T*S EENTRO = -0.07652069
eigenvalues EBANDS = -2599.11656946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75997789 eV
energy without entropy = -445.68345720 energy(sigma->0) = -445.73447099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2457166E-03 (-0.6332457E-05)
number of electron 325.9999884 magnetization
augmentation part 9.2269453 magnetization
Broyden mixing:
rms(total) = 0.24219E-02 rms(broyden)= 0.24210E-02
rms(prec ) = 0.27206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4278
6.6576 3.1442 2.4054 2.1123 1.0844 1.0844 1.1726 0.9374 0.9374 1.0094
0.2989 0.7506 0.7506 0.8306 0.8306 0.4522 0.6207 0.6207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.43802980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97689349
PAW double counting = 34641.65658182 -33972.14996038
entropy T*S EENTRO = -0.07645266
eigenvalues EBANDS = -2599.12318154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76022361 eV
energy without entropy = -445.68377095 energy(sigma->0) = -445.73473939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1026407E-03 (-0.1819330E-05)
number of electron 325.9999884 magnetization
augmentation part 9.2264894 magnetization
Broyden mixing:
rms(total) = 0.89196E-03 rms(broyden)= 0.88498E-03
rms(prec ) = 0.99931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
6.6765 3.0831 2.2992 2.2992 1.1454 1.1454 1.2327 1.0236 1.0236 0.8768
0.8768 0.2989 0.7458 0.7458 0.7888 0.7888 0.4522 0.6179 0.6179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.37104946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97399417
PAW double counting = 34641.08374700 -33971.57680845
entropy T*S EENTRO = -0.07636715
eigenvalues EBANDS = -2599.18776782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76032625 eV
energy without entropy = -445.68395910 energy(sigma->0) = -445.73487053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.4658828E-04 (-0.1165135E-05)
number of electron 325.9999884 magnetization
augmentation part 9.2261066 magnetization
Broyden mixing:
rms(total) = 0.11985E-02 rms(broyden)= 0.11867E-02
rms(prec ) = 0.13721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
7.0960 3.0412 2.3616 2.3616 1.5037 0.9784 0.9784 1.3011 0.9309 0.9309
0.2989 0.7536 0.7536 0.9482 0.9482 0.8857 0.8857 0.4522 0.6252 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.33963521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97322414
PAW double counting = 34639.82734717 -33970.32023344
entropy T*S EENTRO = -0.07626047
eigenvalues EBANDS = -2599.21874049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76037284 eV
energy without entropy = -445.68411237 energy(sigma->0) = -445.73495268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.5575778E-04 (-0.3737172E-06)
number of electron 325.9999884 magnetization
augmentation part 9.2259978 magnetization
Broyden mixing:
rms(total) = 0.15329E-02 rms(broyden)= 0.15317E-02
rms(prec ) = 0.17648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
7.3992 3.2032 2.6115 2.6115 1.6281 1.6281 1.0690 1.0690 1.0330 1.0330
0.9143 0.9143 0.2989 0.7490 0.7490 0.8850 0.7873 0.7873 0.4522 0.6236
0.6236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.31771495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97325972
PAW double counting = 34639.59828492 -33970.09085693
entropy T*S EENTRO = -0.07622949
eigenvalues EBANDS = -2599.24109732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76042859 eV
energy without entropy = -445.68419910 energy(sigma->0) = -445.73501876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.4004356E-04 (-0.4508933E-06)
number of electron 325.9999884 magnetization
augmentation part 9.2264026 magnetization
Broyden mixing:
rms(total) = 0.27427E-03 rms(broyden)= 0.25530E-03
rms(prec ) = 0.28899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
