LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-15 02:23:49 +01:00
Code Issues Releases Wiki Activity
5f9b884944
dft_tools/python/vasp/examples/simple/OUTCAR

1836 lines
65 KiB
Plaintext
Raw Normal View History

Added examples directory with one example 'simple' Apart from their direct purpose as a help to users, examples may serve as integrity tests. Eventually, one can convert them into a test suite.
2015-03-01 11:15:32 +01:00
vasp.5.3.3 18Dez12 (build Jan 22 2015 14:01:41) complex
executed on gfortran date 2015.02.19 13:40:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW V_pv 07Sep2000
POTCAR: PAW V_pv 07Sep2000
VRHFIN =V: p6 d4 s1
LEXCH = CA
EATOM = 1323.7742 eV, 97.2947 Ry
TITEL = PAW V_pv 07Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.700 partial core radius
POMASS = 50.941; ZVAL = 11.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
ENMAX = 263.722; ENMIN = 197.791 eV
RCLOC = 1.779 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 598.473
DEXC = 0.000
RMAX = 2.359 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.430 radius for radial grids
RDEPT = 1.700 core radius for aug-charge
Atomic configuration
8 entries
n l j E occ.
1 0 0.50 -5334.6266 2.0000
2 0 0.50 -595.8619 2.0000
2 1 1.50 -498.2253 6.0000
3 0 0.50 -66.0397 2.0000
3 1 1.50 -40.3980 6.0000
3 2 2.50 -2.6339 4.0000
4 0 0.50 -4.0393 1.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
1 -40.3979618 23 2.000
1 5.4423304 23 2.000
2 -2.6338670 23 2.300
2 -1.2520253 23 2.300
0 -4.0392529 23 2.300
0 27.2116520 23 2.300
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= 1 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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
PAW V_pv 07Sep2000 :
energy of atom 1 EATOM=-1323.7742
kinetic energy error for atom= 0.0058 (will be added to EATOM!!)
POSCAR: V SF test
positions in direct lattice
velocities in cartesian coordinates
No initial velocities read in
exchange correlation table for LEXCH = 2
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000-
LATTYP: Found a body centered cubic cell.
ALAT = 2.9878000000
Lattice vectors:
A1 = ( -1.4939000000, 1.4939000000, 1.4939000000)
A2 = ( 1.4939000000, -1.4939000000, 1.4939000000)
A3 = ( 1.4939000000, 1.4939000000, -1.4939000000)
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
body centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
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
body centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
irot : 1
--------------------------------------------------------------------
isymop: 1 0 0
0 1 0
0 0 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 2
--------------------------------------------------------------------
isymop: -1 0 0
0 -1 0
0 0 -1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 3
--------------------------------------------------------------------
isymop: 0 0 1
1 0 0
0 1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 4
--------------------------------------------------------------------
isymop: 0 0 -1
-1 0 0
0 -1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 5
--------------------------------------------------------------------
isymop: 0 1 0
0 0 1
1 0 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 6
--------------------------------------------------------------------
isymop: 0 -1 0
0 0 -1
-1 0 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 7
--------------------------------------------------------------------
isymop: 0 1 0
0 1 -1
-1 1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 8
--------------------------------------------------------------------
isymop: 0 -1 0
0 -1 1
1 -1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 9
--------------------------------------------------------------------
isymop: 1 0 0
1 -1 0
1 0 -1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 10
--------------------------------------------------------------------
isymop: -1 0 0
-1 1 0
-1 0 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 11
--------------------------------------------------------------------
isymop: 0 0 1
-1 0 1
0 -1 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 12
--------------------------------------------------------------------
isymop: 0 0 -1
1 0 -1
0 1 -1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 13
--------------------------------------------------------------------
isymop: 0 1 -1
1 0 -1
0 0 -1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 14
--------------------------------------------------------------------
isymop: 0 -1 1
-1 0 1
0 0 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 15
--------------------------------------------------------------------
isymop: 1 -1 0
0 -1 1
0 -1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 16
--------------------------------------------------------------------
isymop: -1 1 0
0 1 -1
0 1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 17
--------------------------------------------------------------------
isymop: -1 0 1
-1 1 0
-1 0 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 18
--------------------------------------------------------------------
isymop: 1 0 -1
1 -1 0
1 0 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 19
--------------------------------------------------------------------
isymop: 1 0 -1
1 0 0
1 -1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 20
--------------------------------------------------------------------
isymop: -1 0 1
-1 0 0
-1 1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 21
--------------------------------------------------------------------
isymop: 0 -1 1
0 0 1
-1 0 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 22
--------------------------------------------------------------------
isymop: 0 1 -1
0 0 -1
1 0 -1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 23
--------------------------------------------------------------------
isymop: -1 1 0
0 1 0
0 1 -1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 24
--------------------------------------------------------------------
isymop: 1 -1 0
0 -1 0
0 -1 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 25
--------------------------------------------------------------------
isymop: 0 0 -1
0 1 -1
1 0 -1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 26
--------------------------------------------------------------------
isymop: 0 0 1
0 -1 1
-1 0 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 27
