DIPOLES database not correct or not present
Posted: Mon May 11, 2020 10:41 am
Dear developers:
I am trying to use YAMBO to calculate the excitonic behaviors of 2D tellurene material. I have successfully generated the SAVE file for GW calculations. But I failed in the calculations using gw_ppa.in. I have listed the in and out files here. Could you please tell me how to fix this problem?Thank you very much!
Best regards,
Hao Zhang
===========================================
-------------nscf.in-------------------
===========================================
&control
calculation='nscf',
prefix='hBN',
pseudo_dir = './Pseudos'
nstep = 200
verbosity = 'high'
wf_collect=.true.
/
&system
ibrav = 0,
nat= 3,
ntyp= 1,
force_symmorphic=.true.
ecutwfc = 90,nbnd = 100
/
&electrons
diago_thr_init=5.0e-6,
diago_full_acc=.true.
electron_maxstep = 100,
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.6
conv_thr = 1.0e-8
/
ATOMIC_SPECIES
Te 127.5 Te_ONCV_PBE-1.2.upf
CELL_PARAMETERS angstrom
4.1527778349960691 -0.0000057948704535 -0.0000118543980430
-2.0763939360030590 3.5964082039443106 0.0000118543980430
-0.0000571378208874 0.0000329885362703 20.0048149076412045
ATOMIC_POSITIONS {crystal}
Te 0.0000000032358898 0.9999999967641102 0.4683422825042456
Te 0.3333309996205640 0.6666690393948922 0.3766265757839146
Te 0.6666690261435451 0.3333309928409964 0.5600611827118361
K_POINTS {automatic}
6 6 6 1 1 1
===========================================
-----------gw_ppa.in----------------
===========================================
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
ppa # [R Xp] Plasmon Pole Approximation
gw0 # [R GW] GoWo Quasiparticle energy levels
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
EXXRLvcs= 10 Ry # [XX] Exchange RL components
VXCRLvcs= 997 RL # [XC] XCpotential RL components
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXp
1 | 10 | # [Xp] Polarization function bands
%
NGsBlkXp= 1 Ry # [Xp] Response block size
% LongDrXp
1.000000 | 1.000000 | 1.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 40 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
%QPkrange # # [GW] QP generalized Kpoint/Band indices
3|3|48|49|
%
===========================================
-------------r_em1d_ppa_HF_and_locXC_gw0--------------------------
===========================================
05/11/2020 at 17:19 YAMBO @ node7
[01] CPU structure, Files & I/O Directories
===========================================
* CPU-Threads :2(CPU)-1(threads)-1(threads@X)-1(threads@DIP)-1(threads@SE)-1(threads@RT)-1(threads@K)-1(threads@NL)
* MPI CPU : 2
* THREADS (max): 1
* THREADS TOT(max): 2
* I/O NODES : 1
* NODES(computing): 1
* (I/O): 1
* Fragmented WFs : yes
CORE databases in .
Additional I/O in .
Communications in .
Input file is gw_ppa.in
Report file is ./r_em1d_ppa_HF_and_locXC_gw0_01
Precision is SINGLE
Log files in ./LOG
[RD./SAVE//ns.db1]------------------------------------------
Bands : 100
K-points : 63
G-vectors [RL space]: 232735
Components [wavefunctions]: 29122
Symmetries [spatial+T-rev]: 4
Spinor components : 2
Spin polarizations : 1
Temperature [ev]: 0.000000
Electrons : 48.00000
WF G-vectors : 35267
Max atoms/species : 3
No. of atom species : 1
Exact exchange fraction in XC : 0.000000
Exact exchange screening in XC : 0.000000
Magnetic symmetries : no
- S/N 006060 -------------------------- v.04.05.01 r.00165 -
[02] CORE Variables Setup
=========================
[02.01] Unit cells
==================
Unit cell is Unknown
... containing 3Te atoms
... with scaling factors [a.u.]: 7.84761 6.79623 37.80362
Direct Lattice(DL) unit cell [iru / cc(a.u.)]
A1 = 1.000000 -.1611E-5 -.5926E-6 7.847613 -.1095E-4 -.2240E-4
A2 =-0.500001 1.000000 0.5926E-6 -3.923816 6.796227 0.2240E-4
A3 =-.1376E-4 0.9173E-5 1.000000 -.1080E-3 0.6234E-4 37.80362
DL volume [au]: 2016.
Reciprocal Lattice(RL) unit cell [iku / cc]
B1 = 1.000001 0.500002 0.9173E-5 0.800650 0.462257 0.1525E-5
B2 =0.1611E-5 1.000001 -.9173E-5 0.1290E-5 0.924512 -.1525E-5
B3 =0.5926E-6 -.2963E-6 1.000000 0.4744E-6 -.2739E-6 0.166206
[02.02] Symmetries
==================
DL (S)ymmetries [cc]
[S1] 1.00 0.752E-13 0.00 0.380E-07 1.00 -.145E-12 0.00 0.00 1.00
[S2]0.500 -.866 0.00 -.866 -.500 -.145E-12 0.00 0.00 1.00
[SYMs] Time-reversal derived K-space symmetries: 3 4
[SYMs] Spatial inversion 3 is NOT a symmetry
[SYMs] Group table built correctly
[02.03] RL shells
=================
Shells, format: [S#] G_RL(mHa)
[S137]:997( 4817.) [S136]:991( 4817.) [S135]:985( 4730.) [S134]:975( 4730.)