7.4936 3.2440 2.6888 2.3622 1.6282 1.6282 1.5577 1.0627 1.0627 0.2989
0.9363 0.9363 0.7503 0.7503 0.8836 0.8836 0.8583 0.8583 0.7947 0.4522
0.6241 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.29701812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97308343
PAW double counting = 34639.77440279 -33970.26655405
entropy T*S EENTRO = -0.07631018
eigenvalues EBANDS = -2599.26199796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76046864 eV
energy without entropy = -445.68415845 energy(sigma->0) = -445.73503191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1060957E-04 (-0.1355354E-06)
number of electron 325.9999884 magnetization
augmentation part 9.2265085 magnetization
Broyden mixing:
rms(total) = 0.27548E-03 rms(broyden)= 0.27037E-03
rms(prec ) = 0.30959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
7.6441 3.3509 2.8353 2.2265 2.2265 1.1349 1.1349 1.3750 1.3750 1.0415
1.0415 0.8977 0.8977 0.2989 0.7494 0.7494 0.8665 0.8665 0.8267 0.8267
0.4522 0.6242 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.29145860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97314310
PAW double counting = 34639.79269106 -33970.28507082
entropy T*S EENTRO = -0.07633930
eigenvalues EBANDS = -2599.26737014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76047925 eV
energy without entropy = -445.68413995 energy(sigma->0) = -445.73503282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8422645E-05 (-0.7825192E-07)
number of electron 325.9999884 magnetization
augmentation part 9.2265085 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.51205125
-Hartree energ DENC = -38500.28449262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97316902
PAW double counting = 34639.67465813 -33970.16724935
entropy T*S EENTRO = -0.07635293
eigenvalues EBANDS = -2599.27414538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76048767 eV
energy without entropy = -445.68413474 energy(sigma->0) = -445.73503669
--------------------------------------------------------------------------------------------------------
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 -89.9073 2 -89.9157 3 -89.9002 4 -89.8861 5 -90.0528
6 -90.0535 7 -89.7677 8 -90.2483 9 -89.7717 10 -90.2405
11 -89.9611 12 -89.8698 13 -89.9067 14 -89.8936 15 -89.9875
16 -90.1257 17 -90.1284 18 -89.8923 19 -90.2360 20 -89.9500
21 -90.2511 22 -89.9023 23 -89.9339 24 -89.9057 25 -89.8866
26 -89.9901 27 -90.0684 28 -89.7571 29 -90.2546 30 -89.7803
31 -90.2417 32 -89.8781 33 -89.9084 34 -89.8804 35 -89.9561
36 -90.0978 37 -90.2186 38 -89.9055 39 -90.2346 40 -89.9359
41 -90.2460 42 -90.1571 43 -76.0969 44 -76.7882 45 -77.0252
46 -77.0225 47 -76.7586 48 -76.3960 49 -77.0235 50 -77.0311
51 -76.4394 52 -76.7958 53 -77.0148 54 -77.0216 55 -76.8114
56 -76.5680 57 -77.0254 58 -77.0193 59 -39.9872 60 -40.3287
61 -40.3581 62 -39.9099 63 -39.8808 64 -40.3576 65 -40.3344
66 -40.0925 67 -39.9618 68 -40.3397 69 -40.3566 70 -39.9494
71 -40.3574 72 -40.3270 73 -37.3701 74 -68.2223 75 -80.3528
76 -79.4560 77 -80.3350 78 -79.9055 79 -77.7450 80 -79.3688
E-fermi : -0.9374 XC(G=0): -5.5323 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.2691 2.00000
3 -24.1867 2.00000
4 -23.5275 2.00000
5 -22.9983 2.00000
6 -21.9430 2.00000
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25 -11.7229 2.00000
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133 -3.4635 2.00000
134 -3.3439 2.00000
135 -3.2324 2.00000
136 -3.2026 2.00000
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138 -2.6639 2.00000
139 -2.6587 2.00000
140 -2.5914 2.00000
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144 -2.3562 2.00000
145 -2.3440 2.00000
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149 -2.2384 2.00000
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153 -2.0000 2.00000
