[Pw_forum] Re [8] : US-PP of Au
Dear Lorenzo Thank you to reply. It is always segmentation fault. My system is 3-atoms Au cluster. this cluster forms a chain of atoms but the calculations never finished because of segmentation fault. Dear Gabriele the work was completely don with kinetic-energy cutoff=32. Ry and charge density cutoff = 320. Ry . *Forces acting on atoms (Ry/au): atom 1 type 1 force =-0.9579 -0.95790. atom 2 type 1 force = 0.00013265 -0.36860. atom 3 type 1 force =-0.36860.000132650. Total force = 0.000237 Total SCF correction = 0.000290 SCF correction compared to forces is too large, reduce conv_thr bfgs converged in 24 scf cycles and 19 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy =-262.9046471560 Ry Begin final coordinates ATOMIC_POSITIONS (angstrom) Au 1.381049485 1.381049485 0.0 Au 3.868137287 -1.139186772 0.0 Au -1.139186772 3.868137287 0.0 End final coordinates* Best wishes. Reza.Shidpour Institute for Nanoscienec and Nanotechnology, SUT -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100915/97843a52/attachment.htm
[Pw_forum] Re [7] : US-PP of Au
Dear Gabriele Thank you for your comments in pwscf forum. I performed your suggestion that ecut is set to 32 Ry. The structure was relaxed and I repeated with ecut=20 , 22 Ry. It seems that the structure did not relaxed with this point " * . ... the Fermi energy is-5.0636 ev !total energy =-262.94392529 Ry Harris-Foulkes estimate =-262.94392533 Ry estimated scf accuracy< 0.0006 Ry The total energy is the sum of the following terms: one-electron contribution =-323.90644330 Ry hartree contribution = 178.85727642 Ry xc contribution =-104.02662243 Ry ewald contribution= -13.85257067 Ry smearing contrib. (-TS) = -0.01556530 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.998E-04 0.000E+00 atom 1 type 1 force = 0.0.002237110. atom 2 type 1 force =-0.00165978 -0.001118560. atom 3 type 1 force = 0.00165978 -0.001118560. Total force = 0.003608 Total SCF correction = 0.000988 SCF correction compared to forces is too large, reduce conv_thr The maximum number of steps has been reached. End of BFGS Geometry Optimization Begin final coordinates ATOMIC_POSITIONS (angstrom) Au 0.0 0.248435531 0.0 Au -2.339313337 1.325352234 0.0 Au 2.339313337 1.325352234 0.0 End final coordinates* Questions : 1) The electron_maxstep is equaled 100. What is purpose of "number of states" ? 2) Should I consider system to be semiconducting If I want to simulate 4-atoms cluster? Best Regards, Reza.Shidpour SUT -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100913/57452288/attachment.htm
[Pw_forum] Re [6] : US-PP of Au
Dear Paolo Thank you for reply. With ecut = 72 Ry , I repeated the simulation five times. The simulation proceeded several scf iterations and several bfgs iterations but the jobs were never finished. ( I attached one of the out puts. ) Is it possible the ecut is so great that RAM is not sufficient for 3-atoms cluster ? Best regards. Reza.Shidpour SUT -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100913/09d10f15/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: Au3_relax_6.out Type: application/octet-stream Size: 53837 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100913/09d10f15/attachment-0002.obj -- next part -- A non-text attachment was scrubbed... Name: Au3_relax.in Type: application/octet-stream Size: 772 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100913/09d10f15/attachment-0003.obj
[Pw_forum] Re [5] : PP-US of Au
Dear Gabriele and Dear Paolo
Thank you for previous comments.
I used your hints and I run small cluster with only 3 atoms but the previous
problem has remained.
Input file
calculation='relax'
title='Au3Cluster'
restart_mode='from_scratch'
outdir='./tmp'
prefix='Au3'
etot_conv_thr=1.0D-4
pseudo_dir = './'
wf_collect=.true.
/
ibrav= 2, celldm(1) = 26,nat= 3, ntyp= 1,
ecutwfc =72.0, ecutrho=560.0,
occupations='smearing', smearing='fd', degauss=0.01
nspin=1,
/
electron_maxstep=100,
diagonalization='cg',
conv_thr=1.0D-6,
mixing_beta=0.1,
/
ion_dynamics='bfgs'
/
/
ATOMIC_SPECIES
Au 196.97 Au.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Au0.0000.0000.000
Au4.1100.0000.000
Au 0.000 4.1100.000
K_POINTS {automatic}
2 2 2 1 1 1
and
The Error :
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutineLine
Source
pw.x 0052089C addusdens_ 27
addusdens.f90
pw.x 004DCB76 sum_band_ 153
sum_band.f90
pw.x 0044B7D7 electrons_287
electrons.f90
pw.x 0040BA6E MAIN__ 92
pwscf.f90
pw.x 0040B8DC Unknown Unknown Unknown
libc.so.6 2AE29DCF2ABD Unknown Unknown Unknown
pw.x 0040B7D9 Unknown Unknown Unknown
Question : Is it possible that the source of error is related to be
semiconducting while I identified metal in input file with smearing keyword
?
