DIPOLES database not correct or not present

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

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plasmon
Posts: 39
Joined: Thu Aug 23, 2018 9:18 am
Location: Fudan University, Shanghai, China
Contact:

DIPOLES database not correct or not present

Post by plasmon » 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]
Dr. Hao Zhang
Department of Optical Science and Engineering, Fudan University,Shanghai 200433, China
http://homepage.fudan.edu.cn/zhanghao/

User avatar
Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: DIPOLES database not correct or not present

Post by Daniele Varsano » Mon May 11, 2020 10:53 am

Dear Hao Zhang,

please use the upload function to attach input/report files at it is easier to scroll them (you need to rename in an allowed format as .txt).
Here, the code stops because you did not include enough bands in the polarization and GW summation:

Code: Select all

% BndsRnXp
1 | 10 | # [Xp] Polarization function bands
%

% GbndRnge
1 | 40 | # [GW] G[W] bands range
%
From the report file I can see you have 48 filled bands:

Code: Select all

[X]States summary : Full Metallic Empty
0001-0048 0049-0100
and as you are dealing with sum-over-states you need to include also a number of empty states, until convergence.
Note also that EXXRLvcs, VXCRLvcs and NGsBlkXp are parameters that need to be converged.
You can have a look to this GW tutorial to get practice on the code for GW calculations.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

plasmon
Posts: 39
Joined: Thu Aug 23, 2018 9:18 am
Location: Fudan University, Shanghai, China
Contact:

Re: DIPOLES database not correct or not present

Post by plasmon » Tue May 12, 2020 12:19 am

Thank you very much!It works.
Daniele Varsano wrote: Mon May 11, 2020 10:53 am Dear Hao Zhang,

please use the upload function to attach input/report files at it is easier to scroll them (you need to rename in an allowed format as .txt).
Here, the code stops because you did not include enough bands in the polarization and GW summation:

Code: Select all

% BndsRnXp
1 | 10 | # [Xp] Polarization function bands
%

% GbndRnge
1 | 40 | # [GW] G[W] bands range
%
From the report file I can see you have 48 filled bands:

Code: Select all

[X]States summary : Full Metallic Empty
0001-0048 0049-0100
and as you are dealing with sum-over-states you need to include also a number of empty states, until convergence.
Note also that EXXRLvcs, VXCRLvcs and NGsBlkXp are parameters that need to be converged.
You can have a look to this GW tutorial to get practice on the code for GW calculations.

Best,
Daniele
Dr. Hao Zhang
Department of Optical Science and Engineering, Fudan University,Shanghai 200433, China
http://homepage.fudan.edu.cn/zhanghao/

Marzieh
Posts: 30
Joined: Sun Feb 28, 2021 8:46 pm

Re: DIPOLES database not correct or not present

Post by Marzieh » Wed Apr 28, 2021 4:36 am

Hi Developers,
I ha [WARNING] DIPOLES database not correct or missing
[RD./SAVE//ns.kb_pp]------------------------------------------------------------
Fragmentation : yes
- S/N 007733 ---------------------------------------------- v.05.00.01 r.19547 -

[WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file
[WF-Oscillators/G space/Transverse up loader] Normalization (few states) min/max : 0.49781E-13 1.0000 ve these messages in report file.Could you please explain me how to fix them?

Best,
marzieh
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Marzieh Ghoohestani, PhD
Institute of Condensed Matter and Nanosciences,
Université Catholique de Louvain,
8 Chemin des étoiles, 1348 Louvain-la-Neuve, Belgium
https://uclouvain.be/en/directories/marzieh.ghoohestani

User avatar
Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: DIPOLES database not correct or not present

Post by Daniele Varsano » Wed Apr 28, 2021 12:48 pm

Dear Marzieh,
this is just a warning and it is totally harmless.

Yambo just check if a dipole database is already present from previous calculations, if it is missing, or it is not compatible with your input paramters,
yambo emits thwarting and calculate it.
As you can see from the report:

Code: Select all

WARNING] DIPOLES database not correct or missing
...
[WR./50b_9Ry//ndb.dipoles]----------------------------
WR it means dipoles have been calculated and stored in ./50b_9Ry//ndb.dipoles file.

If you repeat a calculation where dipoles can be read using the same label (50b_9Ry) yambo will read it avoiding to recalculate them.
By default yambo check for existing file in the SAVE directory and in the directory indicated by -J

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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