[S133]:973( 4663.) [S132]:957( 4663.) [S131]:949( 4523.) [S130]:943( 4523.)
[S129]:937( 4475.) [S128]:935( 4419.) [S127]:933( 4419.) [S126]:923( 4417.)
[S125]:917( 4417.) [S124]:911( 4390.) [S123]:907( 4390.) [S122]:899( 4373.)
[S121]:883( 4373.) [S120]:875( 4343.) [S119]:869( 4343.) [S118]:863( 4192.)
[S117]:857( 4192.) [S116]:851( 4110.) [S115]:835( 4110.) [S114]:827( 4067.)
[S113]:823( 4067.) [S112]:815( 4044.) [S111]:809( 4044.) [S110]:803( 3992.)
...
[S12]:67( 648.3499) [S11]:55( 551.6656) [S10]:43( 497.2392) [S9]:41( 482.6056)
[S8]:29( 441.1699) [S7]:17( 427.3588) [S6]:11( 345.3051) [S5]:9( 220.9952)
[S4]:7( 124.3098) [S3]:5( 55.24880) [S2]:3( 13.81220) [S1]:1( 0.000000)
[02.04] K-grid lattice
======================
Compatible Grid is 3D
B1 [rlu]=0.7451E-8 -.7451E-8 0.1667
B2 =0.1667 -.1667 0.1490E-7
B3 =0.1667 0.2980E-7 0.7451E-8
Grid dimensions : 6 6 6
K lattice UC volume [au]:0.5696E-3
[02.05] Energies [ev] & Occupations
===================================
[X]Fermi Level [ev]: -0.09332
[X]VBM / CBm [ev]: 0.000000 0.739038
[X]Electronic Temp. [ev K]: 0.00 0.00
[X]Bosonic Temp. [ev K]: 0.00 0.00
[X]Finite Temperature mode: no
[X]El. density [cm-3]: 0.161E+24
[X]States summary : Full Metallic Empty
0001-0048 0049-0100
[X]Indirect Gaps [ev]: 0.739038 1.523448
[X]Direct Gaps [ev]: 0.919230 2.245072
X BZ K-points : 216
Energy unit is electronVolt [eV]
*X* K [1] : 0.06672 0.115564 0.01385 ( cc) * Comp.s 29021 * weight 0.01852
0.08333 0.08333 0.08333 (rlu)
E -38.61740 -38.61740 -38.61159 -38.61159 -37.29407 -37.29407 -37.28749 -37.28748
E -37.28241 -37.28241 -37.27543 -37.27542 -37.15308 -37.15307 -37.13781 -37.13781
E -37.13494 -37.13494 -35.81987 -35.81987 -35.81921 -35.81921 -35.81605 -35.81603
E -35.81524 -35.81522 -35.80749 -35.80748 -35.80708 -35.80707 -13.47721 -13.47721
E -10.93151 -10.93151 -8.64608 -8.64608 -3.40632 -3.40624 -2.92920 -2.92910
E -2.434 -2.434 -1.177 -1.177 -.6632 -.6632 -.2814E-4 -.3548E-6
E 0.978969 0.979055 1.455161 1.455223 2.007807 2.007812 4.559338 4.559350
E 4.708557 4.708566 5.462112 5.462134 5.549721 5.549733 6.111005 6.111007
E 6.671992 6.671995 6.926119 6.926123 7.345676 7.345682 7.471019 7.471028
E 8.060936 8.060938 9.020474 9.020479 9.108628 9.108634 9.463619 9.463621
E 9.92552 9.92552 10.50265 10.50265 10.80035 10.80036 10.87507 10.87507
E 11.21644 11.21645 12.28899 12.28900 12.84393 12.84395 12.89913 12.89915
E 13.20511 13.20512 13.72476 13.72478
*X* K [2] : 0.06672 0.115564 0.04155 ( cc) * Comp.s 29040 * weight 0.01852
0.08333 0.08333 0.250000 (rlu)
E -38.61740 -38.61740 -38.61159 -38.61159 -37.29407 -37.29407 -37.28749 -37.28748
E -37.28241 -37.28241 -37.27543 -37.27542 -37.15308 -37.15307 -37.13781 -37.13781
E -37.13494 -37.13494 -35.81987 -35.81987 -35.81921 -35.81921 -35.81605 -35.81603
E -35.81524 -35.81522 -35.80749 -35.80748 -35.80708 -35.80706 -13.47721 -13.47721
E -10.93151 -10.93151 -8.64608 -8.64608 -3.40632 -3.40624 -2.92920 -2.92910
E -2.434 -2.434 -1.177 -1.177 -.6632 -.6632 -.2788E-4 -.1901E-6
E 0.978970 0.979056 1.455162 1.455224 2.007805 2.007809 4.572899 4.572914
E 4.688828 4.688840 5.410998 5.411008 5.659926 5.659929 6.046254 6.046257
E 6.651868 6.651872 6.974438 6.974446 7.244265 7.244269 7.536954 7.536959
E 8.160765 8.160767 8.909824 8.909828 9.124154 9.124166 9.415763 9.415767
E 9.95227 9.95227 10.41884 10.41884 10.84641 10.84642 11.00191 11.00192
E 11.25579 11.25579 12.20725 12.20725 12.81994 12.81995 12.93509 12.93510
E 13.23229 13.23230 13.64685 13.64687
*X* K [3] : 0.06672 0.115564 0.06925 ( cc) * Comp.s 29025 * weight 0.01852
0.08333 0.08333 0.416667 (rlu)
E -38.61740 -38.61740 -38.61159 -38.61159 -37.29407 -37.29407 -37.28749 -37.28748
