<br>
<p>
<span style="font-family:SimSun;"><span style="font-size:16px;color:#E53333;" class="ke-content-forecolor">Dear QE developers</span><span style="font-size:16px;color:#E53333;" class="ke-content-forecolor">,</span></span>
</p>
<p>
<span style="font-family:SimSun;"><span style="font-size:16px;color:#E53333;" class="ke-content-forecolor"> Recently I am trying to run a GW calculation of the molecule CF4. The scf calculation of CF4 finished normally.</span><span style="font-size:16px;color:#E53333;" class="ke-content-forecolor"> But the pw4gww.x always report bugs. The example01</span><span style="font-size:16px;color:#E53333;" class="ke-content-forecolor"> </span><span style="font-size:16px;color:#E53333;" class="ke-content-forecolor">of </span><span style="font-family:SimSun;white-space:normal;font-size:16px;color:#E53333;" class="ke-content-forecolor">methane</span><span style="font-family:SimSun;white-space:normal;"></span><span style="font-family:SimSun;white-space:normal;"></span><span style="font-family:SimSun;white-space:normal;font-size:16px;color:#E53333;" class="ke-content-forecolor"> </span><span style="font-size:16px;color:#E53333;" class="ke-content-forecolor"></span><span style="font-size:16px;color:#E53333;" class="ke-content-forecolor">in QEdir/GWW/examples/example01 goes very smoothly and end up </span><span style="font-size:16px;color:#E53333;" class="ke-content-forecolor">without any problem. But</span><span style="font-size:16px;color:#E53333;" class="ke-content-forecolor"> for CF4 is always wrong. I am not very familiar with the theory behind GWL code and I</span><span style="font-size:16px;color:#E53333;" class="ke-content-forecolor"> am wondering weather the input parameters is unreasonable</span><span style="font-size:16px;"><span class="ke-content-forecolor" style="color:#E53333;"> or it is the</span><span class="ke-content-forecolor" style="color:#E53333;"> code's bugs?</span></span><br>
</span>
</p>
<p>
<span style="font-family:SimSun;font-size:16px;color:#E53333;" class="ke-content-forecolor">The input paramers of pw.x and pw4gww.x below:</span>
</p>
<p>
<span style="font-family:SimSun;"></span>
</p>
<p>
<span style="font-family:SimSun;">&control<br>
calculation = 'scf',<br>
restart_mode='from_scratch',<br>
prefix='CF4',<br>
tprnfor = .true.,<br>
pseudo_dir = '/home/chenxi/q-e-qe.6.3-rc2/pseudo',<br>
/<br>
&system<br>
ibrav= 1,<br>
celldm(1) =10.0,<br>
nat=5,<br>
ntyp= 2,<br>
ecutwfc =40.0,<br>
nbnd=24<br>
/<br>
&electrons<br>
diagonalization='cg'<br>
mixing_beta = 0.5,<br>
conv_thr = 1.0d-8<br>
/<br>
ATOMIC_SPECIES<br>
F 1.0 F.pbe-n-kjpaw_psl.0.1.UPF<br>
C 12.0 C.pbe-n-kjpaw_psl.0.1.UPF<br>
ATOMIC_POSITIONS {angstrom}<br>
F 0.77638 0.77638 0.77638<br>
F -0.77638 -0.77638 0.77638<br>
F 0.77638 -0.77638 -0.77638<br>
F -0.77638 0.77638 -0.77638<br>
C 0.000000000 0.000000000 0.000000000</span>
</p>
<p>
<span style="font-family:SimSun;"><br>
</span><span style="font-family:SimSun;">
<p>
&inputpw4gww <br>
prefix='CF4'<br>
num_nbndv(1)=16<br>
num_nbnds=24<br>
l_truncated_coulomb=.true.<br>
truncation_radius=7.5d0<br>
numw_prod=50<br>
/<br>
<br>
</p><p>
<br>
</p>
<p>
<span style="font-size:18px;"> <span class="ke-content-forecolor" style="color:#E53333;">The output file of pw4gww.x is showed below. </span></span><span style="font-size:18px;color:#E53333;" class="ke-content-forecolor">At the end of terminal, there is the sentence "</span><span style="font-size:18px;color:#E53333;" class="ke-content-forecolor">line 305 of file dft_exchange.f90 </span><span style="font-size:18px;color:#E53333;" class="ke-content-forecolor">Fortran runtime error: 试图 DEALLOCATE 未分配的‘becpr’". Because of the language settings of my computer, there is several Chinese characters in it. The meaning of this sentence is about "attempt to DEALLOCATE unallocated 'becpr'". And I find that the code always stops at the point of calculating <em>global s vectors</em>.</span>