--------------------------------------------------------------------
isymop: 0 -1 0
1 -1 0
0 -1 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 28
--------------------------------------------------------------------
isymop: 0 1 0
-1 1 0
0 1 -1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 29
--------------------------------------------------------------------
isymop: -1 0 0
-1 0 1
-1 1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 30
--------------------------------------------------------------------
isymop: 1 0 0
1 0 -1
1 -1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 31
--------------------------------------------------------------------
isymop: 1 -1 0
1 0 -1
1 0 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 32
--------------------------------------------------------------------
isymop: -1 1 0
-1 0 1
-1 0 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 33
--------------------------------------------------------------------
isymop: -1 0 1
0 -1 1
0 0 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 34
--------------------------------------------------------------------
isymop: 1 0 -1
0 1 -1
0 0 -1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 35
--------------------------------------------------------------------
isymop: 0 1 -1
-1 1 0
0 1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 36
--------------------------------------------------------------------
isymop: 0 -1 1
1 -1 0
0 -1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 37
--------------------------------------------------------------------
isymop: 1 0 -1
0 0 -1
0 1 -1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 38
--------------------------------------------------------------------
isymop: -1 0 1
0 0 1
0 -1 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 39
--------------------------------------------------------------------
isymop: 0 -1 1
0 -1 0
1 -1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 40
--------------------------------------------------------------------
isymop: 0 1 -1
0 1 0
-1 1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 41
--------------------------------------------------------------------
isymop: -1 1 0
-1 0 0
-1 0 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 42
--------------------------------------------------------------------
isymop: 1 -1 0
1 0 0
1 0 -1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 43
--------------------------------------------------------------------
isymop: -1 0 0
0 0 -1
0 -1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 44
--------------------------------------------------------------------
isymop: 1 0 0
0 0 1
0 1 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 45
--------------------------------------------------------------------
isymop: 0 -1 0
-1 0 0
0 0 -1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 46
--------------------------------------------------------------------
isymop: 0 1 0
1 0 0
0 0 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 47
--------------------------------------------------------------------
isymop: 0 0 -1
0 -1 0
-1 0 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
irot : 48
--------------------------------------------------------------------
isymop: 0 0 1
0 1 0
1 0 0
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1)
KPOINTS: k-points
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
4 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
5 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
6 -1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
7 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
8 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
9 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
10 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
11 1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
12 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
13 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
14 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
15 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
16 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
17 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
18 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
19 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
20 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
21 1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
23 1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
25 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
26 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
27 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
28 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
29 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
30 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
31 1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
32 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
33 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
34 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
35 1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
36 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
37 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
38 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
39 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
40 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
41 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
42 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
43 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
44 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
45 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
46 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 12.000000
0.333333 0.333333 0.000000 8.000000
-0.333333 0.333333 0.333333 6.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.333333 0.333333 12.000000
0.333333 0.333333 0.666667 8.000000
0.666667 -0.000000 -0.000000 6.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 9
number of dos NEDOS = 301 number of ions NIONS = 1
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 8000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 135207
dimension x,y,z NGX = 20 NGY = 20 NGZ = 20
dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 40
support grid NGXF= 80 NGYF= 80 NGZF= 80
ions per type = 1
NGX,Y,Z is equivalent to a cutoff of 12.85, 12.85, 12.85 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.70, 25.70, 25.70 a.u.