E -37.28241 -37.28241 -37.27543 -37.27542 -37.15308 -37.15307 -37.13781 -37.13781
E -37.13494 -37.13494 -35.81987 -35.81987 -35.81921 -35.81921 -35.81605 -35.81603
E -35.81524 -35.81522 -35.80749 -35.80748 -35.80708 -35.80706 -13.47721 -13.47721
E -10.93151 -10.93151 -8.64608 -8.64608 -3.40632 -3.40624 -2.92920 -2.92910
E -2.434 -2.434 -1.177 -1.177 -.6632 -.6632 -.2768E-4 0.000
E 0.978971 0.979056 1.455163 1.455225 2.007802 2.007806 4.593054 4.593078
E 4.662642 4.662663 5.386692 5.386699 5.785924 5.785937 5.938492 5.938503
E 6.636897 6.636899 7.039587 7.039603 7.154984 7.154996 7.567958 7.567961
E 8.300888 8.300890 8.762452 8.762457 9.130900 9.130915 9.382912 9.382917
E 9.97307 9.97307 10.37223 10.37223 10.84953 10.84953 11.09365 11.09366
E 11.36445 11.36445 12.09134 12.09134 12.80766 12.80767 12.95961 12.95962
E 13.28327 13.28328 13.49533 13.49534
*X* K [4] : 0.06672 0.269649 0.01385 ( cc) * Comp.s 29062 * weight 0.01852
0.08333 0.250000 0.08333 (rlu)
E -38.61721 -38.61721 -38.61114 -38.61114 -37.29176 -37.29175 -37.28712 -37.28709
E -37.27828 -37.27823 -37.27616 -37.27610 -37.15275 -37.15275 -37.14152 -37.14152
E -37.13593 -37.13593 -35.81948 -35.81944 -35.81915 -35.81911 -35.81592 -35.81585
........................
Q [00012] : 0.13344 0.07704 -0.02770 (cc ) * weight 0.01852
Q [00013] :-0.133442 -0.385213 -0.055402 (cc ) * weight 0.01852
Q [00014] : 0.13344 0.07704 -0.05540 (cc ) * weight 0.01852
Q [00015] :-0.133442 -0.385213 -0.083103 (cc ) * weight 0.01852
Q [00016] : 0.13344 0.07704 -0.08310 (cc ) * weight 0.01852
Q [00017] :-0.133442 -0.385213 0.055402 (cc ) * weight 0.01852
Q [00018] : 0.13344 0.07704 0.05540 (cc ) * weight 0.01852
Q [00019] :-0.133442 -0.385213 0.027701 (cc ) * weight 0.01852
Q [00020] : 0.13344 0.07704 0.02770 (cc ) * weight 0.01852
Q [00021] :0.4420E-6 0.3082 -.5069E-6 (cc ) * weight 0.01852
Q [00022] :0.4003 0.7704E-1 0.1018E-5 (cc ) * weight 0.01852
Q [00023] :-0.133441 0.385213 -0.027702 (cc ) * weight 0.01852
Q [00024] : 0.266883 0.154086 -0.027700 (cc ) * weight 0.01852
Q [00025] :-0.133441 0.385213 -0.055403 (cc ) * weight 0.01852
Q [00026] : 0.266883 0.154086 -0.055401 (cc ) * weight 0.01852
Q [00027] :-0.133441 0.385213 0.083102 (cc ) * weight 0.01852
Q [00028] : 0.266883 0.154086 -0.083102 (cc ) * weight 0.01852
Q [00029] :-0.133441 0.385213 0.055401 (cc ) * weight 0.01852
Q [00030] : 0.266883 0.154086 0.055402 (cc ) * weight 0.01852
Q [00031] :-0.133441 0.385213 0.027700 (cc ) * weight 0.01852
Q [00032] : 0.266883 0.154086 0.027701 (cc ) * weight 0.01852
Q [00033] :-.6629E-6 -.4623 0.7635E-6 (cc ) * weight 0.0093
Q [00034] :0.2669 0.3874E-6 0.7635E-6 (cc ) * weight 0.01852
Q [00035] :-0.133441 0.231128 -0.027702 (cc ) * weight 0.01852
Q [00036] :-0.400325 -0.231128 -0.027702 (cc ) * weight 0.01852
Q [00037] :-0.133441 0.231128 -0.055403 (cc ) * weight 0.01852
Q [00038] :-0.400325 -0.231128 -0.055403 (cc ) * weight 0.01852
Q [00039] :-0.133441 0.231128 -0.083104 (cc ) * weight 0.01852
Q [00040] :-0.400325 -0.231128 -0.083104 (cc ) * weight 0.0093
Q [00041] :-0.133441 0.231128 0.055401 (cc ) * weight 0.01852
Q [00042] :-0.133441 0.231128 0.027700 (cc ) * weight 0.01852
Q [00043] :0.1334 -.7704E-1 0.5107E-6 (cc ) * weight 0.0093
Q [00044] : -0.13344 0.07704 -0.02770 (cc ) * weight 0.0093
Q [00045] : -0.13344 0.07704 -0.05540 (cc ) * weight 0.0093
Q [00046] : -0.13344 0.07704 -0.08310 (cc ) * weight 0.0093
Q [00047] : -0.13344 0.07704 0.05540 (cc ) * weight 0.0093
Q [00048] : -0.13344 0.07704 0.02770 (cc ) * weight 0.0093
Q [00049] :-.267 -.462 0.114E-12 (cc ) * weight 0.0093
Q [00050] :-0.266884 -0.462256 -0.027701 (cc ) * weight 0.01852
Q [00051] :-0.266884 -0.462256 -0.055402 (cc ) * weight 0.01852
Q [00052] :-0.266884 -0.462256 -0.083103 (cc ) * weight 0.0093