Best Regards,
Reza.Shidpour
SUT
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[Pw_forum] Re [4] : PP-US of Au
Dear Gabriele and Dear Paolo I am very grateful to you for helping. To reply the Gabriele 's question , I mention that I use 4 cpu (Intel? Core?2 Quad Processor *Q9550* (12M Cache, 2.83 GHz, 1333 MHz FSB)). Dear gentlemans I try to perform your comments certainly and I will inform you the conclusion of process. Best Regards, Reza.Shidpour SUT -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100830/51735991/attachment.htm
[Pw_forum] Problem about applying US-PP in Au
Dear Pwscf users
I use pwscf for simulation of Au cluster (RAM = 8 GIGABYTE , PROCESSOR =
QUADCORE 2.8 , OPERATION SYSTEM =
UBUNTU 9.10) . With employing all of (ultrasoft) pseudopotentials*** *in
espresso site, I face to the segmentation
fault error but with employing a non-US pseudopotential this error
disappeares.
Would you please helping me about solving this error ?
input file :
calculation='scf'
title='Au_ Pd_surface'
restart_mode='from_scratch'
outdir='./tmp'
prefix='Au_Pd'
etot_conv_thr=1.0D-4
pseudo_dir = '/home/reza/pseudo/'
/
ibrav= 6, celldm(1) = 23.137,celldm(3)=2,nat= 72, ntyp= 1,
ecutwfc =40.0, ecutrho=400.0,
occupations='smearing',smearing='mp',degauss= 0.01,
nspin=1
/
electron_maxstep=100,
conv_thr=1.0D-6,
mixing_beta=0.5,
/
/
/
ATOMIC_SPECIES
Au 196.97 Au.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Au 00 0
Au 2.042.04 0
Au 02.04 2.04
Au 2.040 2.04
Au 4.080 0
Au 6.122.04 0
Au 4.082.04 2.04
Au 6.120 2.04
Au 8.160 0
Au 10.22.04 0
Au 8.162.04 2.04
Au 10.20 2.04
Au 04.08 0
Au 2.046.12 0
Au 06.12 2.04
Au 2.044.08 2.04
Au 4.084.08 0
Au 6.126.12 0
Au 4.086.12 2.04
Au 6.124.08 2.04
Au 8.164.08 0
Au 10.26.12 0
Au 8.166.12 2.04
Au 10.24.08 2.04
Au 08.16 0
Au 2.0410.2 0
Au 010.2 2.04
Au 2.048.16 2.04
Au 4.088.16 0
Au 6.1210.2 0
Au 4.0810.2 2.04
Au 6.128.16 2.04
Au 8.168.16 0
Au 10.210.2 0
Au 8.1610.2 2.04
Au 10.28.16 2.04
Au 00 4.08
Au 2.042.04 4.08
Au 02.04 6.12
Au 2.040 6.12
Au 4.080 4.08
Au 6.122.04 4.08
Au 4.082.04 6.12
Au 6.120 6.12
Au 8.160 4.08
Au 10.22.04 4.08
Au 8.162.04 6.12
Au 10.20 6.12
Au 04.08 4.08
Au 2.046.12 4.08
Au 06.12 6.12
Au 2.044.08 6.12
Au 4.084.08 4.08
Au 6.126.12 4.08
Au 4.086.12 6.12
Au 6.124.08 6.12
Au 8.164.08 4.08
Au 10.26.12 4.08
Au 8.166.12 6.12
Au 10.24.08 6.12
Au 08.16 4.08
Au 2.0410.2 4.08
Au 010.2 6.12
Au 2.048.16 6.12
Au 4.088.16 4.08
Au 6.1210.2 4.08
Au 4.0810.2 6.12
Au 6.128.16 6.12
Au 8.168.16 4.08
Au 10.210.2 4.08
Au 8.1610.2 6.12
Au 10.28.16 6.12
K_POINTS {automatic}
2 2 1 1 1 1
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