[QE-users] An error encounter in runing pw4gww.x for molecule CF4
陈曦
chenxi1994 at stu.xjtu.edu.cn
Thu Nov 8 07:16:36 CET 2018
Dear All,
Recently I am trying to run a GW calculation of the molecule CF4. The scf calculation of CF4 finished normally. But the pw4gww.x always report bugs. The example01 of methane in QEdir/GWW/examples/example01 goes very smoothly and end up without any problem.I have also tried SiH4 molecule without any problem. But CF4 is always wrong. I am not very familiar with the theory behind GWL code and I am wondering weather the input parameters is unreasonable or it is the code's bugs? The version of QE is 6.3 and the code is running under parallel condition.
The input paramers of pw.x and pw4gww.x are shown below:
&control
calculation = 'scf',
restart_mode='from_scratch',
prefix='CF4',
tprnfor = .true.,
pseudo_dir = '/home/chenxi/q-e-qe.6.3-rc2/pseudo',
/
&system
ibrav= 1,
celldm(1) =10.0,
nat=5,
ntyp= 2,
ecutwfc =40.0,
nbnd=24
/
&electrons
diagonalization='cg'
mixing_beta = 0.5,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
F 1.0 F.pbe-n-kjpaw_psl.0.1.UPF
C 12.0 C.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {angstrom}
F 0.77638 0.77638 0.77638
F -0.77638 -0.77638 0.77638
F 0.77638 -0.77638 -0.77638
F -0.77638 0.77638 -0.77638
C 0.000000000 0.000000000 0.000000000
&inputpw4gww
prefix='CF4'
num_nbndv(1)=16
num_nbnds=24
l_truncated_coulomb=.true.
truncation_radius=7.5d0
numw_prod=50
/
The output file of pw4gww.x is showed below. At the end of terminal, there is the sentence "line 305 of file dft_exchange.f90 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 global s vectors.
Program PW4GWW v.6.3 starts on 6Nov2018 at 23:46:29
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading data from directory:
./CF4.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file F.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2S 2P renormalized
file C.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 318 318 79 8565 8565 1083
Max 322 322 84 8568 8568 1086
Sum 1281 1281 325 34265 34265 4337
Check: negative/imaginary core charge= -0.001242 0.000000
negative rho (up, down): 2.354E-03 0.000E+00
nkstot= 1
after first init
after g stuff
after wfc waves
after davcio
bravais-lattice index = 1
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 1000.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 32.00
number of Kohn-Sham states= 24
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 10.000000 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 alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for F read from file:
/home/chenxi/q-e-qe.6.3-rc2/pseudo/F.pbe-n-kjpaw_psl.0.1.UPF
MD5 check sum: e64c2078bedb42d097cddd664faeb3ba
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1105 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/chenxi/q-e-qe.6.3-rc2/pseudo/C.pbe-n-kjpaw_psl.0.1.UPF
MD5 check sum: 0cb641972fb3ec3bdffe56284d45d2bb
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Shape of augmentation charge: BESSEL
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
F 7.00 1.00000 F ( 1.00)