</p>
</span></p>
<p>
<br>
Program PW4GWW v.6.3 starts on 6Nov2018 at 23:46:29 <br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>
URL http://www.quantum-espresso.org", <br>
in publications or presentations arising from this work. More details at<br>
http://www.quantum-espresso.org/quote<br>
<br>
Parallel version (MPI), running on 4 processors<br>
<br>
MPI processes distributed on 1 nodes<br>
R & G space division: proc/nbgrp/npool/nimage = 4<br>
<br>
Reading data from directory:<br>
./CF4.save/<br>
<br>
IMPORTANT: XC functional enforced from input :<br>
Exchange-correlation = PBE ( 1 4 3 4 0 0)<br>
Any further DFT definition will be discarded<br>
Please, verify this is what you really want<br>
<br>
file F.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2S 2P renormalized<br>
file C.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized<br>
<br>
Parallelization info<br>
--------------------<br>
sticks: dense smooth PW G-vecs: dense smooth PW<br>
Min 318 318 79 8565 8565 1083<br>
Max 322 322 84 8568 8568 1086<br>
Sum 1281 1281 325 34265 34265 4337<br>
<br>
<br>
Check: negative/imaginary core charge= -0.001242 0.000000<br>
<br>
negative rho (up, down): 2.354E-03 0.000E+00<br>
nkstot= 1<br>
after first init<br>
after g stuff<br>
after wfc waves<br>
after davcio<br>
<br>
<br>
bravais-lattice index = 1<br>
lattice parameter (alat) = 10.0000 a.u.<br>
unit-cell volume = 1000.0000 (a.u.)^3<br>
number of atoms/cell = 5<br>
number of atomic types = 2<br>
number of electrons = 32.00<br>
number of Kohn-Sham states= 24<br>
kinetic-energy cutoff = 40.0000 Ry<br>
charge density cutoff = 160.0000 Ry<br>
Exchange-correlation = PBE ( 1 4 3 4 0 0)<br>
<br>
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000<br>
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br>
<br>
crystal axes: (cart. coord. in units of alat)<br>
a(1) = ( 1.000000 0.000000 0.000000 ) <br>
a(2) = ( 0.000000 1.000000 0.000000 ) <br>
a(3) = ( 0.000000 0.000000 1.000000 ) <br>
<br>
reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
b(1) = ( 1.000000 0.000000 0.000000 ) <br>
b(2) = ( 0.000000 1.000000 0.000000 ) <br>
b(3) = ( 0.000000 0.000000 1.000000 ) <br>
<br>
<br>
PseudoPot. # 1 for F read from file:<br>
/home/chenxi/q-e-qe.6.3-rc2/pseudo/F.pbe-n-kjpaw_psl.0.1.UPF<br>
MD5 check sum: e64c2078bedb42d097cddd664faeb3ba<br>
Pseudo is Projector augmented-wave + core cor, Zval = 7.0<br>
Generated using "atomic" code by A. Dal Corso v.6.3<br>
Shape of augmentation charge: PSQ<br>
Using radial grid of 1105 points, 4 beta functions with: <br>
l(1) = 0<br>
l(2) = 0<br>
l(3) = 1<br>
l(4) = 1<br>
Q(r) pseudized with 0 coefficients <br>
<br>
<br>
PseudoPot. # 2 for C read from file:<br>
/home/chenxi/q-e-qe.6.3-rc2/pseudo/C.pbe-n-kjpaw_psl.0.1.UPF<br>
MD5 check sum: 0cb641972fb3ec3bdffe56284d45d2bb<br>
Pseudo is Projector augmented-wave + core cor, Zval = 4.0<br>
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415<br>
Shape of augmentation charge: BESSEL<br>
Using radial grid of 1073 points, 4 beta functions with: <br>
l(1) = 0<br>
l(2) = 0<br>
l(3) = 1<br>
l(4) = 1<br>
Q(r) pseudized with 0 coefficients <br>
<br>
<br>
atomic species valence mass pseudopotential<br>
F 7.00 1.00000 F ( 1.00)<br>
C 4.00 12.00000 C ( 1.00)<br>
<br>
24 Sym. Ops. (no inversion) found<br>
<br>
<br>
<br>
Cartesian axes<br>
<br>
site n. atom positions (alat units)<br>
1 F tau( 1) = ( 0.1467146 0.1467146 0.1467146 )<br>
2 F tau( 2) = ( -0.1467146 -0.1467146 0.1467146 )<br>
3 F tau( 3) = ( 0.1467146 -0.1467146 -0.1467146 )<br>
4 F tau( 4) = ( -0.1467146 0.1467146 -0.1467146 )<br>