Q [00053] :0.4003 -.7704E-1 0.1272E-5 (cc ) * weight 0.01852
Q [00054] :-0.266883 0.308170 -0.027702 (cc ) * weight 0.01852
Q [00055] :-0.266883 0.308170 -0.055403 (cc ) * weight 0.01852
Q [00056] :-0.266882 0.308170 0.083102 (cc ) * weight 0.01852
Q [00057] :-0.266882 0.308170 0.055401 (cc ) * weight 0.01852
Q [00058] :-0.266882 0.308170 0.027700 (cc ) * weight 0.01852
Q [00059] :0.2669 -.1541 0.1018E-5 (cc ) * weight 0.0093
Q [00060] :-0.266883 0.154085 -0.027702 (cc ) * weight 0.0093
Q [00061] :-0.266883 0.154085 -0.055403 (cc ) * weight 0.0093
Q [00062] :-0.266883 0.154085 -0.083104 (cc ) * weight 0.0093
Q [00063] :-0.266883 0.154085 0.055401 (cc ) * weight 0.0093
Q [00064] :-0.266883 0.154085 0.027700 (cc ) * weight 0.0093
Q [00065] :0.4003 -.2311 0.1525E-5 (cc ) * weight 0.0046
Q [00066] : 0.400324 -0.231127 -0.027699 (cc ) * weight 0.0093
Q [00067] : 0.400324 -0.231127 -0.055400 (cc ) * weight 0.0093
Q [00068] : 0.400325 -0.231128 0.083104 (cc ) * weight 0.0046
[04] Dipoles
============
[WARNING] DIPOLES database not correct or not present
============
error messge
============
[node7:29427] *** Process received signal ***
[node7:29427] Signal: Segmentation fault (11)
[node7:29427] Signal code: Address not mapped (1)
[node7:29427] Failing at address: 0x18
[node7:29423] *** Process received signal ***
[node7:29423] Signal: Segmentation fault (11)
[node7:29423] Signal code: Address not mapped (1)
[node7:29423] Failing at address: 0x18
[node7:29423] [ 0] /lib64/libpthread.so.0[0x3efec0f7e0]
[node7:29423] [ 1] /public/software//mpi/openmpi/1.8.7/intel/lib/libopen-pal.so.6(opal_memory_ptmalloc2_int_malloc+0x1ef)[0x2abc13be67df]
[node7:29423] [ 2] [node7:29416] *** Process received signal ***
[node7:29416] Signal: Segmentation fault (11)
[node7:29416] Signal code: Address not mapped (1)
[node7:29416] Failing at address: 0x18
/public/software//mpi/openmpi/1.8.7/intel/lib/libopen-pal.so.6(opal_memory_ptmalloc2_malloc+0x58)[0x2abc13be92d8]
[node7:29423] [ 3] /public/software/mpi/openmpi/1.8.7/intel/lib/libmpi_usempif08.so.0(for__get_vm+0x32)[0x2abc12c2a872]
[node7:29423] [ 4] [node7:29421] *** Process received signal ***
[node7:29421] Signal: Segmentation fault (11)
[node7:29421] Signal code: Address not mapped (1)
[node7:29421] Failing at address: 0x18
[node7:29427] [ 0] /lib64/libpthread.so.0[0x3efec0f7e0]
[node7:29427] [ 1] /public/software//mpi/openmpi/1.8.7/intel/lib/libopen-pal.so.6(opal_memory_ptmalloc2_int_malloc+0x1ef)[0x2b21ecf1b7df]
[node7:29427] [ 2] /public/software//mpi/openmpi/1.8.7/intel/lib/libopen-pal.so.6(opal_memory_ptmalloc2_malloc+0x58)[0x2b21ecf1e2d8]
[node7:29427] [ 3] /public/software/mpi/openmpi/1.8.7/intel/lib/libmpi_usempif08.so.0(for__get_vm+0x32)[0x2b21ebf5f872]
[node7:29427] [ 4] [node7:29419] *** Process received signal ***
[node7:29419] Signal: Segmentation fault (11)
[node7:29419] Signal code: Address not mapped (1)
[node7:29419] Failing at address: 0x18
/public/software/mpi/openmpi/1.8.7/intel/lib/libmpi_usempif08.so.0(for__create_lub+0x23)[0x2abc12c230d3]
[node7:29423] [ 5] /public/software/mpi/openmpi/1.8.7/intel/lib/libmpi_usempif08.so.0(for__acquire_lun+0x569)[0x2abc12c22bf9]
[node7:29423] [ 6] yambo[0x91a683]
[node7:29423] [ 7] yambo[0x6879b3]
[node7:29423] [ 8] yambo[0x62dc38]
[node7:29423] [ 9] yambo[0x63d58c]
[node7:29423] [10] yambo[0x630a28]
[node7:29423] [11] yambo[0x4af166]
I am trying to use YAMBO to calculate the excitonic behaviors of 2D tellurene material. I have successfully generated the SAVE file for GW calculations. But I failed in the calculations using gw_ppa.in. I have listed the in and out files here. Could you please tell me how to fix this problem?Thank you very much!
