[Pw_forum] Recurring problem when starting "from_scratch" with pw.x
Alcantara Ortigoza, Marisol
alcantar at phys.ksu.edu
Wed Apr 13 21:40:59 CEST 2005
Dear all,
I am having problems when trying to do 'scf' calculations starting from
"scratch". Strangely, if I restart a calculation, either 'rx' or 'scf',
where the starting potential and wavefunctions are copied from old
files, then there is no problem.
To test pw.x and to track the problem I tried to do a 'scf' using an old
input file (I know worked perfectly two weeks ago), I just change the
output directory. But again, it presents same error again and again.
These are input file, output file and error file:
Please let me know how to solve this problem.
Thank you very much
Marisol Alcantara Ortigoza.
=================================INPUT
FILE==============================================
&control
title = ' Cu 100 9 layers + 9 vacuum '
calculation = 'scf'
restart_mode = 'from_scratch',
tprnfor = .TRUE.,
prefix = 'cu100'
pseudo_dir='/home/ac/akara/scratch/alcantara/ncu100gga/',
outdir='/home/ac/akara/scratch/alcantara/test/'
/
&system
ibrav= 0, celldm(1) = 6.9423,
nat=9, ntyp=1,
ecutwfc = 30.0,
ecutrho = 360.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.1
startingpot = 'atomic'
startingwfc = 'atomic'
/
ATOMIC_SPECIES
Cu 63.546 Cu.pbe-d-rrkjus.UPF
ATOMIC_POSITIONS {alat}
Cu 0.000000000 0.000000000 0.008682351
Cu 0.000000000 0.500000000 0.494857015
Cu 0.000000000 0.000000000 0.998341606
Cu 0.000000000 0.500000000 1.499013527
Cu 0.000000000 0.000000000 2.000000000
Cu 0.000000000 0.500000000 2.500986473
Cu 0.000000000 0.000000000 3.001658394
Cu 0.000000000 0.500000000 3.505142985
Cu 0.000000000 0.000000000 3.991317649
K_POINTS {automatic}
15 15 01 0 0 0
CELL_PARAMETERS {cubic}
0.5 0.5 0.0
-0.5 0.5 0.0
0.0 0.0 8.0
========================================================================
==================
Program PWSCF v.2.1.2 starts ...
Today is 12Apr2005 at 17: 3:55
Parallel version (MPI)
Number of processors in use: 16
R & G space division: nprocp = 16
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
Planes per process (thick) : nr3 =360 npp = 23 ncplane = 900
Planes per process (smooth): nr3s=200 npps= 13 ncplanes= 324
Pool (dense grid) (smooth grid) (wavefct grid)
1 23 43 9635 13 14 1856 5 375
2 23 43 9635 13 14 1850 4 336
3 23 43 9637 13 14 1852 4 336
4 23 43 9645 13 14 1858 4 336
5 23 43 9635 13 14 1858 4 336
6 23 43 9645 13 15 1857 4 336
7 23 42 9624 13 15 1865 4 336
8 23 42 9616 13 15 1845 4 334
9 22 43 9637 12 15 1847 4 334
10 22 42 9616 12 15 1865 5 375
11 22 42 9616 12 15 1863 5 375
12 22 42 9618 12 15 1863 5 373
13 22 42 9618 12 15 1865 5 373
14 22 42 9618 12 14 1858 4 332
15 22 43 9667 12 14 1854 4 332
16 22 43 9633 12 15 1841 4 328
0 360 681 154095 200 233 29697 69 5547
Title:
Cu 100 9 layers + 9 vacuum
bravais-lattice index = 0
lattice parameter (a_0) = 6.9423 a.u.