C 4.00 12.00000 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 F tau( 1) = ( 0.1467146 0.1467146 0.1467146 )
2 F tau( 2) = ( -0.1467146 -0.1467146 0.1467146 )
3 F tau( 3) = ( 0.1467146 -0.1467146 -0.1467146 )
4 F tau( 4) = ( -0.1467146 0.1467146 -0.1467146 )
5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 17133 G-vectors FFT dimensions: ( 45, 45, 45)
Check: negative/imaginary core charge= -0.001242 0.000000
k = 0.0000 0.0000 0.0000 band energies (ev):
-31.6524 -28.8129 -28.8129 -28.8128 -15.3437 -12.8537 -12.8537 -12.8536
-9.3158 -9.3158 -8.6925 -8.6925 -8.6925 -7.5293 -7.5292 -7.5292
-0.6765 4.1744 4.1746 4.1751 4.4104 4.4109 5.5380 6.0282
highest occupied, lowest unoccupied level (ev): -7.5292 -0.6765
MAX_NGM: 543 4283
KS energy: 1 -31.652572138362142
KS energy: 2 -28.812825764172231
KS energy: 3 -28.812917603410966
KS energy: 4 -28.812881862847281
KS energy: 5 -15.343821451407955
KS energy: 6 -12.853784884440783
KS energy: 7 -12.853753389904515
KS energy: 8 -12.853737234518656
KS energy: 9 -9.3156726859810721
KS energy: 10 -9.3156780231636542
KS energy: 11 -8.6924181711020552
KS energy: 12 -8.6923994166909662
KS energy: 13 -8.6924213051736405
KS energy: 14 -7.5291070172900021
KS energy: 15 -7.5291063452222025
KS energy: 16 -7.5291319972629855
KS energy: 17 -0.67651193965538980
KS energy: 18 4.1743478298332599
KS energy: 19 4.1745082455510474
KS energy: 20 4.1750527093728858
KS energy: 21 4.4103970098852550
KS energy: 22 4.4109212381639971
KS energy: 23 5.5379649890046672
KS energy: 24 6.0279686301210793
negative rho (up, down): 2.354E-03 0.000E+00
Routine energies_xc : 1 -24.490408095370913
Routine energies_xc : 2 -26.733385239878967
Routine energies_xc : 3 -26.733275869935483
Routine energies_xc : 4 -26.733340729067795
Routine energies_xc : 5 -19.995078951232149
Routine energies_xc : 6 -16.490808540002512
Routine energies_xc : 7 -16.490815893031254
Routine energies_xc : 8 -16.490833496434199
Routine energies_xc : 9 -14.872893993191791
Routine energies_xc : 10 -14.872947015464321
Routine energies_xc : 11 -15.184964173967089
Routine energies_xc : 12 -15.184984520426486
Routine energies_xc : 13 -15.184955297222560
Routine energies_xc : 14 -15.456971745803267
Routine energies_xc : 15 -15.456954456720581
Routine energies_xc : 16 -15.456943956185880
Routine energies_xc : 17 -6.9782449887623574
Routine energies_xc : 18 -8.9721729972785198
Routine energies_xc : 19 -8.8913980421198175
Routine energies_xc : 20 -9.0910109485332651
Routine energies_xc : 21 -5.9063564432745430
Routine energies_xc : 22 -5.9060975688420809
Routine energies_xc : 23 -10.004179379351926
Routine energies_xc : 24 -14.854138283224593
Routine energies_h : 1 143.61941616321869
Routine energies_h : 2 146.35685517935121
Routine energies_h : 3 146.35631329618121
Routine energies_h : 4 146.35664800625975
Routine energies_h : 5 109.07817453635521
Routine energies_h : 6 92.886679493463163
Routine energies_h : 7 92.886668169386965
Routine energies_h : 8 92.886539913775309
Routine energies_h : 9 79.883833665981882
Routine energies_h : 10 79.883711684724034
Routine energies_h : 11 81.019602983799487
Routine energies_h : 12 81.019429535375409
Routine energies_h : 13 81.019422573145221