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160 -1.4956 2.00057
161 -1.1113 2.01138
162 -0.9856 1.39455
163 -0.9399 1.02093
164 -0.6533 -0.06199
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166 0.5835 -0.00000
167 0.5910 -0.00000
168 0.6529 -0.00000
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175 1.0069 -0.00000
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177 1.1706 -0.00000
178 1.3139 -0.00000
179 1.5374 -0.00000
180 1.5577 -0.00000
181 1.6567 -0.00000
182 1.6711 -0.00000
183 2.0147 -0.00000
184 2.0246 -0.00000
185 2.0835 -0.00000
186 2.1690 -0.00000
187 2.2244 -0.00000
188 2.2458 -0.00000
189 2.3484 -0.00000
190 2.3849 -0.00000
191 2.4169 -0.00000
192 2.4316 -0.00000
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196 2.7505 -0.00000
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198 2.8000 -0.00000
199 2.9376 -0.00000
200 3.0444 -0.00000
201 3.1219 -0.00000
202 3.1335 -0.00000
203 3.1400 -0.00000
204 3.1656 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2678 2.00000
3 -24.1869 2.00000
4 -23.5280 2.00000
5 -22.9968 2.00000
6 -21.9420 2.00000
7 -21.6064 2.00000
8 -21.6033 2.00000
9 -21.5728 2.00000
10 -21.5703 2.00000
11 -21.4582 2.00000
12 -21.4335 2.00000
13 -20.9142 2.00000
14 -20.9119 2.00000
15 -20.8752 2.00000
16 -20.8716 2.00000
17 -20.7100 2.00000
18 -20.6396 2.00000
19 -20.6296 2.00000
20 -20.5807 2.00000
21 -20.5511 2.00000
22 -20.0617 2.00000
23 -14.9897 2.00000
24 -11.8838 2.00000
25 -11.8730 2.00000
26 -11.2453 2.00000
27 -11.2332 2.00000
28 -11.0001 2.00000
29 -10.9930 2.00000
30 -10.8766 2.00000
31 -10.8633 2.00000
32 -10.7197 2.00000
33 -10.6894 2.00000
34 -10.5681 2.00000
35 -10.5421 2.00000
36 -10.3492 2.00000
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38 -10.3164 2.00000
39 -10.3093 2.00000
40 -9.7609 2.00000
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43 -9.6098 2.00000
44 -9.5787 2.00000
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48 -9.3388 2.00000
49 -9.2918 2.00000
50 -8.7244 2.00000
51 -8.6935 2.00000
52 -8.5773 2.00000
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143 -2.9410 2.00000
144 -2.9250 2.00000
145 -2.6252 2.00000
146 -2.5712 2.00000
147 -2.3857 2.00000
148 -2.3818 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.1861 2.00000
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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 29966.58449-35747.66857 29592.53031 104.01469 35.00388 63.77951
Hartree 34362.68428-29371.47380 33508.93538 37.09380 47.10042 52.72683
E(xc) -1328.19265 -1329.69554 -1327.48579 0.31403 -0.14858 -0.07774
Local -68587.11910 60851.84339-67323.17406 -138.70416 -90.00127 -121.30909
n-local 891.01544 906.61377 908.01298 -0.83748 0.31382 3.12935
augment -22.57365 -20.41766 -24.08651 -0.41998 0.33312 0.76025
Kinetic 4566.60213 4546.06473 4503.34375 -2.56167 6.97383 -0.22651
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4424008 -20.1770245 -17.3672762 -1.1007649 -0.4247753 -1.2173882
in kB -4.9075452 -15.3699936 -13.2296476 -0.8385156 -0.3235756 -0.9273542
external PRESSURE = -11.1690621 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
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.901E+00 0.464E+01 -.142E-04 0.460E-03 0.228E-04
-.276E+02 -.125E+03 0.269E+02 0.322E+02 0.131E+03 -.276E+02 -.470E+01 -.643E+01 0.694E+00 0.354E-04 -.116E-02 -.208E-03
0.377E+02 -.828E+02 0.304E+02 -.428E+02 0.838E+02 -.348E+02 0.518E+01 -.930E+00 0.439E+01 0.322E-04 -.102E-02 -.109E-04
-.413E+02 0.111E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.853E+00 -.468E+01 -.293E-04 0.457E-03 -.534E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 -.347E-04 0.315E-03 0.167E-04
0.338E+02 -.858E+02 -.324E+02 -.388E+02 0.869E+02 0.369E+02 0.497E+01 -.107E+01 -.443E+01 -.466E-04 -.101E-02 0.190E-04