I would recommend the setting:
dimension x,y,z NGX = 19 NGY = 19 NGZ = 19
SYSTEM = V
POSCAR = V SF test
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 1 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 4.72 4.72 4.72*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 598.5 eV augmentation charge cutoff
NELM = 100; NELMIN= 5; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F 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= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000
Ionic relaxation
EDIFFG = 0.1E-04 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 =****** mass= -0.153E-27a.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 = 50.94
Ionic Valenz
ZVAL = 11.00
Atomic Wigner-Seitz radii
RWIGS = -1.00
virtual crystal weights
VCA = 1.00
NELECT = 11.0000 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 = 2; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= T 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.34 90.00
Fermi-wavevector in a.u.,A,eV,Ry = 1.535315 2.901325 32.071552 2.357193
Thomas-Fermi vector in A = 2.642121
Write flags
LWAVE = T write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT)
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 = 2 internal setting for exchange type
VOSKOWN= 0 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before 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 3
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 2 SIGMA = 0.10
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 13.34
direct lattice vectors reciprocal lattice vectors
-1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424
1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424
1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000
length of vectors
2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394
old parameters found on file WAVECAR:
energy-cutoff : 500.00
volume of cell : 13.34
direct lattice vectors reciprocal lattice vectors
-1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424
1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424
1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000
length of vectors
k-points in units of 2pi/SCALE and weight: k-points
0.00000000 0.00000000 0.00000000 0.037
0.00000000 0.33333333 0.33333333 0.444
0.33333333 0.33333333 0.66666667 0.296
0.66666667 -0.00000000 -0.00000000 0.222
k-points in reciprocal lattice and weights: k-points
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.444
0.33333333 0.33333333 0.00000000 0.296
-0.33333333 0.33333333 0.33333333 0.222
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 321
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 350
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 333
k-point 4 : -0.3333 0.3333 0.3333 plane waves: 334
maximum and minimum number of plane-waves per node : 350 321
maximum number of plane-waves: 350
maximum index in each direction:
IXMAX= 5 IYMAX= 4 IZMAX= 4
IXMIN= -5 IYMIN= -5 IZMIN= -5
WARNING: aliasing errors must be expected set NGX to 22 to avoid them
NGY is ok and might be reduce to 20
NGZ is ok and might be reduce to 20
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings
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 on root node 43541. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 207. kBytes
fftplans : 9608. kBytes
grid : 3500. kBytes
one-center: 15. kBytes
wavefun : 211. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 9 NGY = 9 NGZ = 9
(NGX = 40 NGY = 40 NGZ = 40)
gives a total of 729 points
initial charge density was supplied:
number of electron 11.0000001 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 131019 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.747
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD executed in parallel
FEWALD: cpu time 0.02: real time 0.00
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.08: real time 0.01
SETDIJ: cpu time 0.43: real time 0.05
EDDAV: cpu time 0.28: real time 0.04
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.80: real time 0.10
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3607050E+01 (-0.1329591E+03)
number of electron 11.0000001 magnetization
augmentation part 11.0000001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 101.92704955
Ewald energy TEWEN = -1061.13304792