Routine energies_h : 14 80.813998542906646
Routine energies_h : 15 80.813921968016246
Routine energies_h : 16 80.813852848170541
Routine energies_h : 17 -7.4575123705310533
Routine energies_h : 18 21.980542793344874
Routine energies_h : 19 21.018961347486652
Routine energies_h : 20 23.398179381164059
Routine energies_h : 21 -10.681784709221272
Routine energies_h : 22 -10.698788182003089
Routine energies_h : 23 22.035695515617007
Routine energies_h : 24 81.078747805277857
stop_clock: clock # 18 for h_psi not running
Transform to real wfcs
MATRIX BIG1
NRS 45 45 45
NRXS 45 45 45
Calculate grid
MATRIX BIG2
MATRIX IIW 1
MATRIX JJW 1
Calculate US
Out of matrix_wannier_gamma_big
LOCALIZING WANNIER FUNCTIONS:
Spread 259.38548358480278 149.43924823817619
Spread 300.30651597218394 259.38548358480278
Spread 302.81185879329286 300.30651597218394
Spread 302.88836806269717 302.81185879329286
Spread 302.88906625993877 302.88836806269717
Spread 302.88908127391426 302.88906625993877
Spread 302.88908513363077 302.88908127391426
Spread 302.88908867387909 302.88908513363077
Spread 302.88909206042882 302.88908867387909
Spread 302.88909529661601 302.88909206042882
Spread 302.88909838858962 302.88909529661601
Spread 302.88910134341171 302.88909838858962
Spread 302.88910416823836 302.88910134341171
Spread 302.88910687012481 302.88910416823836
Spread 302.88910945593915 302.88910687012481
Spread 302.88911193230257 302.88910945593915
Spread 302.88911430555066 302.88911193230257
Spread 302.88911658170781 302.88911430555066
Spread 302.88911876647080 302.88911658170781
Spread 302.88912086520457 302.88911876647080
Spread 302.88912288294307 302.88912086520457
Spread 302.88912482439633 302.88912288294307
Spread 302.88912669395933 302.88912482439633
Spread 302.88912849572654 302.88912669395933
Spread 302.88913023350568 302.88912849572654
Spread 302.88913191083299 302.88913023350568
Spread 302.88913353099059 302.88913191083299
Spread 302.88913509702047 302.88913353099059
Spread 302.88913661174178 302.88913509702047
Spread 302.88913807776521 302.88913661174178
Spread 302.88913949750793 302.88913807776521
Spread 302.88914087320660 302.88913949750793
Spread 302.88914220693113 302.88914087320660
Spread 302.88914350059582 302.88914220693113
Spread 302.88914475597090 302.88914350059582
Spread 302.88914597469432 302.88914475597090
Spread 302.88914715827906 302.88914597469432
Spread 302.88914830812422 302.88914715827906
Spread 302.88914942552287 302.88914830812422
Spread 302.88915051166981 302.88914942552287
Center Wannier: 8.2939017575197411 8.3245590755959959 8.3245590755959959
Center Wannier: 8.3245997152002875 1.6891798634045774 1.6891798634045774
Center Wannier: 1.7028794123936952 1.6931837293187200 1.6931837293187200
Center Wannier: 1.6840113058957238 8.2918211190473379 8.2918211190473379
Center Wannier: 8.5880672830676961 1.3984875957407359 1.3984875957407359
Center Wannier: 0.91400667223227661 9.1110985253836745 9.1110985253836745
Center Wannier: 9.0763471581024255 0.90857419908873327 0.90857419908873327
Center Wannier: 8.6021410226379480 1.4085179506251535 1.4085179506251535
Center Wannier: 1.3987980750423246 8.5998712750186463 8.5998712750186463
