mirror of
https://github.com/triqs/dft_tools
synced 2024-06-21 20:52:25 +02:00
db16a8438d
The names of the test suites have been prefixed with an underscore to avoid name conflicts with corresponding modules. Also an attempt to make a scan of all tests has been made by creating a 'test_all.py' script that is supposed to discover all test cases and run them. Unfortunately, this does not work as expected because many tests use input files assumed to be found in the current directory, which is not true if the tests are run from a different (parent) directory. This can be fixed by either forcing the change of directory (but it seems that 'unittest' does not have this functionality) or prepending input file names with the current module directory.
1836 lines
65 KiB
Plaintext
1836 lines
65 KiB
Plaintext
vasp.5.3.3 18Dez12 (build Jan 22 2015 14:01:41) complex
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executed on gfortran date 2015.02.19 13:40:40
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running on 1 total cores
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distrk: each k-point on 1 cores, 1 groups
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distr: one band on NCORES_PER_BAND= 1 cores, 1 groups
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--------------------------------------------------------------------------------------------------------
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INCAR:
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POTCAR: PAW V_pv 07Sep2000
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POTCAR: PAW V_pv 07Sep2000
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VRHFIN =V: p6 d4 s1
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LEXCH = CA
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EATOM = 1323.7742 eV, 97.2947 Ry
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TITEL = PAW V_pv 07Sep2000
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.700 partial core radius
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POMASS = 50.941; ZVAL = 11.000 mass and valenz
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RCORE = 2.300 outmost cutoff radius
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RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
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ENMAX = 263.722; ENMIN = 197.791 eV
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RCLOC = 1.779 cutoff for local pot
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 598.473
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DEXC = 0.000
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RMAX = 2.359 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 2.430 radius for radial grids
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RDEPT = 1.700 core radius for aug-charge
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Atomic configuration
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8 entries
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n l j E occ.
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1 0 0.50 -5334.6266 2.0000
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2 0 0.50 -595.8619 2.0000
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2 1 1.50 -498.2253 6.0000
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3 0 0.50 -66.0397 2.0000
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3 1 1.50 -40.3980 6.0000
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3 2 2.50 -2.6339 4.0000
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4 0 0.50 -4.0393 1.0000
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4 3 2.50 -1.3606 0.0000
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Description
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l E TYP RCUT TYP RCUT
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1 -40.3979618 23 2.000
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1 5.4423304 23 2.000
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2 -2.6338670 23 2.300
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2 -1.2520253 23 2.300
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0 -4.0392529 23 2.300
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0 27.2116520 23 2.300
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 2 read in
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real space projection operators read in
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non local Contribution for L= 2 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 6
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number of lm-projection operators is LMMAX = 18
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PAW V_pv 07Sep2000 :
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energy of atom 1 EATOM=-1323.7742
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kinetic energy error for atom= 0.0058 (will be added to EATOM!!)
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POSCAR: V SF test
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positions in direct lattice
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velocities in cartesian coordinates
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No initial velocities read in
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exchange correlation table for LEXCH = 2
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RHO(1)= 0.500 N(1) = 2000
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RHO(2)= 100.500 N(2) = 4000
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--------------------------------------------------------------------------------------------------------
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ion position nearest neighbor table
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1 0.000 0.000 0.000-
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LATTYP: Found a body centered cubic cell.
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ALAT = 2.9878000000
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Lattice vectors:
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A1 = ( -1.4939000000, 1.4939000000, 1.4939000000)
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A2 = ( 1.4939000000, -1.4939000000, 1.4939000000)
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A3 = ( 1.4939000000, 1.4939000000, -1.4939000000)
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Analysis of symmetry for initial positions (statically):
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=====================================================================
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Subroutine PRICEL returns:
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Original cell was already a primitive cell.
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Routine SETGRP: Setting up the symmetry group for a
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body centered cubic supercell.
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Subroutine GETGRP returns: Found 48 space group operations
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(whereof 48 operations were pure point group operations)
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out of a pool of 48 trial point group operations.
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The static configuration has the point symmetry O_h .
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Analysis of symmetry for dynamics (positions and initial velocities):
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=====================================================================
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Subroutine PRICEL returns:
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Original cell was already a primitive cell.
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Routine SETGRP: Setting up the symmetry group for a
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body centered cubic supercell.
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Subroutine GETGRP returns: Found 48 space group operations
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(whereof 48 operations were pure point group operations)
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out of a pool of 48 trial point group operations.
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The dynamic configuration has the point symmetry O_h .
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irot : 1
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--------------------------------------------------------------------
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isymop: 1 0 0
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0 1 0
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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ptrans: 0.0000000 0.0000000 0.0000000
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 4
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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isymop: 0 1 0
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1 0 0
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 6
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isymop: 0 -1 0
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0 0 -1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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irot : 7
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 8
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 9
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 10
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irot : 13
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 14
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-1 0 1
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0 0 1
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 15
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irot : 16
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0 1 -1
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 17
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gtrans: 0.0000000 0.0000000 0.0000000
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 18
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 20
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 21
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0 0 1
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irot : 22
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isymop: 0 1 -1
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irot : 23
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 24
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 25
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 27
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irot : 33
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 36
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ptrans: 0.0000000 0.0000000 0.0000000
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irot : 37
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isymop: 1 0 -1
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0 0 -1
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irot : 38
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--------------------------------------------------------------------
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isymop: -1 0 1
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0 0 1
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irot : 39
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--------------------------------------------------------------------
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isymop: 0 -1 1
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ptrans: 0.0000000 0.0000000 0.0000000
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rotmap:
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|
|
|
|
|
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
|