[Pw_forum] why phonon calc stops at the first mode
Yong Jiang
yjiang at asu.edu
Tue Jul 12 15:39:14 CEST 2005
Dear All,
I am doing the scf and phonon (at G) calculation on a 2x2x2 fcc Ni supercell (a
serial calc using parallel code on single node). The scf finished properly, but
the phonon calc stops at the first mode without any error/reason. Message
gives "running the phonon calculation at Gamma... done". If interested, pls
check my input and .out info as attached below.
Could you give me some hints on possible causes of such problem and how to fix
it? Thanks very much in advance for your kind help...
Best regards,
Yong
-----------------input ------------------
# self-consistent calculation for Ni with US-PP
cat > Ni.scf.in << EOF
&control
calculation='scf',
restart_mode='from_scratch',
tprnfor = .true.,
prefix='Ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=1, celldm(1) =13.31444, nat= 32, ntyp= 1,
nspin=2,
starting_magnetization(1)=0.5,
degauss=0.003,
smearing='m-p',
occupations='smearing',
ecutwfc =27.0,
ecutrho =400.0,
/
&electrons
diagonalization='cg',
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Ni 0.000 0.000 0.000
Ni 0.000 1.762 1.762
Ni 1.762 0.000 1.762
Ni 1.762 1.762 0.000
Ni 0.000 0.000 3.523
Ni 0.000 1.762 5.285
Ni 1.762 0.000 5.285
Ni 1.762 1.762 3.523
Ni 0.000 3.523 0.000
Ni 0.000 5.285 1.762
Ni 1.762 3.523 1.762
Ni 1.762 5.285 0.000
Ni 0.000 3.523 3.523
Ni 0.000 5.285 5.285
Ni 1.762 3.523 5.285
Ni 1.762 5.285 3.523
Ni 3.523 0.000 0.000
Ni 3.523 1.762 1.762
Ni 5.285 0.000 1.762
Ni 5.285 1.762 0.000
Ni 3.523 0.000 3.523
Ni 3.523 1.762 5.285
Ni 5.285 0.000 5.285
Ni 5.285 1.762 3.523
Ni 3.523 3.523 0.000
Ni 3.523 5.285 1.762
Ni 5.285 3.523 1.762
Ni 5.285 5.285 0.000
Ni 3.523 3.523 3.523
Ni 3.523 5.285 5.285
Ni 5.285 3.523 5.285
Ni 5.285 5.285 3.523
K_POINTS {automatic}
2 2 2 1 1 1
EOF
$ECHO " running the scf calculation for Ni31Al1...\c"
$PW_COMMAND < Ni.scf.in > Ni.scf.out
$ECHO " done"
# phonon calculation at Gamma
cat > Ni.phG.in << EOF
phonons of Ni at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='Ni',
amass(1)=58.6934,
outdir='$TMP_DIR/',
fildyn='Ni.dynG',
/
0.0 0.0 0.0
EOF
$ECHO " running the phonon calculation at Gamma...\c"
$PH_COMMAND < Ni.phG.in > Ni.phG.out
$ECHO " done"
--------------------scf.out-------------------
....
Writing file Ni.save for program phonon
PWSCF : 18h26m CPU time
init_run : 406.61s CPU
electrons : 65265.58s CPU
forces : 714.60s CPU
electrons : 65265.58s CPU
c_bands : 50356.50s CPU ( 44 calls,1144.466 s avg)
sum_band : 9366.84s CPU ( 44 calls, 212.883 s avg)
v_of_rho : 440.35s CPU ( 89 calls, 4.948 s avg)
newd : 5037.68s CPU ( 45 calls, 111.948 s avg)
mix_rho : 113.48s CPU ( 44 calls, 2.579 s avg)
c_bands : 50356.50s CPU ( 44 calls,1144.466 s avg)
init_us_2 : 75.39s CPU ( 720 calls, 0.105 s avg)
ccgdiagg : 37242.80s CPU ( 352 calls, 105.803 s avg)
sum_band : 9366.84s CPU ( 44 calls, 212.883 s avg)
becsum : 3.73s CPU ( 352 calls, 0.011 s avg)
addusdens : 4798.03s CPU ( 44 calls, 109.046 s avg)
wfcrot1 : 13339.67s CPU ( 352 calls, 37.897 s avg)
h_1psi : 33256.44s CPU ( 205814 calls, 0.162 s avg)
s_1psi : 12248.24s CPU ( 138230 calls, 0.089 s avg)
cdiaghg : 117.43s CPU ( 352 calls, 0.334 s avg)
h_1psi : 33256.44s CPU ( 205814 calls, 0.162 s avg)
init : 22.85s CPU ( 205814 calls, 0.000 s avg)
firstfft : 2715.70s CPU ( 205814 calls, 0.013 s avg)
secondfft : 2408.59s CPU ( 205814 calls, 0.012 s avg)
add_vuspsi : 9194.51s CPU ( 205814 calls, 0.045 s avg)
General routines
ccalbec : 18167.98s CPU ( 344404 calls, 0.053 s avg)
cft3 : 350.84s CPU ( 2331 calls, 0.151 s avg)
cft3s : 5431.43s CPU ( 479390 calls, 0.011 s avg)
interpolate : 36.53s CPU ( 178 calls, 0.205 s avg)
davcio : 74.37s CPU ( 1072 calls, 0.069 s avg)
Parallel routines
-----------------------phG.out-------------------------------
...
Representation 62 1 modes - To be done
Representation 63 2 modes - To be done
Representation 64 1 modes - To be done
PHONON : 9h19m CPU time
Alpha used in Ewald sum = 2.8000
Representation # 1 mode # 1
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ryd) = 0.0000 0.0000
iter # 1 total cpu time : 34535.4 secs av.it.: 5.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.288E-04
(STOP HERE WITHOUT ANY ERROR PROMPT)
------------------------tmp files----------------------------------
[hzh at linux1 03]$ ll tmp
total 2478664
drwxrwxr-x 2 hzh hzh 4096 Jul 12 04:29 ./
drwxr-xr-x 7 hzh hzh 4096 Jul 11 18:53 ../
-rw-rw-r-- 1 hzh hzh 46656000 Jul 12 04:28 flmixdpot1
-rw-rw-r-- 1 hzh hzh 68984832 Jul 12 04:24 Ni.bar1
-rw-rw-r-- 1 hzh hzh 68984832 Jul 12 04:26 Ni.dwf1
-rw-rw-r-- 1 hzh hzh 89872 Jul 11 18:52 Ni.igk
-rw-rw-r-- 1 hzh hzh 11664008 Jul 11 18:29 Ni.pot
-rw-rw-r-- 1 hzh hzh 2239488000 Jul 12 04:13 Ni.prd1
-rw-rw-r-- 1 hzh hzh 11664008 Jul 11 18:35 Ni.rho
-rw-rw-r-- 1 hzh hzh 524487 Jul 11 18:35 Ni.save
-rw-rw-r-- 1 hzh hzh 13 Jul 11 18:51 Ni.stat
-rw-rw-r-- 1 hzh hzh 68984832 Jul 11 18:26 Ni.wfc1
-rw-rw-r-- 1 hzh hzh 18557428 Jul 12 04:29 recover
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