Center Wannier: 0.89395464314568895 0.90423991503425949 0.90423991503425949
Center Wannier: 1.3992375386817741 1.3985546598284482 1.3985546598284482
Center Wannier: 9.1093834498269732 9.0764694414469709 9.0764694414469709
Center Wannier: 1.4095592205682281 8.5984728180835575 8.5984728180835575
Center Wannier: 8.5971719531005384 8.6017128600840991 8.6017128600840991
Center Wannier: 1.4047192772831334 1.4077470623879373 1.4077470623879373
Center Wannier: 8.5997911579694186 8.5880715822572107 8.5880715822572107
USE RESTART: 1
Call initialize_fft_custom
24 24 24
24 24 24
Planes per process (custom) : nr3t = 24 nr3p = 6 ncplane = 576
Proc/ planes cols G
1 6 82 1086
2 6 80 1084
3 6 79 1083
4 6 84 1084
tot 24 325 4337
Number of projected orthonormalized plane waves: 81
FK state: 1 3456 543 81
FK GS 47
FK state: 2 3456 543 81
FK GS 44
FK state: 3 3456 543 81
FK GS 43
FK state: 4 3456 543 81
FK GS 41
FK state: 5 3456 543 81
FK GS 42
FK state: 6 3456 543 81
FK GS 26
FK state: 7 3456 543 81
FK GS 12
FK state: 8 3456 543 81
FK GS 10
FK state: 9 3456 543 81
FK GS 19
FK state: 10 3456 543 81
FK GS 17
FK state: 11 3456 543 81
FK GS 12
FK state: 12 3456 543 81
FK GS 13
FK state: 13 3456 543 81
FK GS 6
FK state: 14 3456 543 81
FK GS 11
FK state: 15 3456 543 81
FK GS 5
FK state: 16 3456 543 81
FK GS 6
Calculate FK matrix
f_conduction : 0.45s CPU 0.50s WALL ( 1 calls)
NUMW_PROD_ALL 50
ATT1 354
ATT2 354
ATT3 354
ATT4 354
ATT5 354
POLARIZABILITY eigen: 1 4.0705335453180300
POLARIZABILITY eigen: 2 4.0720575580838378
POLARIZABILITY eigen: 3 4.0745143070434224
POLARIZABILITY eigen: 4 4.3874854265481300
POLARIZABILITY eigen: 5 4.4779489548309623
POLARIZABILITY eigen: 6 4.4796759574227156
POLARIZABILITY eigen: 7 4.4807982679424310
POLARIZABILITY eigen: 8 4.5352345232966318
POLARIZABILITY eigen: 9 4.5391335955448255
POLARIZABILITY eigen: 10 5.3942219371437794
POLARIZABILITY eigen: 11 8.0314317011077616
POLARIZABILITY eigen: 12 8.0367211844923521
POLARIZABILITY eigen: 13 8.0383714330751364
POLARIZABILITY eigen: 14 8.8578695972811570
POLARIZABILITY eigen: 15 8.8670104134757803
POLARIZABILITY eigen: 16 8.8751024950172361
POLARIZABILITY eigen: 17 8.8852475144812182
POLARIZABILITY eigen: 18 8.8877951957039674
POLARIZABILITY eigen: 19 8.9753507984510978
POLARIZABILITY eigen: 20 8.9785517935859396
POLARIZABILITY eigen: 21 8.9805531409094836
POLARIZABILITY eigen: 22 9.0837839253612600
POLARIZABILITY eigen: 23 9.3754317432299406
POLARIZABILITY eigen: 24 9.3815929125618904
POLARIZABILITY eigen: 25 9.3847810530453852
POLARIZABILITY eigen: 26 9.5795272411856676
POLARIZABILITY eigen: 27 9.5813354023178920
POLARIZABILITY eigen: 28 9.5830018855999626
POLARIZABILITY eigen: 29 9.6240945866114718
POLARIZABILITY eigen: 30 9.6306276359966301
POLARIZABILITY eigen: 31 10.669116399197213
POLARIZABILITY eigen: 32 10.674051957163782
POLARIZABILITY eigen: 33 10.675609837710830
POLARIZABILITY eigen: 34 10.762574986463967
POLARIZABILITY eigen: 35 41.092243558419725
POLARIZABILITY eigen: 36 41.292738430395573
POLARIZABILITY eigen: 37 41.298067920984749
POLARIZABILITY eigen: 38 41.405851241156455
POLARIZABILITY eigen: 39 41.411278162375311