-.416E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.859E+00 -.470E+01 -.279E-04 0.315E-03 -.953E-06
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.466E+01 -.558E-05 0.460E-03 0.121E-04
0.400E+01 -.574E+02 -.606E+01 -.405E+01 0.515E+02 0.602E+01 -.168E-01 0.642E+01 0.910E-01 -.112E-03 0.213E-02 0.124E-03
0.478E+02 -.575E+03 -.865E+02 -.544E+02 0.588E+03 0.873E+02 0.651E+01 -.128E+02 -.779E+00 -.967E-03 -.906E-03 -.533E-03
-.216E+03 -.809E+03 -.545E+02 0.259E+03 0.824E+03 0.451E+02 -.439E+02 -.149E+02 0.941E+01 0.701E-02 -.462E-02 0.318E-02
0.119E+03 -.830E+03 0.346E+03 -.133E+03 0.843E+03 -.385E+03 0.146E+02 -.137E+02 0.392E+02 -.348E-02 -.428E-02 -.526E-02
0.373E+02 -.801E+03 -.324E+03 -.469E+02 0.816E+03 0.368E+03 0.954E+01 -.148E+02 -.441E+02 0.279E-02 -.481E-02 0.821E-02
0.202E+03 -.738E+03 -.267E+02 -.229E+03 0.746E+03 0.365E+02 0.273E+02 -.824E+01 -.975E+01 -.774E-02 -.673E-02 -.342E-02
0.141E+02 -.823E+03 -.271E+02 -.143E+02 0.868E+03 0.278E+02 0.292E+00 -.455E+02 -.719E+00 -.310E-03 0.813E-02 0.467E-03
-.246E+03 -.760E+03 0.239E+03 0.278E+03 0.769E+03 -.251E+03 -.317E+02 -.918E+01 0.118E+02 0.420E-02 -.614E-02 -.120E-01
-----------------------------------------------------------------------------------------------
-.655E+02 0.659E+02 0.364E+02 0.171E-12 -.409E-11 -.313E-12 0.655E+02 -.659E+02 -.363E+02 0.749E-03 -.981E-01 -.942E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50863 7.79248 0.68052 0.005142 -0.000221 -0.007475
6.51331 9.75493 4.81641 -0.005307 0.003146 0.006139
0.76070 7.78673 2.08831 0.009344 -0.001510 0.011773
0.76185 9.71146 3.44429 0.016289 0.006194 0.015392
6.57964 13.72842 4.75189 0.049801 -0.008254 0.030888
0.80559 13.63117 3.32501 -0.032343 -0.020778 -0.072351
6.50999 11.61687 0.71683 0.016599 0.004928 -0.009201
6.47982 5.81906 4.79206 0.000891 0.003819 0.008632
0.76742 11.61918 2.09752 -0.001879 0.014828 0.028994
0.73100 5.80037 3.40014 0.004399 -0.000348 -0.002996
2.68052 16.77124 5.60515 0.372212 -0.169467 -0.146322
6.51160 7.80086 6.12293 0.001442 -0.002627 -0.005568
6.51148 9.73201 10.17510 0.014675 0.004820 -0.007001
0.76340 7.83057 7.52402 0.009296 0.012098 0.008561
0.76908 9.82002 8.80834 0.001092 0.009526 -0.029476
6.52266 13.60691 10.30424 -0.004669 0.007956 0.030753
0.78039 13.74795 8.91273 0.011807 -0.034060 0.013680
6.52045 11.75419 6.08157 0.000257 0.021551 -0.010901
6.47991 5.80066 10.21524 0.003479 0.001665 0.005530
0.77034 11.81635 7.49367 0.009834 0.008538 0.002315
0.73384 5.82881 8.83175 0.004763 0.013973 -0.013121
2.67622 7.79369 0.68075 -0.000077 -0.011019 -0.010814
2.67811 9.77157 4.81477 0.004932 -0.007426 0.023185
4.59238 7.79638 2.08733 -0.003776 0.004167 0.017345
4.59808 9.71921 3.45033 -0.009782 0.017309 0.007521
2.72891 13.72545 4.70172 -0.002026 0.144020 0.131581
4.65834 13.67465 3.35133 0.079272 -0.024098 -0.046778
2.69996 11.61481 0.73757 0.005337 -0.010444 -0.008085
2.64678 5.81579 4.78998 0.000011 0.025831 0.011984
4.61597 11.64635 2.12919 0.032901 0.000458 -0.017428
4.56378 5.81026 3.40154 -0.000530 -0.003759 -0.002036
2.67464 7.80485 6.11754 0.001354 0.018995 -0.023067
2.68538 9.73721 10.18270 -0.010018 -0.017978 -0.000276
4.59174 7.81241 7.51634 -0.005958 0.002202 0.004400
4.59640 9.78833 8.80530 -0.000193 0.016877 -0.019774
2.69492 13.59615 10.32484 0.021786 -0.024208 0.040417
4.59653 13.69431 8.89941 -0.007494 -0.026417 0.009597
2.68787 11.78305 6.07829 -0.009314 -0.079403 0.017167
2.64979 5.80045 10.21655 0.000736 0.003372 0.007217
4.60231 11.77065 7.49300 -0.003594 0.009597 0.011376
4.56412 5.81887 8.82891 0.000020 0.001528 -0.009171
4.52659 16.75412 8.09903 -0.044242 0.116213 -0.000675
2.77048 15.07031 5.60477 -0.127960 0.177387 0.047823
0.86116 14.92773 2.26584 -0.000943 0.023083 -0.019608
2.56444 4.51264 5.85849 0.001638 0.017780 0.001427