unit-cell volume = 1338.3513 (a.u.)^3
number of atoms/cell = 9
number of atomic types = 1
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 360.0000 Ry
convergence threshold = 1.0E-08
beta = 0.1000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
iswitch = 0
celldm(1)= 6.942300 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.500000 0.500000 0.000000 )
a(2) = ( -0.500000 0.500000 0.000000 )
a(3) = ( 0.000000 0.000000 8.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 1.000000 0.000000 )
b(2) = ( -1.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.125000 )
PSEUDO 1 is Cu (US) zval = 11.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 899 points
The pseudopotential has 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000
0.000
0.000 0.000
atomic species valence mass pseudopotential
Cu 11.00 63.54600 Cu( 1.00)
16 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Cu tau( 1) = ( 0.0000000 0.0000000
0.0086824 )
2 Cu tau( 2) = ( 0.0000000 0.5000000
0.4948570 )
3 Cu tau( 3) = ( 0.0000000 0.0000000
0.9983416 )
4 Cu tau( 4) = ( 0.0000000 0.5000000
1.4990135 )
5 Cu tau( 5) = ( 0.0000000 0.0000000
2.0000000 )
6 Cu tau( 6) = ( 0.0000000 0.5000000
2.5009865 )
7 Cu tau( 7) = ( 0.0000000 0.0000000
3.0016584 )
8 Cu tau( 8) = ( 0.0000000 0.5000000
3.5051430 )
9 Cu tau( 9) = ( 0.0000000 0.0000000
3.9913176 )
number of k points= 36 gaussian broad. (ryd)= 0.0500 ngauss
= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk =
0.0088889
k( 2) = ( -0.0666667 0.0666667 0.0000000), wk =
0.0355556
k( 3) = ( -0.1333333 0.1333333 0.0000000), wk =
0.0355556
k( 4) = ( -0.2000000 0.2000000 0.0000000), wk =
0.0355556
k( 5) = ( -0.2666667 0.2666667 0.0000000), wk =
0.0355556
k( 6) = ( -0.3333333 0.3333333 0.0000000), wk =
0.0355556
k( 7) = ( -0.4000000 0.4000000 0.0000000), wk =
0.0355556
k( 8) = ( -0.4666667 0.4666667 0.0000000), wk =
0.0355556
k( 9) = ( 0.0000000 0.1333333 0.0000000), wk =
0.0355556
k( 10) = ( -0.0666667 0.2000000 0.0000000), wk =
0.0711111
k( 11) = ( -0.1333333 0.2666667 0.0000000), wk =
0.0711111
k( 12) = ( -0.2000000 0.3333333 0.0000000), wk =
0.0711111
k( 13) = ( -0.2666667 0.4000000 0.0000000), wk =
0.0711111
k( 14) = ( -0.3333333 0.4666667 0.0000000), wk =
0.0711111
k( 15) = ( -0.4000000 0.5333333 0.0000000), wk =
0.0711111
k( 16) = ( 0.0000000 0.2666667 0.0000000), wk =
0.0355556
k( 17) = ( -0.0666667 0.3333333 0.0000000), wk =
0.0711111
k( 18) = ( -0.1333333 0.4000000 0.0000000), wk =
0.0711111
k( 19) = ( -0.2000000 0.4666667 0.0000000), wk =
0.0711111
k( 20) = ( -0.2666667 0.5333333 0.0000000), wk =
0.0711111
k( 21) = ( -0.3333333 0.6000000 0.0000000), wk =
0.0711111
k( 22) = ( 0.0000000 0.4000000 0.0000000), wk =
0.0355556
k( 23) = ( -0.0666667 0.4666667 0.0000000), wk =
0.0711111
k( 24) = ( -0.1333333 0.5333333 0.0000000), wk =
0.0711111
k( 25) = ( -0.2000000 0.6000000 0.0000000), wk =
0.0711111
k( 26) = ( -0.2666667 0.6666667 0.0000000), wk =
0.0711111
k( 27) = ( 0.0000000 0.5333333 0.0000000), wk =
0.0355556
k( 28) = ( -0.0666667 0.6000000 0.0000000), wk =
0.0711111
k( 29) = ( -0.1333333 0.6666667 0.0000000), wk =
0.0711111
k( 30) = ( -0.2000000 0.7333333 0.0000000), wk =
0.0711111
k( 31) = ( 0.0000000 0.6666667 0.0000000), wk =
0.0355556
k( 32) = ( -0.0666667 0.7333333 0.0000000), wk =
0.0711111
k( 33) = ( -0.1333333 0.8000000 0.0000000), wk =
0.0711111
k( 34) = ( 0.0000000 0.8000000 0.0000000), wk =
0.0355556
k( 35) = ( -0.0666667 0.8666667 0.0000000), wk =
0.0711111
k( 36) = ( 0.0000000 0.9333333 0.0000000), wk =
0.0355556
G cutoff = 439.4905 ( 154095 G-vectors) FFT grid: ( 30,
30,360)
G cutoff = 146.4968 ( 29697 G-vectors) smooth grid: ( 18,
18,200)
nbndx = 236 nbnd = 59 natomwfc = 54 npwx = 262
nelec = 99.00 nkb = 117 ngl = 2724
Initial potential from superposition of free atoms
Warning: negative or imaginary starting charge -35.934602
0.000000 1
Starting wfc are atomic + 5 random wfc
total cpu time spent up to now is 179.81 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 ryd beta=0.10
Davidson diagonalization (with overlap)
WARNING: 57 eigenvalues not converged
WARNING: 56 eigenvalues not converged
WARNING: 53 eigenvalues not converged
WARNING: 48 eigenvalues not converged
WARNING: 32 eigenvalues not converged
WARNING: 25 eigenvalues not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
========================================================================
========================================= ERROR
FILE========================================================
[8] MPI Abort by user Aborting program !
[8] Aborting program!
[9] MPI Abort by user Aborting program !
[9] Aborting program!
[13] MPI Abort by user Aborting program !
[13] Aborting program!
[3] MPI Abort by user Aborting program !
[3] Aborting program!
[7] MPI Abort by user Aborting program !
[7] Aborting program!
[6] MPI Abort by user Aborting program !
[6] Aborting program!
[12] MPI Abort by user Aborting program !
[12] Aborting program!
[2] MPI Abort by user Aborting program !
[2] Aborting program!
[5] MPI Abort by user Aborting program !
[4] MPI Abort by user Aborting program !
[5] Aborting program!
[4] Aborting program!
[10] MPI Abort by user Aborting program !
[10] Aborting program!
[11] MPI Abort by user Aborting program !
[11] Aborting program!
========================================================================
==================
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