POLARIZABILITY eigen: 40 41.414360122990004
POLARIZABILITY eigen: 41 41.452437409950136
POLARIZABILITY eigen: 42 41.454051278149663
POLARIZABILITY eigen: 43 41.459145660979502
POLARIZABILITY eigen: 44 41.796853938017492
POLARIZABILITY eigen: 45 41.798310581641928
POLARIZABILITY eigen: 46 41.799023442726025
POLARIZABILITY eigen: 47 102.83082210530421
POLARIZABILITY eigen: 48 105.00676528172588
POLARIZABILITY eigen: 49 105.00929171800129
POLARIZABILITY eigen: 50 105.01058398809971
NGM MAX: 543 4283
Routine wannier_uterms : start
NGM MAX: 543 4283
uterms iiw 1
uterms jjw 1
USE RESTART: 2 LANCZOS RESTART:0
Routine pola_basis_lanczos
24 24 24
24 24 24
Planes per process (custom) : nr3t = 24 nr3p = 6 ncplane = 576
Proc/ planes cols G
1 6 82 1086
2 6 80 1084
3 6 79 1083
4 6 84 1084
tot 24 325 4337
EIGEN T LOCAL: 1 1 4.4057188406783857E-003
EIGEN T LOCAL: 1 50 210.53417173073578
pola_basis update merge-split 1 1
pola_basis update merge-split 2 1
pola_basis update merge-split 3 1
pola_basis update merge-split 4 1
EIGEN T LOCAL: 5 1 1.3250559137979179E-002
EIGEN T LOCAL: 5 50 80.134145081657806
pola_basis update merge-split 5 5
pola_basis update merge-split 6 5
pola_basis update merge-split 7 5
pola_basis update merge-split 8 5
EIGEN T LOCAL: 9 1 1.6512976127965866E-002
EIGEN T LOCAL: 9 50 80.201541094579326
pola_basis update merge-split 9 9
pola_basis update merge-split 10 9
pola_basis update merge-split 11 9
pola_basis update merge-split 12 9
EIGEN T LOCAL: 13 1 1.9665421450310874E-002
EIGEN T LOCAL: 13 50 80.176627035447538
pola_basis update merge-split 13 13
pola_basis update merge-split 14 13
pola_basis update merge-split 15 13
pola_basis update merge-split 16 13
USE RESTART: 2 LANCZOS_RESTART:1
EIGEN GLOBAL: 1 1.8064452167916017E-006
EIGEN GLOBAL: 50 44402.823294642207
orthonormalize_two_manifolds: basis dimension: 29
EIGEN GLOBAL: 1 1.1730293517583074E-006
EIGEN GLOBAL: 50 44330.780498153428
orthonormalize_two_manifolds: basis dimension: 43
EIGEN GLOBAL: 1 1.0129853600557298E-006
EIGEN GLOBAL: 50 44145.905035630523
orthonormalize_two_manifolds: basis dimension: 57
EIGEN GLOBAL: 1 1.0313321240515752E-005
EIGEN GLOBAL: 50 1610.8617367342613
orthonormalize_two_manifolds: basis dimension: 70
EIGEN GLOBAL: 1 1.1141030051722675E-004
EIGEN GLOBAL: 50 5953.6630526909294
orthonormalize_two_manifolds: basis dimension: 86
EIGEN GLOBAL: 1 4.1009685784284896E-005
EIGEN GLOBAL: 50 5528.5095198859790
orthonormalize_two_manifolds: basis dimension: 100
EIGEN GLOBAL: 1 2.0267652762351351E-005
EIGEN GLOBAL: 50 1313.4797769521006
orthonormalize_two_manifolds: basis dimension: 108
EIGEN GLOBAL: 1 3.3549538907893266E-006
EIGEN GLOBAL: 50 1595.7334732052443
orthonormalize_two_manifolds: basis dimension: 118
EIGEN GLOBAL: 1 1.6470884329806598E-005
EIGEN GLOBAL: 50 5785.7769560893039
orthonormalize_two_manifolds: basis dimension: 133
EIGEN GLOBAL: 1 7.3525879781943118E-006
EIGEN GLOBAL: 50 1586.6133843208220
orthonormalize_two_manifolds: basis dimension: 143
EIGEN GLOBAL: 1 1.5617497295259042E-005
EIGEN GLOBAL: 50 5585.4310265969589
orthonormalize_two_manifolds: basis dimension: 158