5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 )<br>
<br>
number of k points= 1<br>
cart. coord. in units 2pi/alat<br>
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000<br>
<br>
Dense grid: 17133 G-vectors FFT dimensions: ( 45, 45, 45)<br>
<br>
Check: negative/imaginary core charge= -0.001242 0.000000<br>
<br>
k = 0.0000 0.0000 0.0000 band energies (ev):<br>
<br>
-31.6524 -28.8129 -28.8129 -28.8128 -15.3437 -12.8537 -12.8537 -12.8536<br>
-9.3158 -9.3158 -8.6925 -8.6925 -8.6925 -7.5293 -7.5292 -7.5292<br>
-0.6765 4.1744 4.1746 4.1751 4.4104 4.4109 5.5380 6.0282<br>
<br>
highest occupied, lowest unoccupied level (ev): -7.5292 -0.6765<br>
MAX_NGM: 543 4283<br>
KS energy: 1 -31.652572138362142 <br>
KS energy: 2 -28.812825764172231 <br>
KS energy: 3 -28.812917603410966 <br>
KS energy: 4 -28.812881862847281 <br>
KS energy: 5 -15.343821451407955 <br>
KS energy: 6 -12.853784884440783 <br>
KS energy: 7 -12.853753389904515 <br>
KS energy: 8 -12.853737234518656 <br>
KS energy: 9 -9.3156726859810721 <br>
KS energy: 10 -9.3156780231636542 <br>
KS energy: 11 -8.6924181711020552 <br>
KS energy: 12 -8.6923994166909662 <br>
KS energy: 13 -8.6924213051736405 <br>
KS energy: 14 -7.5291070172900021 <br>
KS energy: 15 -7.5291063452222025 <br>
KS energy: 16 -7.5291319972629855 <br>
KS energy: 17 -0.67651193965538980 <br>
KS energy: 18 4.1743478298332599 <br>
KS energy: 19 4.1745082455510474 <br>
KS energy: 20 4.1750527093728858 <br>
KS energy: 21 4.4103970098852550 <br>
KS energy: 22 4.4109212381639971 <br>
KS energy: 23 5.5379649890046672 <br>
KS energy: 24 6.0279686301210793 <br>
<br>
negative rho (up, down): 2.354E-03 0.000E+00<br>
Routine energies_xc : 1 -24.490408095370913 <br>
Routine energies_xc : 2 -26.733385239878967 <br>
Routine energies_xc : 3 -26.733275869935483 <br>
Routine energies_xc : 4 -26.733340729067795 <br>
Routine energies_xc : 5 -19.995078951232149 <br>
Routine energies_xc : 6 -16.490808540002512 <br>
Routine energies_xc : 7 -16.490815893031254 <br>
Routine energies_xc : 8 -16.490833496434199 <br>
Routine energies_xc : 9 -14.872893993191791 <br>
Routine energies_xc : 10 -14.872947015464321 <br>
Routine energies_xc : 11 -15.184964173967089 <br>
Routine energies_xc : 12 -15.184984520426486 <br>
Routine energies_xc : 13 -15.184955297222560 <br>
Routine energies_xc : 14 -15.456971745803267 <br>
Routine energies_xc : 15 -15.456954456720581 <br>
Routine energies_xc : 16 -15.456943956185880 <br>
Routine energies_xc : 17 -6.9782449887623574 <br>
Routine energies_xc : 18 -8.9721729972785198 <br>
Routine energies_xc : 19 -8.8913980421198175 <br>
Routine energies_xc : 20 -9.0910109485332651 <br>
Routine energies_xc : 21 -5.9063564432745430 <br>
Routine energies_xc : 22 -5.9060975688420809 <br>
Routine energies_xc : 23 -10.004179379351926 <br>
Routine energies_xc : 24 -14.854138283224593 <br>
Routine energies_h : 1 143.61941616321869 <br>
Routine energies_h : 2 146.35685517935121 <br>
Routine energies_h : 3 146.35631329618121 <br>
Routine energies_h : 4 146.35664800625975 <br>
Routine energies_h : 5 109.07817453635521 <br>
Routine energies_h : 6 92.886679493463163 <br>
Routine energies_h : 7 92.886668169386965 <br>
Routine energies_h : 8 92.886539913775309 <br>
Routine energies_h : 9 79.883833665981882 <br>
Routine energies_h : 10 79.883711684724034 <br>
Routine energies_h : 11 81.019602983799487 <br>
Routine energies_h : 12 81.019429535375409 <br>
Routine energies_h : 13 81.019422573145221 <br>
Routine energies_h : 14 80.813998542906646 <br>
Routine energies_h : 15 80.813921968016246 <br>
Routine energies_h : 16 80.813852848170541 <br>
Routine energies_h : 17 -7.4575123705310533 <br>
Routine energies_h : 18 21.980542793344874 <br>
Routine energies_h : 19 21.018961347486652 <br>