Best regards,
Hao Zhang
===========================================
-------------nscf.in-------------------
===========================================
&control
calculation='nscf',
prefix='hBN',
pseudo_dir = './Pseudos'
nstep = 200
verbosity = 'high'
wf_collect=.true.
/
&system
ibrav = 0,
nat= 3,
ntyp= 1,
force_symmorphic=.true.
ecutwfc = 90,nbnd = 100
/
&electrons
diago_thr_init=5.0e-6,
diago_full_acc=.true.
electron_maxstep = 100,
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.6
conv_thr = 1.0e-8
/
ATOMIC_SPECIES
Te 127.5 Te_ONCV_PBE-1.2.upf
CELL_PARAMETERS angstrom
4.1527778349960691 -0.0000057948704535 -0.0000118543980430
-2.0763939360030590 3.5964082039443106 0.0000118543980430
-0.0000571378208874 0.0000329885362703 20.0048149076412045
ATOMIC_POSITIONS {crystal}
Te 0.0000000032358898 0.9999999967641102 0.4683422825042456
Te 0.3333309996205640 0.6666690393948922 0.3766265757839146
Te 0.6666690261435451 0.3333309928409964 0.5600611827118361
K_POINTS {automatic}
6 6 6 1 1 1
===========================================
-----------gw_ppa.in----------------
===========================================
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
ppa # [R Xp] Plasmon Pole Approximation
gw0 # [R GW] GoWo Quasiparticle energy levels
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
EXXRLvcs= 10 Ry # [XX] Exchange RL components
VXCRLvcs= 997 RL # [XC] XCpotential RL components
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXp
1 | 10 | # [Xp] Polarization function bands
%
NGsBlkXp= 1 Ry # [Xp] Response block size
% LongDrXp
1.000000 | 1.000000 | 1.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 40 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
%QPkrange # # [GW] QP generalized Kpoint/Band indices
3|3|48|49|
%
===========================================
-------------r_em1d_ppa_HF_and_locXC_gw0--------------------------
===========================================
05/11/2020 at 17:19 YAMBO @ node7
[01] CPU structure, Files & I/O Directories
===========================================
* CPU-Threads :2(CPU)-1(threads)-1(threads@X)-1(threads@DIP)-1(threads@SE)-1(threads@RT)-1(threads@K)-1(threads@NL)
* MPI CPU : 2
* THREADS (max): 1
* THREADS TOT(max): 2
* I/O NODES : 1
* NODES(computing): 1
* (I/O): 1
* Fragmented WFs : yes
CORE databases in .
Additional I/O in .
Communications in .
Input file is gw_ppa.in
Report file is ./r_em1d_ppa_HF_and_locXC_gw0_01
Precision is SINGLE
Log files in ./LOG
[RD./SAVE//ns.db1]------------------------------------------
Bands : 100
K-points : 63
G-vectors [RL space]: 232735
Components [wavefunctions]: 29122
Symmetries [spatial+T-rev]: 4
Spinor components : 2
Spin polarizations : 1
Temperature [ev]: 0.000000
Electrons : 48.00000
WF G-vectors : 35267
Max atoms/species : 3
No. of atom species : 1
Exact exchange fraction in XC : 0.000000
Exact exchange screening in XC : 0.000000
Magnetic symmetries : no
- S/N 006060 -------------------------- v.04.05.01 r.00165 -
[02] CORE Variables Setup
=========================
[02.01] Unit cells
==================
Unit cell is Unknown
... containing 3Te atoms
... with scaling factors [a.u.]: 7.84761 6.79623 37.80362
Direct Lattice(DL) unit cell [iru / cc(a.u.)]
A1 = 1.000000 -.1611E-5 -.5926E-6 7.847613 -.1095E-4 -.2240E-4
A2 =-0.500001 1.000000 0.5926E-6 -3.923816 6.796227 0.2240E-4
A3 =-.1376E-4 0.9173E-5 1.000000 -.1080E-3 0.6234E-4 37.80362
DL volume [au]: 2016.
Reciprocal Lattice(RL) unit cell [iku / cc]
B1 = 1.000001 0.500002 0.9173E-5 0.800650 0.462257 0.1525E-5
B2 =0.1611E-5 1.000001 -.9173E-5 0.1290E-5 0.924512 -.1525E-5
B3 =0.5926E-6 -.2963E-6 1.000000 0.4744E-6 -.2739E-6 0.166206
[02.02] Symmetries
==================
DL (S)ymmetries [cc]
[S1] 1.00 0.752E-13 0.00 0.380E-07 1.00 -.145E-12 0.00 0.00 1.00
[S2]0.500 -.866 0.00 -.866 -.500 -.145E-12 0.00 0.00 1.00
[SYMs] Time-reversal derived K-space symmetries: 3 4
[SYMs] Spatial inversion 3 is NOT a symmetry
[SYMs] Group table built correctly
[02.03] RL shells
=================
Shells, format: [S#] G_RL(mHa)
[S137]:997( 4817.) [S136]:991( 4817.) [S135]:985( 4730.) [S134]:975( 4730.)