EIGEN GLOBAL: 1 5.0117355633342216E-006
EIGEN GLOBAL: 50 1313.2621387683455
orthonormalize_two_manifolds: basis dimension: 166
EIGEN GLOBAL: 1 6.2952008081072698E-006
EIGEN GLOBAL: 50 1641.1703462690168
orthonormalize_two_manifolds: basis dimension: 176
EIGEN GLOBAL: 1 4.4595098745235801E-006
EIGEN GLOBAL: 50 1282.0403879160144
orthonormalize_two_manifolds: basis dimension: 184
EIGEN GLOBAL: 1 2.1274153934578065E-006
EIGEN GLOBAL: 50 1273.8635402862756
orthonormalize_two_manifolds: basis dimension: 192
TOTAL NUMBER OF GLOBAL T VECTORS: 192
lanczos_state: 1 1
USE RESTART: 2 LANCZOS_RESTART:2
Routine self_basis_lanczos
24 24 24
24 24 24
Planes per process (custom) : nr3t = 24 nr3p = 6 ncplane = 576
Proc/ planes cols G
1 6 82 1086
2 6 80 1084
3 6 79 1083
4 6 84 1084
tot 24 325 4337
EIGEN S LOCAL: 1 1 2.2961993448882961E-005
EIGEN S LOCAL: 1 50 4.3481826147274121E-003
EIGEN S LOCAL: 5 1 1.1868495754072480E-005
EIGEN S LOCAL: 5 50 5.3993988696503835E-003
EIGEN S LOCAL: 9 1 9.9867720632163193E-006
EIGEN S LOCAL: 9 50 2.4010669519035472E-003
EIGEN S LOCAL: 13 1 8.6706280450641700E-006
EIGEN S LOCAL: 13 50 1.7389982604648405E-003
EIGEN S LOCAL: 17 1 6.9656568246629864E-006
EIGEN S LOCAL: 17 50 8.1909519204515608E-004
EIGEN S LOCAL: 21 1 2.4608007999425578E-006
EIGEN S LOCAL: 21 50 8.1096021808095748E-004
self_basis : 0.13s CPU 0.15s WALL ( 1 calls)
sl_loop : 0.13s CPU 0.15s WALL ( 6 calls)
USE RESTART: 2 LANCZOS_RESTART:3
EIGEN GLOBAL: 1 8.1204671537771296E-013
EIGEN GLOBAL: 50 1.3423740490438639E-006
orthonormalize_two_manifolds: basis dimension: 99
EIGEN GLOBAL: 1 7.6370860234848156E-013
EIGEN GLOBAL: 50 2.3836932710318246E-007
orthonormalize_two_manifolds: basis dimension: 147
EIGEN GLOBAL: 1 1.1340628297985306E-012
EIGEN GLOBAL: 50 5.4870007546399772E-008
orthonormalize_two_manifolds: basis dimension: 197
EIGEN GLOBAL: 1 1.8451381252041672E-011
EIGEN GLOBAL: 50 4.6431545965593227E-007
orthonormalize_two_manifolds: basis dimension: 247
EIGEN GLOBAL: 1 1.4119979779676767E-012
EIGEN GLOBAL: 50 6.0239856702147309E-008
orthonormalize_two_manifolds: basis dimension: 297
EIGEN GLOBAL: 1 3.7559613388648493E-012
EIGEN GLOBAL: 50 3.5213174396838200E-008
orthonormalize_two_manifolds: basis dimension: 347
EIGEN GLOBAL: 1 9.8100622179747405E-013
EIGEN GLOBAL: 50 2.4799582959013690E-008
orthonormalize_two_manifolds: basis dimension: 396
EIGEN GLOBAL: 1 1.7409865033439980E-012
EIGEN GLOBAL: 50 3.1123315449821477E-008
orthonormalize_two_manifolds: basis dimension: 446
EIGEN GLOBAL: 1 1.3453742586998830E-012
EIGEN GLOBAL: 50 1.4962802452175777E-008
orthonormalize_two_manifolds: basis dimension: 496
EIGEN GLOBAL: 1 9.5510920044178785E-013
EIGEN GLOBAL: 50 2.1870593979639143E-009
orthonormalize_two_manifolds: basis dimension: 545
EIGEN GLOBAL: 1 7.9298571652434252E-013
EIGEN GLOBAL: 50 1.8479629762449829E-009
orthonormalize_two_manifolds: basis dimension: 594
EIGEN GLOBAL: 1 5.1610601980980480E-013
EIGEN GLOBAL: 50 1.5531487877574244E-009
orthonormalize_two_manifolds: basis dimension: 639
EIGEN GLOBAL: 1 5.0753041446673340E-014
EIGEN GLOBAL: 50 2.6173092416085249E-009
orthonormalize_two_manifolds: basis dimension: 676