Routine energies_h : 20 23.398179381164059 <br>
Routine energies_h : 21 -10.681784709221272 <br>
Routine energies_h : 22 -10.698788182003089 <br>
Routine energies_h : 23 22.035695515617007 <br>
Routine energies_h : 24 81.078747805277857 <br>
stop_clock: clock # 18 for h_psi not running<br>
Transform to real wfcs<br>
MATRIX BIG1<br>
NRS 45 45 45<br>
NRXS 45 45 45<br>
Calculate grid<br>
MATRIX BIG2<br>
MATRIX IIW 1<br>
MATRIX JJW 1<br>
Calculate US<br>
Out of matrix_wannier_gamma_big<br>
LOCALIZING WANNIER FUNCTIONS:<br>
Spread 259.38548358480278 149.43924823817619 <br>
Spread 300.30651597218394 259.38548358480278 <br>
Spread 302.81185879329286 300.30651597218394 <br>
Spread 302.88836806269717 302.81185879329286 <br>
Spread 302.88906625993877 302.88836806269717 <br>
Spread 302.88908127391426 302.88906625993877 <br>
Spread 302.88908513363077 302.88908127391426 <br>
Spread 302.88908867387909 302.88908513363077 <br>
Spread 302.88909206042882 302.88908867387909 <br>
Spread 302.88909529661601 302.88909206042882 <br>
Spread 302.88909838858962 302.88909529661601 <br>
Spread 302.88910134341171 302.88909838858962 <br>
Spread 302.88910416823836 302.88910134341171 <br>
Spread 302.88910687012481 302.88910416823836 <br>
Spread 302.88910945593915 302.88910687012481 <br>
Spread 302.88911193230257 302.88910945593915 <br>
Spread 302.88911430555066 302.88911193230257 <br>
Spread 302.88911658170781 302.88911430555066 <br>
Spread 302.88911876647080 302.88911658170781 <br>
Spread 302.88912086520457 302.88911876647080 <br>
Spread 302.88912288294307 302.88912086520457 <br>
Spread 302.88912482439633 302.88912288294307 <br>
Spread 302.88912669395933 302.88912482439633 <br>
Spread 302.88912849572654 302.88912669395933 <br>
Spread 302.88913023350568 302.88912849572654 <br>
Spread 302.88913191083299 302.88913023350568 <br>
Spread 302.88913353099059 302.88913191083299 <br>
Spread 302.88913509702047 302.88913353099059 <br>
Spread 302.88913661174178 302.88913509702047 <br>
Spread 302.88913807776521 302.88913661174178 <br>
Spread 302.88913949750793 302.88913807776521 <br>
Spread 302.88914087320660 302.88913949750793 <br>
Spread 302.88914220693113 302.88914087320660 <br>
Spread 302.88914350059582 302.88914220693113 <br>
Spread 302.88914475597090 302.88914350059582 <br>
Spread 302.88914597469432 302.88914475597090 <br>
Spread 302.88914715827906 302.88914597469432 <br>
Spread 302.88914830812422 302.88914715827906 <br>
Spread 302.88914942552287 302.88914830812422 <br>
Spread 302.88915051166981 302.88914942552287 <br>
Center Wannier: 8.2939017575197411 8.3245590755959959 8.3245590755959959 <br>
Center Wannier: 8.3245997152002875 1.6891798634045774 1.6891798634045774 <br>
Center Wannier: 1.7028794123936952 1.6931837293187200 1.6931837293187200 <br>
Center Wannier: 1.6840113058957238 8.2918211190473379 8.2918211190473379 <br>
Center Wannier: 8.5880672830676961 1.3984875957407359 1.3984875957407359 <br>
Center Wannier: 0.91400667223227661 9.1110985253836745 9.1110985253836745 <br>
Center Wannier: 9.0763471581024255 0.90857419908873327 0.90857419908873327 <br>
Center Wannier: 8.6021410226379480 1.4085179506251535 1.4085179506251535 <br>
Center Wannier: 1.3987980750423246 8.5998712750186463 8.5998712750186463 <br>
Center Wannier: 0.89395464314568895 0.90423991503425949 0.90423991503425949 <br>
Center Wannier: 1.3992375386817741 1.3985546598284482 1.3985546598284482 <br>
Center Wannier: 9.1093834498269732 9.0764694414469709 9.0764694414469709 <br>
Center Wannier: 1.4095592205682281 8.5984728180835575 8.5984728180835575 <br>
Center Wannier: 8.5971719531005384 8.6017128600840991 8.6017128600840991 <br>
Center Wannier: 1.4047192772831334 1.4077470623879373 1.4077470623879373 <br>
Center Wannier: 8.5997911579694186 8.5880715822572107 8.5880715822572107 <br>