[S133]:973( 4663.) [S132]:957( 4663.) [S131]:949( 4523.) [S130]:943( 4523.)
[S129]:937( 4475.) [S128]:935( 4419.) [S127]:933( 4419.) [S126]:923( 4417.)
[S125]:917( 4417.) [S124]:911( 4390.) [S123]:907( 4390.) [S122]:899( 4373.)
[S121]:883( 4373.) [S120]:875( 4343.) [S119]:869( 4343.) [S118]:863( 4192.)
[S117]:857( 4192.) [S116]:851( 4110.) [S115]:835( 4110.) [S114]:827( 4067.)
[S113]:823( 4067.) [S112]:815( 4044.) [S111]:809( 4044.) [S110]:803( 3992.)
...
[S12]:67( 648.3499) [S11]:55( 551.6656) [S10]:43( 497.2392) [S9]:41( 482.6056)
[S8]:29( 441.1699) [S7]:17( 427.3588) [S6]:11( 345.3051) [S5]:9( 220.9952)
[S4]:7( 124.3098) [S3]:5( 55.24880) [S2]:3( 13.81220) [S1]:1( 0.000000)
[02.04] K-grid lattice
======================
Compatible Grid is 3D
B1 [rlu]=0.7451E-8 -.7451E-8 0.1667
B2 =0.1667 -.1667 0.1490E-7
B3 =0.1667 0.2980E-7 0.7451E-8
Grid dimensions : 6 6 6
K lattice UC volume [au]:0.5696E-3
[02.05] Energies [ev] & Occupations
===================================
[X]Fermi Level [ev]: -0.09332
[X]VBM / CBm [ev]: 0.000000 0.739038
[X]Electronic Temp. [ev K]: 0.00 0.00
[X]Bosonic Temp. [ev K]: 0.00 0.00
[X]Finite Temperature mode: no
[X]El. density [cm-3]: 0.161E+24
[X]States summary : Full Metallic Empty
0001-0048 0049-0100
[X]Indirect Gaps [ev]: 0.739038 1.523448
[X]Direct Gaps [ev]: 0.919230 2.245072
X BZ K-points : 216
Energy unit is electronVolt [eV]
*X* K [1] : 0.06672 0.115564 0.01385 ( cc) * Comp.s 29021 * weight 0.01852
0.08333 0.08333 0.08333 (rlu)
E -38.61740 -38.61740 -38.61159 -38.61159 -37.29407 -37.29407 -37.28749 -37.28748
E -37.28241 -37.28241 -37.27543 -37.27542 -37.15308 -37.15307 -37.13781 -37.13781
E -37.13494 -37.13494 -35.81987 -35.81987 -35.81921 -35.81921 -35.81605 -35.81603
E -35.81524 -35.81522 -35.80749 -35.80748 -35.80708 -35.80707 -13.47721 -13.47721
E -10.93151 -10.93151 -8.64608 -8.64608 -3.40632 -3.40624 -2.92920 -2.92910
E -2.434 -2.434 -1.177 -1.177 -.6632 -.6632 -.2814E-4 -.3548E-6
E 0.978969 0.979055 1.455161 1.455223 2.007807 2.007812 4.559338 4.559350
E 4.708557 4.708566 5.462112 5.462134 5.549721 5.549733 6.111005 6.111007
E 6.671992 6.671995 6.926119 6.926123 7.345676 7.345682 7.471019 7.471028
E 8.060936 8.060938 9.020474 9.020479 9.108628 9.108634 9.463619 9.463621
E 9.92552 9.92552 10.50265 10.50265 10.80035 10.80036 10.87507 10.87507
E 11.21644 11.21645 12.28899 12.28900 12.84393 12.84395 12.89913 12.89915
E 13.20511 13.20512 13.72476 13.72478
*X* K [2] : 0.06672 0.115564 0.04155 ( cc) * Comp.s 29040 * weight 0.01852
0.08333 0.08333 0.250000 (rlu)
E -38.61740 -38.61740 -38.61159 -38.61159 -37.29407 -37.29407 -37.28749 -37.28748
E -37.28241 -37.28241 -37.27543 -37.27542 -37.15308 -37.15307 -37.13781 -37.13781
E -37.13494 -37.13494 -35.81987 -35.81987 -35.81921 -35.81921 -35.81605 -35.81603
E -35.81524 -35.81522 -35.80749 -35.80748 -35.80708 -35.80706 -13.47721 -13.47721
E -10.93151 -10.93151 -8.64608 -8.64608 -3.40632 -3.40624 -2.92920 -2.92910
E -2.434 -2.434 -1.177 -1.177 -.6632 -.6632 -.2788E-4 -.1901E-6
E 0.978970 0.979056 1.455162 1.455224 2.007805 2.007809 4.572899 4.572914
E 4.688828 4.688840 5.410998 5.411008 5.659926 5.659929 6.046254 6.046257
E 6.651868 6.651872 6.974438 6.974446 7.244265 7.244269 7.536954 7.536959
E 8.160765 8.160767 8.909824 8.909828 9.124154 9.124166 9.415763 9.415767
E 9.95227 9.95227 10.41884 10.41884 10.84641 10.84642 11.00191 11.00192
E 11.25579 11.25579 12.20725 12.20725 12.81994 12.81995 12.93509 12.93510
E 13.23229 13.23230 13.64685 13.64687
*X* K [3] : 0.06672 0.115564 0.06925 ( cc) * Comp.s 29025 * weight 0.01852
0.08333 0.08333 0.416667 (rlu)