EIGEN GLOBAL: 1 1.7798890953001569E-013
EIGEN GLOBAL: 50 2.4116469076135597E-009
orthonormalize_two_manifolds: basis dimension: 713
EIGEN GLOBAL: 1 5.7036767619298419E-014
EIGEN GLOBAL: 50 2.1563686658121592E-009
orthonormalize_two_manifolds: basis dimension: 748
EIGEN GLOBAL: 1 6.4235711031828703E-012
EIGEN GLOBAL: 50 1.0825511789044062E-007
orthonormalize_two_manifolds: basis dimension: 798
EIGEN GLOBAL: 1 2.1667982815560399E-012
EIGEN GLOBAL: 50 3.6591112708117826E-008
orthonormalize_two_manifolds: basis dimension: 848
EIGEN GLOBAL: 1 2.3893540247135100E-012
EIGEN GLOBAL: 50 2.8186343303853530E-008
orthonormalize_two_manifolds: basis dimension: 898
EIGEN GLOBAL: 1 2.1726451492887483E-012
EIGEN GLOBAL: 50 2.3729521009653927E-008
orthonormalize_two_manifolds: basis dimension: 948
EIGEN GLOBAL: 1 8.5640443579047779E-013
EIGEN GLOBAL: 50 6.7183817974942278E-009
orthonormalize_two_manifolds: basis dimension: 997
EIGEN GLOBAL: 1 8.1926141075384424E-013
EIGEN GLOBAL: 50 5.0407292838906998E-009
orthonormalize_two_manifolds: basis dimension: 1046
EIGEN GLOBAL: 1 2.9334502818474649E-012
EIGEN GLOBAL: 50 4.2317258674633953E-008
orthonormalize_two_manifolds: basis dimension: 1096
EIGEN GLOBAL: 1 9.5763990552981053E-013
EIGEN GLOBAL: 50 8.2245716740381986E-009
orthonormalize_two_manifolds: basis dimension: 1145
TOTAL NUMBER OF GLOBAL S VECTORS: 1145
lanczos_state: 1 1
USE RESTART: 3 LANCZOS_RESTART /=2,3
Exchange energy 1 1 -2.7973496003431197
Exchange energy 2 1 -2.9358742436831311
Exchange energy 3 1 -2.9358628358087673
Exchange energy 4 1 -2.9358700996899878
Exchange energy 5 1 -1.9408921805493493
Exchange energy 6 1 -1.4818775168952341
Exchange energy 7 1 -1.4818802258227430
Exchange energy 8 1 -1.4818748598550631
Exchange energy 9 1 -1.2767798486052289
Exchange energy 10 1 -1.2767767029954089
Exchange energy 11 1 -1.2625644248414405
Exchange energy 12 1 -1.2625583228239756
Exchange energy 13 1 -1.2625598687466539
Exchange energy 14 1 -1.2629580544020427
Exchange energy 15 1 -1.2629598133350008
Exchange energy 16 1 -1.2629603802084512
Exchange energy 17 1 -0.12180540907928608
Exchange energy 18 1 -0.21748148749324828
Exchange energy 19 1 -0.21337723836423481
Exchange energy 20 1 -0.22352948857055466
Exchange energy 21 1 -5.6997654921742524E-002
Exchange energy 22 1 -5.6985608572654778E-002
Exchange energy 23 1 -0.26468464548276516
Exchange energy 24 1 -0.52101656194854951
At line 305 of file dft_exchange.f90
Fortran runtime error: 试图 DEALLOCATE 未分配的‘becpr’
At line 305 of file dft_exchange.f90
Fortran runtime error: 试图 DEALLOCATE 未分配的‘becpr’
At line 305 of file dft_exchange.f90
Fortran runtime error: 试图 DEALLOCATE 未分配的‘becpr’
At line 305 of file dft_exchange.f90
Fortran runtime error: 试图 DEALLOCATE 未分配的‘becpr’
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[30178,1],3]
Exit code: 2
Best,
Chen Xi
陈曦
CHEN XI
硕士研究生
Master Degree Candidate
西安交通大学电力设备电气绝缘国家重点实验室
State Key Laboratory of Electrical Insulation & Power Equipment, Xi'an Jiaotong University, China
西安咸宁西路28号1826信箱，邮编：710049
Mailbox 1826, No.28, Xianning Xi Lu, Xi'an. Postcode:710049
Tel: +86 15506339296
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