USE RESTART: 1<br>
Call initialize_fft_custom<br>
24 24 24<br>
24 24 24<br>
<br>
Planes per process (custom) : nr3t = 24 nr3p = 6 ncplane = 576<br>
<br>
Proc/ planes cols G <br>
<br>
1 6 82 1086<br>
2 6 80 1084<br>
3 6 79 1083<br>
4 6 84 1084<br>
tot 24 325 4337<br>
<br>
Number of projected orthonormalized plane waves: 81<br>
FK state: 1 3456 543 81<br>
FK GS 47<br>
FK state: 2 3456 543 81<br>
FK GS 44<br>
FK state: 3 3456 543 81<br>
FK GS 43<br>
FK state: 4 3456 543 81<br>
FK GS 41<br>
FK state: 5 3456 543 81<br>
FK GS 42<br>
FK state: 6 3456 543 81<br>
FK GS 26<br>
FK state: 7 3456 543 81<br>
FK GS 12<br>
FK state: 8 3456 543 81<br>
FK GS 10<br>
FK state: 9 3456 543 81<br>
FK GS 19<br>
FK state: 10 3456 543 81<br>
FK GS 17<br>
FK state: 11 3456 543 81<br>
FK GS 12<br>
FK state: 12 3456 543 81<br>
FK GS 13<br>
FK state: 13 3456 543 81<br>
FK GS 6<br>
FK state: 14 3456 543 81<br>
FK GS 11<br>
FK state: 15 3456 543 81<br>
FK GS 5<br>
FK state: 16 3456 543 81<br>
FK GS 6<br>
Calculate FK matrix<br>
f_conduction : 0.45s CPU 0.50s WALL ( 1 calls)<br>
NUMW_PROD_ALL 50<br>
ATT1 354<br>
ATT2 354<br>
ATT3 354<br>
ATT4 354<br>
ATT5 354<br>
POLARIZABILITY eigen: 1 4.0705335453180300 <br>
POLARIZABILITY eigen: 2 4.0720575580838378 <br>
POLARIZABILITY eigen: 3 4.0745143070434224 <br>
POLARIZABILITY eigen: 4 4.3874854265481300 <br>
POLARIZABILITY eigen: 5 4.4779489548309623 <br>
POLARIZABILITY eigen: 6 4.4796759574227156 <br>
POLARIZABILITY eigen: 7 4.4807982679424310 <br>
POLARIZABILITY eigen: 8 4.5352345232966318 <br>
POLARIZABILITY eigen: 9 4.5391335955448255 <br>
POLARIZABILITY eigen: 10 5.3942219371437794 <br>
POLARIZABILITY eigen: 11 8.0314317011077616 <br>
POLARIZABILITY eigen: 12 8.0367211844923521 <br>
POLARIZABILITY eigen: 13 8.0383714330751364 <br>
POLARIZABILITY eigen: 14 8.8578695972811570 <br>
POLARIZABILITY eigen: 15 8.8670104134757803 <br>
POLARIZABILITY eigen: 16 8.8751024950172361 <br>
POLARIZABILITY eigen: 17 8.8852475144812182 <br>
POLARIZABILITY eigen: 18 8.8877951957039674 <br>
POLARIZABILITY eigen: 19 8.9753507984510978 <br>
POLARIZABILITY eigen: 20 8.9785517935859396 <br>
POLARIZABILITY eigen: 21 8.9805531409094836 <br>
POLARIZABILITY eigen: 22 9.0837839253612600 <br>
POLARIZABILITY eigen: 23 9.3754317432299406 <br>
POLARIZABILITY eigen: 24 9.3815929125618904 <br>
POLARIZABILITY eigen: 25 9.3847810530453852 <br>
POLARIZABILITY eigen: 26 9.5795272411856676 <br>
POLARIZABILITY eigen: 27 9.5813354023178920 <br>
POLARIZABILITY eigen: 28 9.5830018855999626 <br>
POLARIZABILITY eigen: 29 9.6240945866114718 <br>
POLARIZABILITY eigen: 30 9.6306276359966301 <br>
POLARIZABILITY eigen: 31 10.669116399197213 <br>
POLARIZABILITY eigen: 32 10.674051957163782 <br>
POLARIZABILITY eigen: 33 10.675609837710830 <br>
POLARIZABILITY eigen: 34 10.762574986463967 <br>
POLARIZABILITY eigen: 35 41.092243558419725 <br>
POLARIZABILITY eigen: 36 41.292738430395573 <br>
POLARIZABILITY eigen: 37 41.298067920984749 <br>
POLARIZABILITY eigen: 38 41.405851241156455 <br>
POLARIZABILITY eigen: 39 41.411278162375311 <br>
POLARIZABILITY eigen: 40 41.414360122990004 <br>
POLARIZABILITY eigen: 41 41.452437409950136 <br>
POLARIZABILITY eigen: 42 41.454051278149663 <br>
POLARIZABILITY eigen: 43 41.459145660979502 <br>
POLARIZABILITY eigen: 44 41.796853938017492 <br>
POLARIZABILITY eigen: 45 41.798310581641928 <br>
POLARIZABILITY eigen: 46 41.799023442726025 <br>
POLARIZABILITY eigen: 47 102.83082210530421 <br>
POLARIZABILITY eigen: 48 105.00676528172588 <br>
POLARIZABILITY eigen: 49 105.00929171800129 <br>
POLARIZABILITY eigen: 50 105.01058398809971 <br>
NGM MAX: 543 4283<br>
Routine wannier_uterms : start<br>
NGM MAX: 543 4283<br>
uterms iiw 1<br>
uterms jjw 1<br>
USE RESTART: 2 LANCZOS RESTART:0<br>
Routine pola_basis_lanczos<br>