E -38.61740 -38.61740 -38.61159 -38.61159 -37.29407 -37.29407 -37.28749 -37.28748
E -37.28241 -37.28241 -37.27543 -37.27542 -37.15308 -37.15307 -37.13781 -37.13781
E -37.13494 -37.13494 -35.81987 -35.81987 -35.81921 -35.81921 -35.81605 -35.81603
E -35.81524 -35.81522 -35.80749 -35.80748 -35.80708 -35.80706 -13.47721 -13.47721
E -10.93151 -10.93151 -8.64608 -8.64608 -3.40632 -3.40624 -2.92920 -2.92910
E -2.434 -2.434 -1.177 -1.177 -.6632 -.6632 -.2768E-4 0.000
E 0.978971 0.979056 1.455163 1.455225 2.007802 2.007806 4.593054 4.593078
E 4.662642 4.662663 5.386692 5.386699 5.785924 5.785937 5.938492 5.938503
E 6.636897 6.636899 7.039587 7.039603 7.154984 7.154996 7.567958 7.567961
E 8.300888 8.300890 8.762452 8.762457 9.130900 9.130915 9.382912 9.382917
E 9.97307 9.97307 10.37223 10.37223 10.84953 10.84953 11.09365 11.09366
E 11.36445 11.36445 12.09134 12.09134 12.80766 12.80767 12.95961 12.95962
E 13.28327 13.28328 13.49533 13.49534
*X* K [4] : 0.06672 0.269649 0.01385 ( cc) * Comp.s 29062 * weight 0.01852
0.08333 0.250000 0.08333 (rlu)
E -38.61721 -38.61721 -38.61114 -38.61114 -37.29176 -37.29175 -37.28712 -37.28709
E -37.27828 -37.27823 -37.27616 -37.27610 -37.15275 -37.15275 -37.14152 -37.14152
E -37.13593 -37.13593 -35.81948 -35.81944 -35.81915 -35.81911 -35.81592 -35.81585
........................
Q [00012] : 0.13344 0.07704 -0.02770 (cc ) * weight 0.01852
Q [00013] :-0.133442 -0.385213 -0.055402 (cc ) * weight 0.01852
Q [00014] : 0.13344 0.07704 -0.05540 (cc ) * weight 0.01852
Q [00015] :-0.133442 -0.385213 -0.083103 (cc ) * weight 0.01852
Q [00016] : 0.13344 0.07704 -0.08310 (cc ) * weight 0.01852
Q [00017] :-0.133442 -0.385213 0.055402 (cc ) * weight 0.01852
Q [00018] : 0.13344 0.07704 0.05540 (cc ) * weight 0.01852
Q [00019] :-0.133442 -0.385213 0.027701 (cc ) * weight 0.01852
Q [00020] : 0.13344 0.07704 0.02770 (cc ) * weight 0.01852
Q [00021] :0.4420E-6 0.3082 -.5069E-6 (cc ) * weight 0.01852
Q [00022] :0.4003 0.7704E-1 0.1018E-5 (cc ) * weight 0.01852
Q [00023] :-0.133441 0.385213 -0.027702 (cc ) * weight 0.01852
Q [00024] : 0.266883 0.154086 -0.027700 (cc ) * weight 0.01852
Q [00025] :-0.133441 0.385213 -0.055403 (cc ) * weight 0.01852
Q [00026] : 0.266883 0.154086 -0.055401 (cc ) * weight 0.01852
Q [00027] :-0.133441 0.385213 0.083102 (cc ) * weight 0.01852
Q [00028] : 0.266883 0.154086 -0.083102 (cc ) * weight 0.01852
Q [00029] :-0.133441 0.385213 0.055401 (cc ) * weight 0.01852
Q [00030] : 0.266883 0.154086 0.055402 (cc ) * weight 0.01852
Q [00031] :-0.133441 0.385213 0.027700 (cc ) * weight 0.01852
Q [00032] : 0.266883 0.154086 0.027701 (cc ) * weight 0.01852
Q [00033] :-.6629E-6 -.4623 0.7635E-6 (cc ) * weight 0.0093
Q [00034] :0.2669 0.3874E-6 0.7635E-6 (cc ) * weight 0.01852
Q [00035] :-0.133441 0.231128 -0.027702 (cc ) * weight 0.01852
Q [00036] :-0.400325 -0.231128 -0.027702 (cc ) * weight 0.01852
Q [00037] :-0.133441 0.231128 -0.055403 (cc ) * weight 0.01852
Q [00038] :-0.400325 -0.231128 -0.055403 (cc ) * weight 0.01852
Q [00039] :-0.133441 0.231128 -0.083104 (cc ) * weight 0.01852
Q [00040] :-0.400325 -0.231128 -0.083104 (cc ) * weight 0.0093
Q [00041] :-0.133441 0.231128 0.055401 (cc ) * weight 0.01852
Q [00042] :-0.133441 0.231128 0.027700 (cc ) * weight 0.01852
Q [00043] :0.1334 -.7704E-1 0.5107E-6 (cc ) * weight 0.0093
Q [00044] : -0.13344 0.07704 -0.02770 (cc ) * weight 0.0093
Q [00045] : -0.13344 0.07704 -0.05540 (cc ) * weight 0.0093
Q [00046] : -0.13344 0.07704 -0.08310 (cc ) * weight 0.0093
Q [00047] : -0.13344 0.07704 0.05540 (cc ) * weight 0.0093
Q [00048] : -0.13344 0.07704 0.02770 (cc ) * weight 0.0093