-1/2 Hartree DENC = -255.69199547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.52081228
PAW double counting = 1565.45123275 -1547.56812874
entropy T*S EENTRO = -0.00527157
eigenvalues EBANDS = -158.87611961
atomic energy EATOM = 1323.76841912
---------------------------------------------------
free energy TOTEN = -3.60704961 eV
energy without entropy = -3.60177804 energy(sigma->0) = -3.60573172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 0.28: real time 0.03
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.28: real time 0.04
eigenvalue-minimisations : 73
total energy-change (2. order) :-0.6251543E+01 (-0.5022761E+01)
number of electron 11.0000001 magnetization
augmentation part 11.0000001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 101.92704955
Ewald energy TEWEN = -1061.13304792
-1/2 Hartree DENC = -255.69199547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.52081228
PAW double counting = 1565.45123275 -1547.56812874
entropy T*S EENTRO = -0.00933688
eigenvalues EBANDS = -165.12359716
atomic energy EATOM = 1323.76841912
---------------------------------------------------
free energy TOTEN = -9.85859248 eV
energy without entropy = -9.84925560 energy(sigma->0) = -9.85625826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 0.24: real time 0.03
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.25: real time 0.03
eigenvalue-minimisations : 63
total energy-change (2. order) :-0.1916239E+00 (-0.1867081E+00)
number of electron 11.0000001 magnetization
augmentation part 11.0000001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 101.92704955
Ewald energy TEWEN = -1061.13304792
-1/2 Hartree DENC = -255.69199547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.52081228
PAW double counting = 1565.45123275 -1547.56812874
entropy T*S EENTRO = -0.00933676
eigenvalues EBANDS = -165.31522114
atomic energy EATOM = 1323.76841912
---------------------------------------------------
free energy TOTEN = -10.05021634 eV
energy without entropy = -10.04087958 energy(sigma->0) = -10.04788215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 0.22: real time 0.03
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.22: real time 0.03
eigenvalue-minimisations : 63
total energy-change (2. order) :-0.6464665E-03 (-0.6462300E-03)
number of electron 11.0000001 magnetization
augmentation part 11.0000001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 101.92704955
Ewald energy TEWEN = -1061.13304792
-1/2 Hartree DENC = -255.69199547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.52081228
PAW double counting = 1565.45123275 -1547.56812874
entropy T*S EENTRO = -0.00933676
eigenvalues EBANDS = -165.31586761
atomic energy EATOM = 1323.76841912
---------------------------------------------------
free energy TOTEN = -10.05086281 eV
energy without entropy = -10.04152605 energy(sigma->0) = -10.04852862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 0.19: real time 0.02
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.33: real time 0.04
MIXING: cpu time 0.01: real time 0.00
--------------------------------------------
LOOP: cpu time 0.54: real time 0.07
eigenvalue-minimisations : 62
total energy-change (2. order) :-0.4900846E-05 (-0.4901315E-05)
number of electron 11.0000001 magnetization
augmentation part 4.5843479 magnetization
Broyden mixing:
rms(total) = 0.38931E+00 rms(broyden)= 0.38713E+00
rms(prec ) = 0.77935E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 101.92704955
Ewald energy TEWEN = -1061.13304792
-1/2 Hartree DENC = -255.69199547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.52081228
PAW double counting = 1565.45123275 -1547.56812874
entropy T*S EENTRO = -0.00933676
eigenvalues EBANDS = -165.31587251
atomic energy EATOM = 1323.76841912
---------------------------------------------------
free energy TOTEN = -10.05086771 eV
energy without entropy = -10.04153095 energy(sigma->0) = -10.04853352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.06: real time 0.01
SETDIJ: cpu time 0.30: real time 0.04
EDDIAG: cpu time 0.06: real time 0.01
RMM-DIIS: cpu time 0.25: real time 0.03
ORTHCH: cpu time 0.00: real time 0.00
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.32: real time 0.04
MIXING: cpu time 0.01: real time 0.00