24 24 24<br>
24 24 24<br>
<br>
Planes per process (custom) : nr3t = 24 nr3p = 6 ncplane = 576<br>
<br>
Proc/ planes cols G <br>
<br>
1 6 82 1086<br>
2 6 80 1084<br>
3 6 79 1083<br>
4 6 84 1084<br>
tot 24 325 4337<br>
<br>
EIGEN T LOCAL: 1 1 4.4057188406783857E-003<br>
EIGEN T LOCAL: 1 50 210.53417173073578 <br>
pola_basis update merge-split 1 1<br>
pola_basis update merge-split 2 1<br>
pola_basis update merge-split 3 1<br>
pola_basis update merge-split 4 1<br>
EIGEN T LOCAL: 5 1 1.3250559137979179E-002<br>
EIGEN T LOCAL: 5 50 80.134145081657806 <br>
pola_basis update merge-split 5 5<br>
pola_basis update merge-split 6 5<br>
pola_basis update merge-split 7 5<br>
pola_basis update merge-split 8 5<br>
EIGEN T LOCAL: 9 1 1.6512976127965866E-002<br>
EIGEN T LOCAL: 9 50 80.201541094579326 <br>
pola_basis update merge-split 9 9<br>
pola_basis update merge-split 10 9<br>
pola_basis update merge-split 11 9<br>
pola_basis update merge-split 12 9<br>
EIGEN T LOCAL: 13 1 1.9665421450310874E-002<br>
EIGEN T LOCAL: 13 50 80.176627035447538 <br>
pola_basis update merge-split 13 13<br>
pola_basis update merge-split 14 13<br>
pola_basis update merge-split 15 13<br>
pola_basis update merge-split 16 13<br>
USE RESTART: 2 LANCZOS_RESTART:1<br>
EIGEN GLOBAL: 1 1.8064452167916017E-006<br>
EIGEN GLOBAL: 50 44402.823294642207 <br>
orthonormalize_two_manifolds: basis dimension: 29<br>
EIGEN GLOBAL: 1 1.1730293517583074E-006<br>
EIGEN GLOBAL: 50 44330.780498153428 <br>
orthonormalize_two_manifolds: basis dimension: 43<br>
EIGEN GLOBAL: 1 1.0129853600557298E-006<br>
EIGEN GLOBAL: 50 44145.905035630523 <br>
orthonormalize_two_manifolds: basis dimension: 57<br>
EIGEN GLOBAL: 1 1.0313321240515752E-005<br>
EIGEN GLOBAL: 50 1610.8617367342613 <br>
orthonormalize_two_manifolds: basis dimension: 70<br>
EIGEN GLOBAL: 1 1.1141030051722675E-004<br>
EIGEN GLOBAL: 50 5953.6630526909294 <br>
orthonormalize_two_manifolds: basis dimension: 86<br>
EIGEN GLOBAL: 1 4.1009685784284896E-005<br>
EIGEN GLOBAL: 50 5528.5095198859790 <br>
orthonormalize_two_manifolds: basis dimension: 100<br>
EIGEN GLOBAL: 1 2.0267652762351351E-005<br>
EIGEN GLOBAL: 50 1313.4797769521006 <br>
orthonormalize_two_manifolds: basis dimension: 108<br>
EIGEN GLOBAL: 1 3.3549538907893266E-006<br>
EIGEN GLOBAL: 50 1595.7334732052443 <br>
orthonormalize_two_manifolds: basis dimension: 118<br>
EIGEN GLOBAL: 1 1.6470884329806598E-005<br>
EIGEN GLOBAL: 50 5785.7769560893039 <br>
orthonormalize_two_manifolds: basis dimension: 133<br>
EIGEN GLOBAL: 1 7.3525879781943118E-006<br>
EIGEN GLOBAL: 50 1586.6133843208220 <br>
orthonormalize_two_manifolds: basis dimension: 143<br>
EIGEN GLOBAL: 1 1.5617497295259042E-005<br>
EIGEN GLOBAL: 50 5585.4310265969589 <br>
orthonormalize_two_manifolds: basis dimension: 158<br>
EIGEN GLOBAL: 1 5.0117355633342216E-006<br>
EIGEN GLOBAL: 50 1313.2621387683455 <br>
orthonormalize_two_manifolds: basis dimension: 166<br>
EIGEN GLOBAL: 1 6.2952008081072698E-006<br>
EIGEN GLOBAL: 50 1641.1703462690168 <br>
orthonormalize_two_manifolds: basis dimension: 176<br>
EIGEN GLOBAL: 1 4.4595098745235801E-006<br>
EIGEN GLOBAL: 50 1282.0403879160144 <br>
orthonormalize_two_manifolds: basis dimension: 184<br>
EIGEN GLOBAL: 1 2.1274153934578065E-006<br>
EIGEN GLOBAL: 50 1273.8635402862756 <br>
orthonormalize_two_manifolds: basis dimension: 192<br>
TOTAL NUMBER OF GLOBAL T VECTORS: 192<br>
lanczos_state: 1 1<br>
USE RESTART: 2 LANCZOS_RESTART:2<br>
Routine self_basis_lanczos<br>
24 24 24<br>
24 24 24<br>
<br>
Planes per process (custom) : nr3t = 24 nr3p = 6 ncplane = 576<br>
<br>
Proc/ planes cols G <br>
<br>
1 6 82 1086<br>
2 6 80 1084<br>
3 6 79 1083<br>
4 6 84 1084<br>
tot 24 325 4337<br>
<br>
EIGEN S LOCAL: 1 1 2.2961993448882961E-005<br>