0.64605 4.49058 2.34026 0.001347 -0.000748 -0.000767
2.79031 14.91670 0.50726 -0.007258 0.003814 0.021608
0.91779 15.28996 8.44156 0.019407 0.016121 -0.023009
2.56334 4.49615 0.44514 0.000415 -0.003967 0.002158
0.64859 4.54747 7.73805 0.001846 0.002604 0.000228
6.65741 14.98536 5.80684 0.018099 -0.086701 0.040101
4.71629 14.96925 2.29187 0.022582 0.000303 -0.042796
6.39398 4.51790 5.86217 0.001076 -0.003213 -0.000161
4.48062 4.50237 2.33941 0.000124 -0.005689 -0.002214
6.59929 14.93609 0.48052 -0.013670 0.012325 0.019419
4.57658 15.10078 8.08018 -0.081295 0.052251 -0.016544
6.39545 4.49611 0.44335 -0.000062 -0.005712 0.001663
4.47920 4.53154 7.74254 0.003132 -0.004720 -0.001039
0.09268 15.04152 1.62054 -0.005942 -0.011835 0.002290
7.15382 4.43603 6.51504 0.000242 -0.002802 -0.001906
1.40454 4.40064 1.68848 0.001178 -0.001603 0.000512
2.01991 15.04501 1.15147 -0.007452 0.014073 0.009164
0.70022 15.81520 7.63713 0.128841 0.019294 -0.085028
7.15386 4.40441 1.09513 0.001470 -0.002794 -0.001133
1.41133 4.45169 7.09025 0.000039 0.002338 0.001576
7.25043 15.76209 5.69432 -0.017498 0.099726 -0.063928
3.94053 15.06794 1.65176 0.001325 0.023306 -0.004023
3.32369 4.42450 6.51079 0.001179 0.005791 -0.003238
5.23901 4.41130 1.68766 0.001241 -0.003750 -0.001409
5.84027 15.05740 1.14032 -0.005833 0.007621 0.004577
3.32194 4.40742 1.09702 0.001773 -0.002881 -0.000094
5.24027 4.44257 7.09182 0.002372 -0.003578 0.000800
3.34657 19.04514 7.12392 -0.063377 0.462456 0.047993
3.35955 17.43675 7.07632 -0.090460 -0.050384 -0.047595
6.02537 17.20901 7.78734 -0.071529 0.064646 -0.038178
2.10622 17.23528 4.15292 -0.102135 0.038244 0.195957
4.22189 17.19631 9.60349 0.006727 -0.072326 0.070295
1.08383 16.81898 6.24275 -0.119055 -0.155503 0.030638
3.34154 20.03696 7.13969 0.009508 -0.335990 0.000137
4.27130 17.11065 5.06418 -0.047563 -0.320561 -0.147627
-----------------------------------------------------------------------------------
total drift: 0.039629 -0.019960 0.093811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7604876700 eV
energy without entropy= -445.6841347422 energy(sigma->0) = -445.73503669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.169 1.793
6 0.713 0.920 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.937 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.591 0.883 0.456 1.931
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.724 0.917 0.059 1.700
16 0.717 0.912 0.153 1.782
17 0.707 0.911 0.181 1.800
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.926 0.184 1.814
27 0.714 0.915 0.153 1.783
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.935 0.059 1.720
31 0.707 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.717
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.716 0.915 0.154 1.785
37 0.706 0.910 0.175 1.792
38 0.727 0.916 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.951 0.481 2.061
43 1.239 2.957 0.005 4.201
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.240 2.958 0.008 4.206
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.193
56 1.237 2.970 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.129 0.007 0.000 0.136
74 1.016 2.051 0.006 3.074
75 1.474 3.749 0.006 5.229
76 1.473 3.749 0.005 5.227
77 1.474 3.749 0.006 5.229
78 1.471 3.746 0.003 5.220
79 1.471 3.737 0.006 5.215
80 1.480 3.710 0.004 5.194
--------------------------------------------------
tot 61.80 110.33 5.03 177.17
total amount of memory used by VASP MPI-rank0 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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): 774.888
User time (sec): 773.128
System time (sec): 1.760
Elapsed time (sec): 775.017
Maximum memory used (kb): 1594912.
Average memory used (kb): N/A
Minor page faults: 182488
Major page faults: 0
Voluntary context switches: 8620