--------------------------------------------
LOOP: cpu time 1.00: real time 0.13
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.4542073E-01 (-0.1028885E-01)
number of electron 11.0000001 magnetization
augmentation part 4.6333393 magnetization
Broyden mixing:
rms(total) = 0.32511E+00 rms(broyden)= 0.32500E+00
rms(prec ) = 0.44839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8427
1.8427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 101.92704955
Ewald energy TEWEN = -1061.13304792
-1/2 Hartree DENC = -251.49903640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.31112760
PAW double counting = 1512.01533700 -1494.93514383
entropy T*S EENTRO = -0.00953603
eigenvalues EBANDS = -168.45061607
atomic energy EATOM = 1323.76841912
---------------------------------------------------
free energy TOTEN = -10.00544698 eV
energy without entropy = -9.99591095 energy(sigma->0) = -10.00306297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.06: real time 0.01
SETDIJ: cpu time 0.30: real time 0.04
EDDIAG: cpu time 0.06: real time 0.01
RMM-DIIS: cpu time 0.20: real time 0.03
ORTHCH: cpu time 0.00: real time 0.00
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.32: real time 0.04
MIXING: cpu time 0.01: real time 0.00
--------------------------------------------
LOOP: cpu time 0.96: real time 0.12
eigenvalue-minimisations : 73
total energy-change (2. order) : 0.7787893E-02 (-0.2217404E-02)
number of electron 11.0000001 magnetization
augmentation part 4.6454380 magnetization
Broyden mixing:
rms(total) = 0.13806E+00 rms(broyden)= 0.13805E+00
rms(prec ) = 0.17948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7677
1.1386 2.3968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 101.92704955
Ewald energy TEWEN = -1061.13304792
-1/2 Hartree DENC = -250.12922671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.24893659
PAW double counting = 1442.02679998 -1425.54475140
entropy T*S EENTRO = -0.00854256
eigenvalues EBANDS = -169.15329574
atomic energy EATOM = 1323.76841912
---------------------------------------------------
free energy TOTEN = -9.99765908 eV
energy without entropy = -9.98911652 energy(sigma->0) = -9.99552344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.06: real time 0.01
SETDIJ: cpu time 0.30: real time 0.04
EDDIAG: cpu time 0.06: real time 0.01
RMM-DIIS: cpu time 0.20: real time 0.03
ORTHCH: cpu time 0.00: real time 0.00
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.32: real time 0.04
MIXING: cpu time 0.01: real time 0.00
--------------------------------------------
LOOP: cpu time 0.96: real time 0.12
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.1892672E-02 (-0.1258810E-03)
number of electron 11.0000001 magnetization
augmentation part 4.6417685 magnetization
Broyden mixing:
rms(total) = 0.59290E-02 rms(broyden)= 0.59288E-02
rms(prec ) = 0.11437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
2.4981 1.1209 1.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 101.92704955
Ewald energy TEWEN = -1061.13304792
-1/2 Hartree DENC = -250.12072559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.25453040
PAW double counting = 1402.39780367 -1386.19164756
entropy T*S EENTRO = -0.00851326
eigenvalues EBANDS = -168.88963481
atomic energy EATOM = 1323.76841912
---------------------------------------------------
free energy TOTEN = -9.99576641 eV
energy without entropy = -9.98725315 energy(sigma->0) = -9.99363810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.06: real time 0.01
SETDIJ: cpu time 0.30: real time 0.04
EDDIAG: cpu time 0.06: real time 0.01
RMM-DIIS: cpu time 0.22: real time 0.03
ORTHCH: cpu time 0.00: real time 0.00
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.32: real time 0.04
MIXING: cpu time 0.01: real time 0.00
--------------------------------------------
LOOP: cpu time 0.97: real time 0.12
eigenvalue-minimisations : 77
total energy-change (2. order) : 0.6248862E-05 (-0.4989408E-05)
number of electron 11.0000001 magnetization
augmentation part 4.6422488 magnetization
Broyden mixing:
rms(total) = 0.20071E-02 rms(broyden)= 0.20069E-02
rms(prec ) = 0.30073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
1.0381 1.1221 2.5086 2.6297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 101.92704955
Ewald energy TEWEN = -1061.13304792