EIGEN S LOCAL: 1 50 4.3481826147274121E-003<br>
EIGEN S LOCAL: 5 1 1.1868495754072480E-005<br>
EIGEN S LOCAL: 5 50 5.3993988696503835E-003<br>
EIGEN S LOCAL: 9 1 9.9867720632163193E-006<br>
EIGEN S LOCAL: 9 50 2.4010669519035472E-003<br>
EIGEN S LOCAL: 13 1 8.6706280450641700E-006<br>
EIGEN S LOCAL: 13 50 1.7389982604648405E-003<br>
EIGEN S LOCAL: 17 1 6.9656568246629864E-006<br>
EIGEN S LOCAL: 17 50 8.1909519204515608E-004<br>
EIGEN S LOCAL: 21 1 2.4608007999425578E-006<br>
EIGEN S LOCAL: 21 50 8.1096021808095748E-004<br>
self_basis : 0.13s CPU 0.15s WALL ( 1 calls)<br>
sl_loop : 0.13s CPU 0.15s WALL ( 6 calls)<br>
USE RESTART: 2 LANCZOS_RESTART:3<br>
EIGEN GLOBAL: 1 8.1204671537771296E-013<br>
EIGEN GLOBAL: 50 1.3423740490438639E-006<br>
orthonormalize_two_manifolds: basis dimension: 99<br>
EIGEN GLOBAL: 1 7.6370860234848156E-013<br>
EIGEN GLOBAL: 50 2.3836932710318246E-007<br>
orthonormalize_two_manifolds: basis dimension: 147<br>
EIGEN GLOBAL: 1 1.1340628297985306E-012<br>
EIGEN GLOBAL: 50 5.4870007546399772E-008<br>
orthonormalize_two_manifolds: basis dimension: 197<br>
EIGEN GLOBAL: 1 1.8451381252041672E-011<br>
EIGEN GLOBAL: 50 4.6431545965593227E-007<br>
orthonormalize_two_manifolds: basis dimension: 247<br>
EIGEN GLOBAL: 1 1.4119979779676767E-012<br>
EIGEN GLOBAL: 50 6.0239856702147309E-008<br>
orthonormalize_two_manifolds: basis dimension: 297<br>
EIGEN GLOBAL: 1 3.7559613388648493E-012<br>
EIGEN GLOBAL: 50 3.5213174396838200E-008<br>
orthonormalize_two_manifolds: basis dimension: 347<br>
EIGEN GLOBAL: 1 9.8100622179747405E-013<br>
EIGEN GLOBAL: 50 2.4799582959013690E-008<br>
orthonormalize_two_manifolds: basis dimension: 396<br>
EIGEN GLOBAL: 1 1.7409865033439980E-012<br>
EIGEN GLOBAL: 50 3.1123315449821477E-008<br>
orthonormalize_two_manifolds: basis dimension: 446<br>
EIGEN GLOBAL: 1 1.3453742586998830E-012<br>
EIGEN GLOBAL: 50 1.4962802452175777E-008<br>
orthonormalize_two_manifolds: basis dimension: 496<br>
EIGEN GLOBAL: 1 9.5510920044178785E-013<br>
EIGEN GLOBAL: 50 2.1870593979639143E-009<br>
orthonormalize_two_manifolds: basis dimension: 545<br>
EIGEN GLOBAL: 1 7.9298571652434252E-013<br>
EIGEN GLOBAL: 50 1.8479629762449829E-009<br>
orthonormalize_two_manifolds: basis dimension: 594<br>
EIGEN GLOBAL: 1 5.1610601980980480E-013<br>
EIGEN GLOBAL: 50 1.5531487877574244E-009<br>
orthonormalize_two_manifolds: basis dimension: 639<br>
EIGEN GLOBAL: 1 5.0753041446673340E-014<br>
EIGEN GLOBAL: 50 2.6173092416085249E-009<br>
orthonormalize_two_manifolds: basis dimension: 676<br>
EIGEN GLOBAL: 1 1.7798890953001569E-013<br>
EIGEN GLOBAL: 50 2.4116469076135597E-009<br>
orthonormalize_two_manifolds: basis dimension: 713<br>
EIGEN GLOBAL: 1 5.7036767619298419E-014<br>
EIGEN GLOBAL: 50 2.1563686658121592E-009<br>
orthonormalize_two_manifolds: basis dimension: 748<br>
EIGEN GLOBAL: 1 6.4235711031828703E-012<br>
EIGEN GLOBAL: 50 1.0825511789044062E-007<br>
orthonormalize_two_manifolds: basis dimension: 798<br>
EIGEN GLOBAL: 1 2.1667982815560399E-012<br>
EIGEN GLOBAL: 50 3.6591112708117826E-008<br>
orthonormalize_two_manifolds: basis dimension: 848<br>
EIGEN GLOBAL: 1 2.3893540247135100E-012<br>
EIGEN GLOBAL: 50 2.8186343303853530E-008<br>
orthonormalize_two_manifolds: basis dimension: 898<br>
EIGEN GLOBAL: 1 2.1726451492887483E-012<br>
EIGEN GLOBAL: 50 2.3729521009653927E-008<br>
orthonormalize_two_manifolds: basis dimension: 948<br>
EIGEN GLOBAL: 1 8.5640443579047779E-013<br>
EIGEN GLOBAL: 50 6.7183817974942278E-009<br>
orthonormalize_two_manifolds: basis dimension: 997<br>
EIGEN GLOBAL: 1 8.1926141075384424E-013<br>
EIGEN GLOBAL: 50 5.0407292838906998E-009<br>
orthonormalize_two_manifolds: basis dimension: 1046<br>
EIGEN GLOBAL: 1 2.9334502818474649E-012<br>
EIGEN GLOBAL: 50 4.2317258674633953E-008<br>