Q [00049] :-.267 -.462 0.114E-12 (cc ) * weight 0.0093
Q [00050] :-0.266884 -0.462256 -0.027701 (cc ) * weight 0.01852
Q [00051] :-0.266884 -0.462256 -0.055402 (cc ) * weight 0.01852
Q [00052] :-0.266884 -0.462256 -0.083103 (cc ) * weight 0.0093
Q [00053] :0.4003 -.7704E-1 0.1272E-5 (cc ) * weight 0.01852
Q [00054] :-0.266883 0.308170 -0.027702 (cc ) * weight 0.01852
Q [00055] :-0.266883 0.308170 -0.055403 (cc ) * weight 0.01852
Q [00056] :-0.266882 0.308170 0.083102 (cc ) * weight 0.01852
Q [00057] :-0.266882 0.308170 0.055401 (cc ) * weight 0.01852
Q [00058] :-0.266882 0.308170 0.027700 (cc ) * weight 0.01852
Q [00059] :0.2669 -.1541 0.1018E-5 (cc ) * weight 0.0093
Q [00060] :-0.266883 0.154085 -0.027702 (cc ) * weight 0.0093
Q [00061] :-0.266883 0.154085 -0.055403 (cc ) * weight 0.0093
Q [00062] :-0.266883 0.154085 -0.083104 (cc ) * weight 0.0093
Q [00063] :-0.266883 0.154085 0.055401 (cc ) * weight 0.0093
Q [00064] :-0.266883 0.154085 0.027700 (cc ) * weight 0.0093
Q [00065] :0.4003 -.2311 0.1525E-5 (cc ) * weight 0.0046
Q [00066] : 0.400324 -0.231127 -0.027699 (cc ) * weight 0.0093
Q [00067] : 0.400324 -0.231127 -0.055400 (cc ) * weight 0.0093
Q [00068] : 0.400325 -0.231128 0.083104 (cc ) * weight 0.0046
[04] Dipoles
============
[WARNING] DIPOLES database not correct or not present
============
error messge
============
[node7:29427] *** Process received signal ***
[node7:29427] Signal: Segmentation fault (11)
[node7:29427] Signal code: Address not mapped (1)
[node7:29427] Failing at address: 0x18
[node7:29423] *** Process received signal ***
[node7:29423] Signal: Segmentation fault (11)
[node7:29423] Signal code: Address not mapped (1)
[node7:29423] Failing at address: 0x18
[node7:29423] [ 0] /lib64/libpthread.so.0[0x3efec0f7e0]
[node7:29423] [ 1] /public/software//mpi/openmpi/1.8.7/intel/lib/libopen-pal.so.6(opal_memory_ptmalloc2_int_malloc+0x1ef)[0x2abc13be67df]
[node7:29423] [ 2] [node7:29416] *** Process received signal ***
[node7:29416] Signal: Segmentation fault (11)
[node7:29416] Signal code: Address not mapped (1)
[node7:29416] Failing at address: 0x18
/public/software//mpi/openmpi/1.8.7/intel/lib/libopen-pal.so.6(opal_memory_ptmalloc2_malloc+0x58)[0x2abc13be92d8]
[node7:29423] [ 3] /public/software/mpi/openmpi/1.8.7/intel/lib/libmpi_usempif08.so.0(for__get_vm+0x32)[0x2abc12c2a872]
[node7:29423] [ 4] [node7:29421] *** Process received signal ***
[node7:29421] Signal: Segmentation fault (11)
[node7:29421] Signal code: Address not mapped (1)
[node7:29421] Failing at address: 0x18
[node7:29427] [ 0] /lib64/libpthread.so.0[0x3efec0f7e0]
[node7:29427] [ 1] /public/software//mpi/openmpi/1.8.7/intel/lib/libopen-pal.so.6(opal_memory_ptmalloc2_int_malloc+0x1ef)[0x2b21ecf1b7df]
[node7:29427] [ 2] /public/software//mpi/openmpi/1.8.7/intel/lib/libopen-pal.so.6(opal_memory_ptmalloc2_malloc+0x58)[0x2b21ecf1e2d8]
[node7:29427] [ 3] /public/software/mpi/openmpi/1.8.7/intel/lib/libmpi_usempif08.so.0(for__get_vm+0x32)[0x2b21ebf5f872]
[node7:29427] [ 4] [node7:29419] *** Process received signal ***
[node7:29419] Signal: Segmentation fault (11)
[node7:29419] Signal code: Address not mapped (1)
[node7:29419] Failing at address: 0x18
/public/software/mpi/openmpi/1.8.7/intel/lib/libmpi_usempif08.so.0(for__create_lub+0x23)[0x2abc12c230d3]
[node7:29423] [ 5] /public/software/mpi/openmpi/1.8.7/intel/lib/libmpi_usempif08.so.0(for__acquire_lun+0x569)[0x2abc12c22bf9]
[node7:29423] [ 6] yambo[0x91a683]
[node7:29423] [ 7] yambo[0x6879b3]
[node7:29423] [ 8] yambo[0x62dc38]
[node7:29423] [ 9] yambo[0x63d58c]
[node7:29423] [10] yambo[0x630a28]
[node7:29423] [11] yambo[0x4af166]