-1/2 Hartree DENC = -250.07203143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.25270327
PAW double counting = 1400.68328469 -1384.48861981
entropy T*S EENTRO = -0.00844601
eigenvalues EBANDS = -168.92507162
atomic energy EATOM = 1323.76841912
---------------------------------------------------
free energy TOTEN = -9.99576016 eV
energy without entropy = -9.98731415 energy(sigma->0) = -9.99364866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.06: real time 0.01
SETDIJ: cpu time 0.30: real time 0.04
EDDIAG: cpu time 0.06: real time 0.01
RMM-DIIS: cpu time 0.16: real time 0.02
ORTHCH: cpu time 0.00: real time 0.00
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.32: real time 0.04
MIXING: cpu time 0.01: real time 0.00
--------------------------------------------
LOOP: cpu time 0.91: real time 0.11
eigenvalue-minimisations : 55
total energy-change (2. order) :-0.2638173E-05 (-0.5987658E-06)
number of electron 11.0000001 magnetization
augmentation part 4.6424864 magnetization
Broyden mixing:
rms(total) = 0.97890E-03 rms(broyden)= 0.97843E-03
rms(prec ) = 0.15974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6894
2.6464 2.5149 0.9584 1.1635 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 101.92704955
Ewald energy TEWEN = -1061.13304792
-1/2 Hartree DENC = -250.08760088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.25330069
PAW double counting = 1402.75339521 -1386.53753650
entropy T*S EENTRO = -0.00844322
eigenvalues EBANDS = -168.93129885
atomic energy EATOM = 1323.76841912
---------------------------------------------------
free energy TOTEN = -9.99576280 eV
energy without entropy = -9.98731958 energy(sigma->0) = -9.99365200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.06: real time 0.01
SETDIJ: cpu time 0.30: real time 0.04
EDDIAG: cpu time 0.06: real time 0.01
RMM-DIIS: cpu time 0.12: real time 0.01
ORTHCH: cpu time 0.00: real time 0.00
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.54: real time 0.07
eigenvalue-minimisations : 38
total energy-change (2. order) : 0.3651744E-06 (-0.1644459E-06)
number of electron 11.0000001 magnetization
augmentation part 4.6424864 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 101.92704955
Ewald energy TEWEN = -1061.13304792
-1/2 Hartree DENC = -250.10153291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.25398425
PAW double counting = 1402.64345375 -1386.42726146
entropy T*S EENTRO = -0.00845882
eigenvalues EBANDS = -168.91836799
atomic energy EATOM = 1323.76841912
---------------------------------------------------
free energy TOTEN = -9.99576244 eV
energy without entropy = -9.98730362 energy(sigma->0) = -9.99364773
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9339
(the norm of the test charge is 1.0000)
1 -46.7799
E-fermi : 5.8440 XC(G=0): -13.1912 alpha+bet :-14.7286
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.1000 2.00000
2 -31.1000 2.00000
3 -31.1000 2.00000
4 -0.8135 2.00000
5 5.9740 -0.05634
6 5.9740 -0.05634
7 5.9740 -0.05634
8 7.9863 0.00000
9 7.9863 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -31.8193 2.00000
2 -31.3230 2.00000
3 -31.1057 2.00000
4 2.1931 2.00000
5 4.7849 2.00000
6 5.8393 1.09742
7 7.8334 0.00000
8 8.2028 0.00000
9 8.5896 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -31.7500 2.00000
2 -31.7500 2.00000
3 -31.2176 2.00000
4 3.9783 2.00000
5 4.7083 2.00000
6 4.7083 2.00000
7 8.2625 0.00000
8 8.2625 0.00000
9 14.7714 0.00000
k-point 4 : -0.3333 0.3333 0.3333
band No. band energies occupation
1 -31.7199 2.00000
2 -31.5773 2.00000
3 -31.5773 2.00000
4 3.3837 2.00000
5 3.7563 2.00000
6 7.3550 0.00000
7 7.3550 0.00000
8 8.4115 0.00000
9 11.0541 0.00000
--------------------------------------------------------------------------------------------------------
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
-38.486 -0.000 -0.000 8.461 0.000 0.000 -0.000 0.000
-0.000 -38.486 -0.000 0.000 8.461 0.000 0.000 -0.000
-0.000 -0.000 -38.486 0.000 0.000 8.461 -0.000 0.000
8.461 0.000 0.000 4.876 -0.000 -0.000 0.000 -0.000
0.000 8.461 0.000 -0.000 4.876 -0.000 -0.000 0.000
0.000 0.000 8.461 -0.000 -0.000 4.876 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -5.396 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -5.396