orthonormalize_two_manifolds: basis dimension: 1096<br>
EIGEN GLOBAL: 1 9.5763990552981053E-013<br>
EIGEN GLOBAL: 50 8.2245716740381986E-009<br>
orthonormalize_two_manifolds: basis dimension: 1145<br>
TOTAL NUMBER OF GLOBAL S VECTORS: 1145<br>
lanczos_state: 1 1<br>
USE RESTART: 3 LANCZOS_RESTART /=2,3<br>
Exchange energy 1 1 -2.7973496003431197 <br>
Exchange energy 2 1 -2.9358742436831311 <br>
Exchange energy 3 1 -2.9358628358087673 <br>
Exchange energy 4 1 -2.9358700996899878 <br>
Exchange energy 5 1 -1.9408921805493493 <br>
Exchange energy 6 1 -1.4818775168952341 <br>
Exchange energy 7 1 -1.4818802258227430 <br>
Exchange energy 8 1 -1.4818748598550631 <br>
Exchange energy 9 1 -1.2767798486052289 <br>
Exchange energy 10 1 -1.2767767029954089 <br>
Exchange energy 11 1 -1.2625644248414405 <br>
Exchange energy 12 1 -1.2625583228239756 <br>
Exchange energy 13 1 -1.2625598687466539 <br>
Exchange energy 14 1 -1.2629580544020427 <br>
Exchange energy 15 1 -1.2629598133350008 <br>
Exchange energy 16 1 -1.2629603802084512 <br>
Exchange energy 17 1 -0.12180540907928608 <br>
Exchange energy 18 1 -0.21748148749324828 <br>
Exchange energy 19 1 -0.21337723836423481 <br>
Exchange energy 20 1 -0.22352948857055466 <br>
Exchange energy 21 1 -5.6997654921742524E-002<br>
Exchange energy 22 1 -5.6985608572654778E-002<br>
Exchange energy 23 1 -0.26468464548276516 <br>
Exchange energy 24 1 -0.52101656194854951
</p>
<p>
<br>
</p>
<p>
At line 305 of file dft_exchange.f90<br>
Fortran runtime error: 试图 DEALLOCATE 未分配的‘becpr’<br>
At line 305 of file dft_exchange.f90<br>
Fortran runtime error: 试图 DEALLOCATE 未分配的‘becpr’<br>
At line 305 of file dft_exchange.f90<br>
Fortran runtime error: 试图 DEALLOCATE 未分配的‘becpr’<br>
At line 305 of file dft_exchange.f90<br>
Fortran runtime error: 试图 DEALLOCATE 未分配的‘becpr’<br>
-------------------------------------------------------<br>
Primary job terminated normally, but 1 process returned<br>
a non-zero exit code.. Per user-direction, the job has been aborted.<br>
-------------------------------------------------------<br>
--------------------------------------------------------------------------<br>
mpirun detected that one or more processes exited with non-zero status, thus causing<br>
the job to be terminated. The first process to do so was:<br>
<br>
Process name: [[30178,1],3]<br>
Exit code: 2<span style="font-family:SimSun;"></span><br>
<span style="font-size:16px;color:#E53333;" class="ke-content-forecolor"></span>
</p>
<p>
<span style="font-size:16px;color:#E53333;" class="ke-content-forecolor">Best,</span>
</p>
<p>
<span style="font-size:16px;color:#E53333;" class="ke-content-forecolor">Chen Xi</span>
</p>
<span><span style="font-family:SimSun;"></span><span style="font-family:SimSun;"></span>
<hr class="signature-separator" align="left" style="margin:0.5em 0;width:30em;height:1px;background-color:#999;border:none;">
<span style="font-family:KaiTi_GB2312;"></span><span style="font-family:KaiTi_GB2312;">陈曦</span><span style="font-family:SimSun;">
<div>
<span style="font-family:KaiTi_GB2312;">CHEN XI</span><br>
<span style="font-family:KaiTi_GB2312;"> </span><br>
<span style="font-family:KaiTi_GB2312;">硕士研究生</span><br>
<span style="font-family:KaiTi_GB2312;">Master Degree Candidate</span><br>
<span style="font-family:KaiTi_GB2312;">西安交通大学电力设备电气绝缘国家重点实验室</span><br>
<span style="font-family:KaiTi_GB2312;">State Key Laboratory of Electrical Insulation & Power Equipment, Xi'an Jiaotong University, China</span><br>
<span style="font-family:KaiTi_GB2312;">西安咸宁西路28号1826信箱，邮编：710049</span><br>
<span style="font-family:KaiTi_GB2312;">Mailbox 1826, No.28, Xianning Xi Lu, Xi'an. Postcode:710049</span><br>
<span style="font-family:KaiTi_GB2312;">Tel: +86 15506339296</span><br>
</div>
</span></span>