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -5.672 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -5.672
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
1.989 -0.000 -0.000 -0.041 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.000 1.989 0.000 0.000 -0.041 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.000 0.000 1.989 0.000 0.000 -0.041 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.041 -0.000 0.000 0.141 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 -0.041 0.000 -0.000 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 -0.041 -0.000 0.000 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 3.713 -0.000 0.000 -0.000 0.000 -1.863 0.000 0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 3.713 -0.000 -0.000 -0.000 0.000 -1.863 0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.718 0.000 0.000 0.000 0.000 -1.992 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 3.713 0.000 0.000 0.000 0.000 -1.863 -0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.718 0.000 0.000 0.000 -0.000 -1.992
0.000 0.000 0.000 0.000 0.000 0.000 -1.863 0.000 0.000 0.000 -0.000 0.980 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.863 0.000 0.000 0.000 0.000 0.980 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.992 0.000 0.000 -0.000 0.000 1.097 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.863 -0.000 -0.000 0.000 0.000 0.980 -0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -1.992 0.000 -0.000 0.000 0.000 1.097
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
----------------------------------------
1 0.363 6.264 3.055 9.683
CHARGE: cpu time 0.32: real time 0.04
FORLOC: cpu time 0.01: real time 0.00
FORNL : cpu time 1.73: real time 0.22
STRESS: cpu time 0.63: real time 0.63
FORCOR: cpu time 0.01: real time 0.01
FORHAR: cpu time 0.01: real time 0.01
MIXING: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 101.92705 101.92705 101.92705
Ewald -353.71100 -353.71100 -353.71100 0.00000 0.00000 -0.00000
Hartree 83.36698 83.36698 83.36698 -0.00000 -0.00000 -0.00000
E(xc) -58.96320 -58.96320 -58.96320 -0.00000 -0.00000 -0.00000
Local 115.39901 115.39901 115.39901 -0.00000 -0.00000 -0.00000
n-local -71.87875 -72.73245 -72.73242 1.40721 -1.99586 -1.40717
augment 35.01424 35.01424 35.01424 0.00000 0.00000 0.00000
Kinetic 153.23946 146.10857 146.10852 -1.47409 2.71298 1.47403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.92928 -0.92928 -0.92928 -0.00000 0.00000 -0.00000
in kB -111.64272 -111.64272 -111.64272 -0.00000 0.00000 -0.00000
external pressure = -111.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 13.34
direct lattice vectors reciprocal lattice vectors
-1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424
1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424
1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000
length of vectors
2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.107E-13 -.450E-14 -.881E-15 0.113E-14 -.213E-14 -.237E-14 -.258E-25 0.388E-25 -.517E-25 -.206E-13 -.136E-13 0.301E-13
-----------------------------------------------------------------------------------------------
-.107E-13 -.450E-14 -.881E-15 0.113E-14 -.213E-14 -.237E-14 -.258E-25 0.388E-25 -.517E-25 -.206E-13 -.136E-13 0.301E-13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -9.99576244 eV
energy without entropy= -9.98730362 energy(sigma->0) = -9.99364773
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.04: real time 0.04
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 10.33: real time 1.98
4ORBIT: cpu time 0.00: real time 0.00
Writing non-normalized projected localized orbitals...
# of ions: 1 # of spin-components 1 # of k-points: 4 # of bands: 9
total charge
# of ion s p d tot
----------------------------------------
1 0.363 6.264 3.055 9.683
total amount of memory used by VASP on root node 43541. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 207. kBytes
fftplans : 9608. kBytes
grid : 3500. kBytes
one-center: 15. kBytes
wavefun : 211. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 10.817
User time (sec): 10.433
System time (sec): 0.384
Elapsed time (sec): 2.459
Maximum memory used (kb): 73516.
Average memory used (kb): 0.
Minor page faults: 26599
Major page faults: 0
Voluntary context switches: 156
Reference in New Issue Copy Permalink